Daily Papers

We implement physics-informed neural networks (PINNs) to solve the time-independent Schr\"odinger equation for three canonical one-dimensional quantum potentials: an infinite square well, a finite square well, and a finite barrier. The PINN models incorporate trial wavefunctions that exactly satisfy boundary conditions (Dirichlet zeros at domain boundaries), and they optimize a loss functional combining the PDE residual with a normalization constraint. For the infinite well, the ground-state energy is known (E = pi^2 in dimensionless units) and held fixed in training, whereas for the finite well and barrier, the eigenenergy is treated as a trainable parameter. We use fully-connected neural networks with smooth activation functions to represent the wavefunction and demonstrate that PINNs can learn the ground-state eigenfunctions and eigenvalues for these quantum systems. The results show that the PINN-predicted wavefunctions closely match analytical solutions or expected behaviors, and the learned eigenenergies converge to known values. We present training logs and convergence of the energy parameter, as well as figures comparing the PINN solutions to exact results. The discussion addresses the performance of PINNs relative to traditional numerical methods, highlighting challenges such as convergence to the correct eigenvalue, sensitivity to initialization, and the difficulty of modeling discontinuous potentials. We also discuss the importance of the normalization term to resolve the scaling ambiguity of the wavefunction. Finally, we conclude that PINNs are a viable approach for quantum eigenvalue problems, and we outline future directions including extensions to higher-dimensional and time-dependent Schr\"odinger equations.

Transformers have become foundational architectures for both natural language and computer vision tasks. However, the high computational cost makes it quite challenging to deploy on resource-constraint devices. This paper investigates the computational bottleneck modules of efficient transformer, i.e., normalization layers and attention modules. LayerNorm is commonly used in transformer architectures but is not computational friendly due to statistic calculation during inference. However, replacing LayerNorm with more efficient BatchNorm in transformer often leads to inferior performance and collapse in training. To address this problem, we propose a novel method named PRepBN to progressively replace LayerNorm with re-parameterized BatchNorm in training. Moreover, we propose a simplified linear attention (SLA) module that is simple yet effective to achieve strong performance. Extensive experiments on image classification as well as object detection demonstrate the effectiveness of our proposed method. For example, our SLAB-Swin obtains 83.6% top-1 accuracy on ImageNet-1K with 16.2ms latency, which is 2.4ms less than that of Flatten-Swin with 0.1% higher accuracy. We also evaluated our method for language modeling task and obtain comparable performance and lower latency.Codes are publicly available at https://github.com/xinghaochen/SLAB and https://github.com/mindspore-lab/models/tree/master/research/huawei-noah/SLAB.

Recurrent models are a popular choice for video enhancement tasks such as video denoising or super-resolution. In this work, we focus on their stability as dynamical systems and show that they tend to fail catastrophically at inference time on long video sequences. To address this issue, we (1) introduce a diagnostic tool which produces input sequences optimized to trigger instabilities and that can be interpreted as visualizations of temporal receptive fields, and (2) propose two approaches to enforce the stability of a model during training: constraining the spectral norm or constraining the stable rank of its convolutional layers. We then introduce Stable Rank Normalization for Convolutional layers (SRN-C), a new algorithm that enforces these constraints. Our experimental results suggest that SRN-C successfully enforces stability in recurrent video processing models without a significant performance loss.

Adapting Large Language Models (LLMs) for agent tasks is critical in developing language agents. Direct Preference Optimization (DPO) is a promising technique for this adaptation with the alleviation of compounding errors, offering a means to directly optimize Reinforcement Learning (RL) objectives. However, applying DPO to multi-turn tasks presents challenges due to the inability to cancel the partition function. Overcoming this obstacle involves making the partition function independent of the current state and addressing length disparities between preferred and dis-preferred trajectories. In this light, we replace the policy constraint with the state-action occupancy measure constraint in the RL objective and add length normalization to the Bradley-Terry model, yielding a novel loss function named DMPO for multi-turn agent tasks with theoretical explanations. Extensive experiments on three multi-turn agent task datasets confirm the effectiveness and superiority of the DMPO loss. The code is available at https://github.com/swt-user/DMPO.

Given the existence of various forward and inverse problems in combustion studies and applications that necessitate distinct methods for resolution, a framework to solve them in a unified way is critically needed. A promising approach is the integration of machine learning methods with governing equations of combustion systems, which exhibits superior generality and few-shot learning ability compared to purely data-driven methods. In this work, the FlamePINN-1D framework is proposed to solve the forward and inverse problems of 1D laminar flames based on physics-informed neural networks. Three cases with increasing complexity have been tested: Case 1 are freely-propagating premixed (FPP) flames with simplified physical models, while Case 2 and Case 3 are FPP and counterflow premixed (CFP) flames with detailed models, respectively. For forward problems, FlamePINN-1D aims to solve the flame fields and infer the unknown eigenvalues (such as laminar flame speeds) under the constraints of governing equations and boundary conditions. For inverse problems, FlamePINN-1D aims to reconstruct the continuous fields and infer the unknown parameters (such as transport and chemical kinetics parameters) from noisy sparse observations of the flame. Our results strongly validate these capabilities of FlamePINN-1D across various flames and working conditions. Compared to traditional methods, FlamePINN-1D is differentiable and mesh-free, exhibits no discretization errors, and is easier to implement for inverse problems. The inverse problem results also indicate the possibility of optimizing chemical mechanisms from measurements of laboratory 1D flames. Furthermore, some proposed strategies, such as hard constraints and thin-layer normalization, are proven to be essential for the robust learning of FlamePINN-1D. The code for this paper is partially available at https://github.com/CAME-THU/FlamePINN-1D.

As the size of large language models (LLMs) continues to grow, model compression without sacrificing accuracy has become a crucial challenge for deployment. While some quantization methods, such as GPTQ, have made progress in achieving acceptable 4-bit weight-only quantization, attempts at lower bit quantization often result in severe performance degradation. In this paper, we introduce a technique called norm tweaking, which can be used as a plugin in current PTQ methods to achieve high precision while being cost-efficient. Our approach is inspired by the observation that rectifying the quantized activation distribution to match its float counterpart can readily restore accuracy for LLMs. To achieve this, we carefully design a tweaking strategy that includes calibration data generation and channel-wise distance constraint to update the weights of normalization layers for better generalization. We conduct extensive experiments on various datasets using several open-sourced LLMs. Our method demonstrates significant improvements in both weight-only quantization and joint quantization of weights and activations, surpassing existing PTQ methods. On GLM-130B and OPT-66B, our method even achieves the same level of accuracy at 2-bit quantization as their float ones. Our simple and effective approach makes it more practical for real-world applications.

Weakly supervised object localization (WSOL) is a challenging task aiming to localize objects with only image-level supervision. Recent works apply visual transformer to WSOL and achieve significant success by exploiting the long-range feature dependency in self-attention mechanism. However, existing transformer-based methods synthesize the classification feature maps as the localization map, which leads to optimization conflicts between classification and localization tasks. To address this problem, we propose to learn a task-specific spatial-aware token (SAT) to condition localization in a weakly supervised manner. Specifically, a spatial token is first introduced in the input space to aggregate representations for localization task. Then a spatial aware attention module is constructed, which allows spatial token to generate foreground probabilities of different patches by querying and to extract localization knowledge from the classification task. Besides, for the problem of sparse and unbalanced pixel-level supervision obtained from the image-level label, two spatial constraints, including batch area loss and normalization loss, are designed to compensate and enhance this supervision. Experiments show that the proposed SAT achieves state-of-the-art performance on both CUB-200 and ImageNet, with 98.45% and 73.13% GT-known Loc, respectively. Even under the extreme setting of using only 1 image per class from ImageNet for training, SAT already exceeds the SOTA method by 2.1% GT-known Loc. Code and models are available at https://github.com/wpy1999/SAT.

We present weight normalization: a reparameterization of the weight vectors in a neural network that decouples the length of those weight vectors from their direction. By reparameterizing the weights in this way we improve the conditioning of the optimization problem and we speed up convergence of stochastic gradient descent. Our reparameterization is inspired by batch normalization but does not introduce any dependencies between the examples in a minibatch. This means that our method can also be applied successfully to recurrent models such as LSTMs and to noise-sensitive applications such as deep reinforcement learning or generative models, for which batch normalization is less well suited. Although our method is much simpler, it still provides much of the speed-up of full batch normalization. In addition, the computational overhead of our method is lower, permitting more optimization steps to be taken in the same amount of time. We demonstrate the usefulness of our method on applications in supervised image recognition, generative modelling, and deep reinforcement learning.

Normalizing flows are powerful non-parametric statistical models that function as a hybrid between density estimators and generative models. Current learning algorithms for normalizing flows assume that data points are sampled independently, an assumption that is frequently violated in practice, which may lead to erroneous density estimation and data generation. We propose a likelihood objective of normalizing flows incorporating dependencies between the data points, for which we derive a flexible and efficient learning algorithm suitable for different dependency structures. We show that respecting dependencies between observations can improve empirical results on both synthetic and real-world data, and leads to higher statistical power in a downstream application to genome-wide association studies.

Wider adoption of neural networks in many critical domains such as finance and healthcare is being hindered by the need to explain their predictions and to impose additional constraints on them. Monotonicity constraint is one of the most requested properties in real-world scenarios and is the focus of this paper. One of the oldest ways to construct a monotonic fully connected neural network is to constrain signs on its weights. Unfortunately, this construction does not work with popular non-saturated activation functions as it can only approximate convex functions. We show this shortcoming can be fixed by constructing two additional activation functions from a typical unsaturated monotonic activation function and employing each of them on the part of neurons. Our experiments show this approach of building monotonic neural networks has better accuracy when compared to other state-of-the-art methods, while being the simplest one in the sense of having the least number of parameters, and not requiring any modifications to the learning procedure or post-learning steps. Finally, we prove it can approximate any continuous monotone function on a compact subset of R^n.

We introduce Feasible Learning (FL), a sample-centric learning paradigm where models are trained by solving a feasibility problem that bounds the loss for each training sample. In contrast to the ubiquitous Empirical Risk Minimization (ERM) framework, which optimizes for average performance, FL demands satisfactory performance on every individual data point. Since any model that meets the prescribed performance threshold is a valid FL solution, the choice of optimization algorithm and its dynamics play a crucial role in shaping the properties of the resulting solutions. In particular, we study a primal-dual approach which dynamically re-weights the importance of each sample during training. To address the challenge of setting a meaningful threshold in practice, we introduce a relaxation of FL that incorporates slack variables of minimal norm. Our empirical analysis, spanning image classification, age regression, and preference optimization in large language models, demonstrates that models trained via FL can learn from data while displaying improved tail behavior compared to ERM, with only a marginal impact on average performance.

We present accumulator-aware quantization (A2Q), a novel weight quantization method designed to train quantized neural networks (QNNs) to avoid overflow when using low-precision accumulators during inference. A2Q introduces a unique formulation inspired by weight normalization that constrains the L1-norm of model weights according to accumulator bit width bounds that we derive. Thus, in training QNNs for low-precision accumulation, A2Q also inherently promotes unstructured weight sparsity to guarantee overflow avoidance. We apply our method to deep learning-based computer vision tasks to show that A2Q can train QNNs for low-precision accumulators while maintaining model accuracy competitive with a floating-point baseline. In our evaluations, we consider the impact of A2Q on both general-purpose platforms and programmable hardware. However, we primarily target model deployment on FPGAs because they can be programmed to fully exploit custom accumulator bit widths. Our experimentation shows accumulator bit width significantly impacts the resource efficiency of FPGA-based accelerators. On average across our benchmarks, A2Q offers up to a 2.3x reduction in resource utilization over 32-bit accumulator counterparts with 99.2% of the floating-point model accuracy.

Normalizing Flows explicitly maximize a full-dimensional likelihood on the training data. However, real data is typically only supported on a lower-dimensional manifold leading the model to expend significant compute on modeling noise. Injective Flows fix this by jointly learning a manifold and the distribution on it. So far, they have been limited by restrictive architectures and/or high computational cost. We lift both constraints by a new efficient estimator for the maximum likelihood loss, compatible with free-form bottleneck architectures. We further show that naively learning both the data manifold and the distribution on it can lead to divergent solutions, and use this insight to motivate a stable maximum likelihood training objective. We perform extensive experiments on toy, tabular and image data, demonstrating the competitive performance of the resulting model.

We study the problem of constrained efficient global optimization, where both the objective and constraints are expensive black-box functions that can be learned with Gaussian processes. We propose CONFIG (CONstrained efFIcient Global Optimization), a simple and effective algorithm to solve it. Under certain regularity assumptions, we show that our algorithm enjoys the same cumulative regret bound as that in the unconstrained case and similar cumulative constraint violation upper bounds. For commonly used Matern and Squared Exponential kernels, our bounds are sublinear and allow us to derive a convergence rate to the optimal solution of the original constrained problem. In addition, our method naturally provides a scheme to declare infeasibility when the original black-box optimization problem is infeasible. Numerical experiments on sampled instances from the Gaussian process, artificial numerical problems, and a black-box building controller tuning problem all demonstrate the competitive performance of our algorithm. Compared to the other state-of-the-art methods, our algorithm significantly improves the theoretical guarantees, while achieving competitive empirical performance.

Deep Generative Models (DGMs) have been shown to be powerful tools for generating tabular data, as they have been increasingly able to capture the complex distributions that characterize them. However, to generate realistic synthetic data, it is often not enough to have a good approximation of their distribution, as it also requires compliance with constraints that encode essential background knowledge on the problem at hand. In this paper, we address this limitation and show how DGMs for tabular data can be transformed into Constrained Deep Generative Models (C-DGMs), whose generated samples are guaranteed to be compliant with the given constraints. This is achieved by automatically parsing the constraints and transforming them into a Constraint Layer (CL) seamlessly integrated with the DGM. Our extensive experimental analysis with various DGMs and tasks reveals that standard DGMs often violate constraints, some exceeding 95% non-compliance, while their corresponding C-DGMs are never non-compliant. Then, we quantitatively demonstrate that, at training time, C-DGMs are able to exploit the background knowledge expressed by the constraints to outperform their standard counterparts with up to 6.5% improvement in utility and detection. Further, we show how our CL does not necessarily need to be integrated at training time, as it can be also used as a guardrail at inference time, still producing some improvements in the overall performance of the models. Finally, we show that our CL does not hinder the sample generation time of the models.

In this article, we introduce a novel normalization technique for neural network weight matrices, which we term weight conditioning. This approach aims to narrow the gap between the smallest and largest singular values of the weight matrices, resulting in better-conditioned matrices. The inspiration for this technique partially derives from numerical linear algebra, where well-conditioned matrices are known to facilitate stronger convergence results for iterative solvers. We provide a theoretical foundation demonstrating that our normalization technique smoothens the loss landscape, thereby enhancing convergence of stochastic gradient descent algorithms. Empirically, we validate our normalization across various neural network architectures, including Convolutional Neural Networks (CNNs), Vision Transformers (ViT), Neural Radiance Fields (NeRF), and 3D shape modeling. Our findings indicate that our normalization method is not only competitive but also outperforms existing weight normalization techniques from the literature.

The standard normalization method for neural network (NN) models used in Natural Language Processing (NLP) is layer normalization (LN). This is different than batch normalization (BN), which is widely-adopted in Computer Vision. The preferred use of LN in NLP is principally due to the empirical observation that a (naive/vanilla) use of BN leads to significant performance degradation for NLP tasks; however, a thorough understanding of the underlying reasons for this is not always evident. In this paper, we perform a systematic study of NLP transformer models to understand why BN has a poor performance, as compared to LN. We find that the statistics of NLP data across the batch dimension exhibit large fluctuations throughout training. This results in instability, if BN is naively implemented. To address this, we propose Power Normalization (PN), a novel normalization scheme that resolves this issue by (i) relaxing zero-mean normalization in BN, (ii) incorporating a running quadratic mean instead of per batch statistics to stabilize fluctuations, and (iii) using an approximate backpropagation for incorporating the running statistics in the forward pass. We show theoretically, under mild assumptions, that PN leads to a smaller Lipschitz constant for the loss, compared with BN. Furthermore, we prove that the approximate backpropagation scheme leads to bounded gradients. We extensively test PN for transformers on a range of NLP tasks, and we show that it significantly outperforms both LN and BN. In particular, PN outperforms LN by 0.4/0.6 BLEU on IWSLT14/WMT14 and 5.6/3.0 PPL on PTB/WikiText-103. We make our code publicly available at https://github.com/sIncerass/powernorm.

We show that deep neural networks (DNNs) can efficiently learn any composition of functions with bounded F_{1}-norm, which allows DNNs to break the curse of dimensionality in ways that shallow networks cannot. More specifically, we derive a generalization bound that combines a covering number argument for compositionality, and the F_{1}-norm (or the related Barron norm) for large width adaptivity. We show that the global minimizer of the regularized loss of DNNs can fit for example the composition of two functions f^{*}=hcirc g from a small number of observations, assuming g is smooth/regular and reduces the dimensionality (e.g. g could be the modulo map of the symmetries of f^{*}), so that h can be learned in spite of its low regularity. The measures of regularity we consider is the Sobolev norm with different levels of differentiability, which is well adapted to the F_{1} norm. We compute scaling laws empirically and observe phase transitions depending on whether g or h is harder to learn, as predicted by our theory.

We propose a constraint learning schema for fine-tuning Large Language Models (LLMs) with attribute control. Given a training corpus and control criteria formulated as a sequence-level constraint on model outputs, our method fine-tunes the LLM on the training corpus while enhancing constraint satisfaction with minimal impact on its utility and generation quality. Specifically, our approach regularizes the LLM training by penalizing the KL divergence between the desired output distribution, which satisfies the constraints, and the LLM's posterior. This regularization term can be approximated by an auxiliary model trained to decompose the sequence-level constraints into token-level guidance, allowing the term to be measured by a closed-form formulation. To further improve efficiency, we design a parallel scheme for concurrently updating both the LLM and the auxiliary model. We evaluate the empirical performance of our approach by controlling the toxicity when training an LLM. We show that our approach leads to an LLM that produces fewer inappropriate responses while achieving competitive performance on benchmarks and a toxicity detection task.

Embedding knowledge graphs (KGs) into continuous vector spaces is a focus of current research. Early works performed this task via simple models developed over KG triples. Recent attempts focused on either designing more complicated triple scoring models, or incorporating extra information beyond triples. This paper, by contrast, investigates the potential of using very simple constraints to improve KG embedding. We examine non-negativity constraints on entity representations and approximate entailment constraints on relation representations. The former help to learn compact and interpretable representations for entities. The latter further encode regularities of logical entailment between relations into their distributed representations. These constraints impose prior beliefs upon the structure of the embedding space, without negative impacts on efficiency or scalability. Evaluation on WordNet, Freebase, and DBpedia shows that our approach is simple yet surprisingly effective, significantly and consistently outperforming competitive baselines. The constraints imposed indeed improve model interpretability, leading to a substantially increased structuring of the embedding space. Code and data are available at https://github.com/iieir-km/ComplEx-NNE_AER.

Seven years ago, researchers proposed a postprocessing method to equalize the error rates of a model across different demographic groups. The work launched hundreds of papers purporting to improve over the postprocessing baseline. We empirically evaluate these claims through thousands of model evaluations on several tabular datasets. We find that the fairness-accuracy Pareto frontier achieved by postprocessing contains all other methods we were feasibly able to evaluate. In doing so, we address two common methodological errors that have confounded previous observations. One relates to the comparison of methods with different unconstrained base models. The other concerns methods achieving different levels of constraint relaxation. At the heart of our study is a simple idea we call unprocessing that roughly corresponds to the inverse of postprocessing. Unprocessing allows for a direct comparison of methods using different underlying models and levels of relaxation.

Generalization bounds which assess the difference between the true risk and the empirical risk, have been studied extensively. However, to obtain bounds, current techniques use strict assumptions such as a uniformly bounded or a Lipschitz loss function. To avoid these assumptions, in this paper, we follow an alternative approach: we relax uniform bounds assumptions by using on-average bounded loss and on-average bounded gradient norm assumptions. Following this relaxation, we propose a new generalization bound that exploits the contractivity of the log-Sobolev inequalities. These inequalities add an additional loss-gradient norm term to the generalization bound, which is intuitively a surrogate of the model complexity. We apply the proposed bound on Bayesian deep nets and empirically analyze the effect of this new loss-gradient norm term on different neural architectures.

Ensuring reliable confidence scores from deep networks is of pivotal importance in critical decision-making systems, notably in the medical domain. While recent literature on calibrating deep segmentation networks has led to significant progress, their uncertainty is usually modeled by leveraging the information of individual pixels, which disregards the local structure of the object of interest. In particular, only the recent Spatially Varying Label Smoothing (SVLS) approach addresses this issue by softening the pixel label assignments with a discrete spatial Gaussian kernel. In this work, we first present a constrained optimization perspective of SVLS and demonstrate that it enforces an implicit constraint on soft class proportions of surrounding pixels. Furthermore, our analysis shows that SVLS lacks a mechanism to balance the contribution of the constraint with the primary objective, potentially hindering the optimization process. Based on these observations, we propose a principled and simple solution based on equality constraints on the logit values, which enables to control explicitly both the enforced constraint and the weight of the penalty, offering more flexibility. Comprehensive experiments on a variety of well-known segmentation benchmarks demonstrate the superior performance of the proposed approach.

Low-resource language translation is a challenging but socially valuable NLP task. Building on recent work adapting the Transformer's normalization to this setting, we propose QKNorm, a normalization technique that modifies the attention mechanism to make the softmax function less prone to arbitrary saturation without sacrificing expressivity. Specifically, we apply ell_2 normalization along the head dimension of each query and key matrix prior to multiplying them and then scale up by a learnable parameter instead of dividing by the square root of the embedding dimension. We show improvements averaging 0.928 BLEU over state-of-the-art bilingual benchmarks for 5 low-resource translation pairs from the TED Talks corpus and IWSLT'15.

Text Normalization is an integral part of any text-to-speech synthesis system. In a natural language text, there are elements such as numbers, dates, abbreviations, etc. that belong to other semiotic classes. They are called non-standard words (NSW) and need to be expanded into ordinary words. For this purpose, it is necessary to identify the semiotic class of each NSW. The taxonomy of semiotic classes adapted to the Lithuanian language is presented in the work. Sets of rules are created for detecting and expanding NSWs based on regular expressions. Experiments with three completely different data sets were performed and the accuracy was assessed. Causes of errors are explained and recommendations are given for the development of text normalization rules.

With the widespread adoption of machine learning systems, the need to curtail their behavior has become increasingly apparent. This is evidenced by recent advancements towards developing models that satisfy robustness, safety, and fairness requirements. These requirements can be imposed (with generalization guarantees) by formulating constrained learning problems that can then be tackled by dual ascent algorithms. Yet, though these algorithms converge in objective value, even in non-convex settings, they cannot guarantee that their outcome is feasible. Doing so requires randomizing over all iterates, which is impractical in virtually any modern applications. Still, final iterates have been observed to perform well in practice. In this work, we address this gap between theory and practice by characterizing the constraint violation of Lagrangian minimizers associated with optimal dual variables, despite lack of convexity. To do this, we leverage the fact that non-convex, finite-dimensional constrained learning problems can be seen as parametrizations of convex, functional problems. Our results show that rich parametrizations effectively mitigate the issue of feasibility in dual methods, shedding light on prior empirical successes of dual learning. We illustrate our findings in fair learning tasks.

A major challenge in structured prediction is to represent the interdependencies within output structures. When outputs are structured as sequences, linear-chain conditional random fields (CRFs) are a widely used model class which can learn local dependencies in the output. However, the CRF's Markov assumption makes it impossible for CRFs to represent distributions with nonlocal dependencies, and standard CRFs are unable to respect nonlocal constraints of the data (such as global arity constraints on output labels). We present a generalization of CRFs that can enforce a broad class of constraints, including nonlocal ones, by specifying the space of possible output structures as a regular language L. The resulting regular-constrained CRF (RegCCRF) has the same formal properties as a standard CRF, but assigns zero probability to all label sequences not in L. Notably, RegCCRFs can incorporate their constraints during training, while related models only enforce constraints during decoding. We prove that constrained training is never worse than constrained decoding, and show empirically that it can be substantially better in practice. Additionally, we demonstrate a practical benefit on downstream tasks by incorporating a RegCCRF into a deep neural model for semantic role labeling, exceeding state-of-the-art results on a standard dataset.

Online Normalization is a new technique for normalizing the hidden activations of a neural network. Like Batch Normalization, it normalizes the sample dimension. While Online Normalization does not use batches, it is as accurate as Batch Normalization. We resolve a theoretical limitation of Batch Normalization by introducing an unbiased technique for computing the gradient of normalized activations. Online Normalization works with automatic differentiation by adding statistical normalization as a primitive. This technique can be used in cases not covered by some other normalizers, such as recurrent networks, fully connected networks, and networks with activation memory requirements prohibitive for batching. We show its applications to image classification, image segmentation, and language modeling. We present formal proofs and experimental results on ImageNet, CIFAR, and PTB datasets.

User alignment is crucial for adapting general-purpose language models (LMs) to downstream tasks, but human annotations are often not available for all types of instructions, especially those with customized constraints. We observe that user instructions typically contain constraints. While assessing response quality in terms of the whole instruction is often costly, efficiently evaluating the satisfaction rate of constraints is feasible. We investigate common constraints in NLP tasks, categorize them into three classes based on the types of their arguments, and propose a unified framework, ACT (Aligning to ConsTraints), to automatically produce supervision signals for user alignment with constraints. Specifically, ACT uses constraint verifiers, which are typically easy to implement in practice, to compute constraint satisfaction rate (CSR) of each response. It samples multiple responses for each prompt and collect preference labels based on their CSR automatically. Subsequently, ACT adapts the LM to the target task through a ranking-based learning process. Experiments on fine-grained entity typing, abstractive summarization, and temporal question answering show that ACT is able to enhance LMs' capability to adhere to different classes of constraints, thereby improving task performance. Further experiments show that the constraint-following capabilities are transferable.

Normalization techniques are a boon for modern deep learning. They let weights converge more quickly with often better generalization performances. It has been argued that the normalization-induced scale invariance among the weights provides an advantageous ground for gradient descent (GD) optimizers: the effective step sizes are automatically reduced over time, stabilizing the overall training procedure. It is often overlooked, however, that the additional introduction of momentum in GD optimizers results in a far more rapid reduction in effective step sizes for scale-invariant weights, a phenomenon that has not yet been studied and may have caused unwanted side effects in the current practice. This is a crucial issue because arguably the vast majority of modern deep neural networks consist of (1) momentum-based GD (e.g. SGD or Adam) and (2) scale-invariant parameters. In this paper, we verify that the widely-adopted combination of the two ingredients lead to the premature decay of effective step sizes and sub-optimal model performances. We propose a simple and effective remedy, SGDP and AdamP: get rid of the radial component, or the norm-increasing direction, at each optimizer step. Because of the scale invariance, this modification only alters the effective step sizes without changing the effective update directions, thus enjoying the original convergence properties of GD optimizers. Given the ubiquity of momentum GD and scale invariance in machine learning, we have evaluated our methods against the baselines on 13 benchmarks. They range from vision tasks like classification (e.g. ImageNet), retrieval (e.g. CUB and SOP), and detection (e.g. COCO) to language modelling (e.g. WikiText) and audio classification (e.g. DCASE) tasks. We verify that our solution brings about uniform gains in those benchmarks. Source code is available at https://github.com/clovaai/AdamP.

The dominant approach to generating from language models subject to some constraint is locally constrained decoding (LCD), incrementally sampling tokens at each time step such that the constraint is never violated. Typically, this is achieved through token masking: looping over the vocabulary and excluding non-conforming tokens. There are two important problems with this approach. (i) Evaluating the constraint on every token can be prohibitively expensive -- LM vocabularies often exceed 100,000 tokens. (ii) LCD can distort the global distribution over strings, sampling tokens based only on local information, even if they lead down dead-end paths. This work introduces a new algorithm that addresses both these problems. First, to avoid evaluating a constraint on the full vocabulary at each step of generation, we propose an adaptive rejection sampling algorithm that typically requires orders of magnitude fewer constraint evaluations. Second, we show how this algorithm can be extended to produce low-variance, unbiased estimates of importance weights at a very small additional cost -- estimates that can be soundly used within previously proposed sequential Monte Carlo algorithms to correct for the myopic behavior of local constraint enforcement. Through extensive empirical evaluation in text-to-SQL, molecular synthesis, goal inference, pattern matching, and JSON domains, we show that our approach is superior to state-of-the-art baselines, supporting a broader class of constraints and improving both runtime and performance. Additional theoretical and empirical analyses show that our method's runtime efficiency is driven by its dynamic use of computation, scaling with the divergence between the unconstrained and constrained LM, and as a consequence, runtime improvements are greater for better models.

Deep learning models have become increasingly useful in many different industries. On the domain of image classification, convolutional neural networks proved the ability to learn robust features for the closed set problem, as shown in many different datasets, such as MNIST FASHIONMNIST, CIFAR10, CIFAR100, and IMAGENET. These approaches use deep neural networks with dense layers with softmax activation functions in order to learn features that can separate classes in a latent space. However, this traditional approach is not useful for identifying classes unseen on the training set, known as the open set problem. A similar problem occurs in scenarios involving learning on small data. To tackle both problems, few-shot learning has been proposed. In particular, metric learning learns features that obey constraints of a metric distance in the latent space in order to perform classification. However, while this approach proves to be useful for the open set problem, current implementation requires pair-wise training, where both positive and negative examples of similar images are presented during the training phase, which limits the applicability of these approaches in large data or large class scenarios given the combinatorial nature of the possible inputs.In this paper, we present a constraint-based approach applied to the representations in the latent space under the normalized softmax loss, proposed by[18]. We experimentally validate the proposed approach for the classification of unseen classes on different datasets using both metric learning and the normalized softmax loss, on disjoint and joint scenarios. Our results show that not only our proposed strategy can be efficiently trained on larger set of classes, as it does not require pairwise learning, but also present better classification results than the metric learning strategies surpassing its accuracy by a significant margin.

Normalization layers are a staple in state-of-the-art deep neural network architectures. They are widely believed to stabilize training, enable higher learning rate, accelerate convergence and improve generalization, though the reason for their effectiveness is still an active research topic. In this work, we challenge the commonly-held beliefs by showing that none of the perceived benefits is unique to normalization. Specifically, we propose fixed-update initialization (Fixup), an initialization motivated by solving the exploding and vanishing gradient problem at the beginning of training via properly rescaling a standard initialization. We find training residual networks with Fixup to be as stable as training with normalization -- even for networks with 10,000 layers. Furthermore, with proper regularization, Fixup enables residual networks without normalization to achieve state-of-the-art performance in image classification and machine translation.

Model pruning is a popular approach to enable the deployment of large deep learning models on edge devices with restricted computational or storage capacities. Although sparse models achieve performance comparable to that of their dense counterparts at the level of the entire dataset, they exhibit high accuracy drops for some data sub-groups. Existing methods to mitigate this disparate impact induced by pruning (i) rely on surrogate metrics that address the problem indirectly and have limited interpretability; or (ii) scale poorly with the number of protected sub-groups in terms of computational cost. We propose a constrained optimization approach that directly addresses the disparate impact of pruning: our formulation bounds the accuracy change between the dense and sparse models, for each sub-group. This choice of constraints provides an interpretable success criterion to determine if a pruned model achieves acceptable disparity levels. Experimental results demonstrate that our technique scales reliably to problems involving large models and hundreds of protected sub-groups.

Although transformers are remarkably effective for many tasks, there are some surprisingly easy-looking regular languages that they struggle with. Hahn shows that for languages where acceptance depends on a single input symbol, a transformer's classification decisions become less and less confident (that is, with cross-entropy approaching 1 bit per string) as input strings get longer and longer. We examine this limitation using two languages: PARITY, the language of bit strings with an odd number of 1s, and FIRST, the language of bit strings starting with a 1. We demonstrate three ways of overcoming the limitation suggested by Hahn's lemma. First, we settle an open question by constructing a transformer that recognizes PARITY with perfect accuracy, and similarly for FIRST. Second, we use layer normalization to bring the cross-entropy of both models arbitrarily close to zero. Third, when transformers need to focus on a single position, as for FIRST, we find that they can fail to generalize to longer strings; we offer a simple remedy to this problem that also improves length generalization in machine translation.

Layer normalization (LN) is a widely adopted deep learning technique especially in the era of foundation models. Recently, LN has been shown to be surprisingly effective in federated learning (FL) with non-i.i.d. data. However, exactly why and how it works remains mysterious. In this work, we reveal the profound connection between layer normalization and the label shift problem in federated learning. To understand layer normalization better in FL, we identify the key contributing mechanism of normalization methods in FL, called feature normalization (FN), which applies normalization to the latent feature representation before the classifier head. Although LN and FN do not improve expressive power, they control feature collapse and local overfitting to heavily skewed datasets, and thus accelerates global training. Empirically, we show that normalization leads to drastic improvements on standard benchmarks under extreme label shift. Moreover, we conduct extensive ablation studies to understand the critical factors of layer normalization in FL. Our results verify that FN is an essential ingredient inside LN to significantly improve the convergence of FL while remaining robust to learning rate choices, especially under extreme label shift where each client has access to few classes.

We propose a novel neural network architecture, the normalized Transformer (nGPT) with representation learning on the hypersphere. In nGPT, all vectors forming the embeddings, MLP, attention matrices and hidden states are unit norm normalized. The input stream of tokens travels on the surface of a hypersphere, with each layer contributing a displacement towards the target output predictions. These displacements are defined by the MLP and attention blocks, whose vector components also reside on the same hypersphere. Experiments show that nGPT learns much faster, reducing the number of training steps required to achieve the same accuracy by a factor of 4 to 20, depending on the sequence length.

We consider a binary classification problem under group fairness constraints, which can be one of Demographic Parity (DP), Equalized Opportunity (EOp), or Equalized Odds (EO). We propose an explicit characterization of Bayes optimal classifier under the fairness constraints, which turns out to be a simple modification rule of the unconstrained classifier. Namely, we introduce a novel instance-level measure of bias, which we call bias score, and the modification rule is a simple linear rule on top of the finite amount of bias scores.Based on this characterization, we develop a post-hoc approach that allows us to adapt to fairness constraints while maintaining high accuracy. In the case of DP and EOp constraints, the modification rule is thresholding a single bias score, while in the case of EO constraints we are required to fit a linear modification rule with 2 parameters. The method can also be applied for composite group-fairness criteria, such as ones involving several sensitive attributes.

Imbalanced distributions are ubiquitous in real-world data. They create constraints on Deep Neural Networks to represent the minority labels and avoid bias towards majority labels. The extensive body of imbalanced approaches address categorical label spaces but fail to effectively extend to regression problems where the label space is continuous. Local and global correlations among continuous labels provide valuable insights towards effectively modelling relationships in feature space. In this work, we propose ConR, a contrastive regularizer that models global and local label similarities in feature space and prevents the features of minority samples from being collapsed into their majority neighbours. ConR discerns the disagreements between the label space and feature space and imposes a penalty on these disagreements. ConR addresses the continuous nature of label space with two main strategies in a contrastive manner: incorrect proximities are penalized proportionate to the label similarities and the correct ones are encouraged to model local similarities. ConR consolidates essential considerations into a generic, easy-to-integrate, and efficient method that effectively addresses deep imbalanced regression. Moreover, ConR is orthogonal to existing approaches and smoothly extends to uni- and multi-dimensional label spaces. Our comprehensive experiments show that ConR significantly boosts the performance of all the state-of-the-art methods on four large-scale deep imbalanced regression benchmarks. Our code is publicly available in https://github.com/BorealisAI/ConR.

Recently, DeepNorm scales Transformers into extremely deep (i.e., 1000 layers) and reveals the promising potential of deep scaling. To stabilize the training of deep models, DeepNorm (Wang et al., 2022) attempts to constrain the model update to a constant value. Although applying such a constraint can benefit the early stage of model training, it may lead to undertrained models during the whole training procedure. In this paper, we propose BranchNorm, which dynamically rescales the non-residual branch of Transformer in accordance with the training period. BranchNorm not only theoretically stabilizes the training with smooth gradient norms at the early stage, but also encourages better convergence in the subsequent training stage. Experiment results on multiple translation tasks demonstrate that BranchNorm achieves a better trade-off between training stability and converge performance.

We propose a Distributional Approach for addressing Controlled Text Generation from pre-trained Language Models (LMs). This approach permits to specify, in a single formal framework, both "pointwise" and "distributional" constraints over the target LM -- to our knowledge, the first model with such generality -- while minimizing KL divergence from the initial LM distribution. The optimal target distribution is then uniquely determined as an explicit EBM (Energy-Based Model) representation. From that optimal representation we then train a target controlled Autoregressive LM through an adaptive distributional variant of Policy Gradient. We conduct a first set of experiments over pointwise constraints showing the advantages of our approach over a set of baselines, in terms of obtaining a controlled LM balancing constraint satisfaction with divergence from the initial LM. We then perform experiments over distributional constraints, a unique feature of our approach, demonstrating its potential as a remedy to the problem of Bias in Language Models. Through an ablation study, we show the effectiveness of our adaptive technique for obtaining faster convergence. (Code available at https://github.com/naver/gdc)

Regularization is a set of techniques that are used to improve the generalization ability of deep neural networks. In this paper, we introduce weight compander (WC), a novel effective method to improve generalization by reparameterizing each weight in deep neural networks using a nonlinear function. It is a general, intuitive, cheap and easy to implement method, which can be combined with various other regularization techniques. Large weights in deep neural networks are a sign of a more complex network that is overfitted to the training data. Moreover, regularized networks tend to have a greater range of weights around zero with fewer weights centered at zero. We introduce a weight reparameterization function which is applied to each weight and implicitly reduces overfitting by restricting the magnitude of the weights while forcing them away from zero at the same time. This leads to a more democratic decision-making in the network. Firstly, individual weights cannot have too much influence in the prediction process due to the restriction of their magnitude. Secondly, more weights are used in the prediction process, since they are forced away from zero during the training. This promotes the extraction of more features from the input data and increases the level of weight redundancy, which makes the network less sensitive to statistical differences between training and test data. We extend our method to learn the hyperparameters of the introduced weight reparameterization function. This avoids hyperparameter search and gives the network the opportunity to align the weight reparameterization with the training progress. We show experimentally that using weight compander in addition to standard regularization methods improves the performance of neural networks.

Realistic use of neural networks often requires adhering to multiple constraints on latency, energy and memory among others. A popular approach to find fitting networks is through constrained Neural Architecture Search (NAS), however, previous methods enforce the constraint only softly. Therefore, the resulting networks do not exactly adhere to the resource constraint and their accuracy is harmed. In this work we resolve this by introducing Hard Constrained diffeRentiable NAS (HardCoRe-NAS), that is based on an accurate formulation of the expected resource requirement and a scalable search method that satisfies the hard constraint throughout the search. Our experiments show that HardCoRe-NAS generates state-of-the-art architectures, surpassing other NAS methods, while strictly satisfying the hard resource constraints without any tuning required.

Normalization layers are one of the key building blocks for deep neural networks. Several theoretical studies have shown that batch normalization improves the signal propagation, by avoiding the representations from becoming collinear across the layers. However, results on mean-field theory of batch normalization also conclude that this benefit comes at the expense of exploding gradients in depth. Motivated by these two aspects of batch normalization, in this study we pose the following question: "Can a batch-normalized network keep the optimal signal propagation properties, but avoid exploding gradients?" We answer this question in the affirmative by giving a particular construction of an Multi-Layer Perceptron (MLP) with linear activations and batch-normalization that provably has bounded gradients at any depth. Based on Weingarten calculus, we develop a rigorous and non-asymptotic theory for this constructed MLP that gives a precise characterization of forward signal propagation, while proving that gradients remain bounded for linearly independent input samples, which holds in most practical settings. Inspired by our theory, we also design an activation shaping scheme that empirically achieves the same properties for certain non-linear activations.

The end-to-end nature of neural machine translation (NMT) removes many ways of manually guiding the translation process that were available in older paradigms. Recent work, however, has introduced a new capability: lexically constrained or guided decoding, a modification to beam search that forces the inclusion of pre-specified words and phrases in the output. However, while theoretically sound, existing approaches have computational complexities that are either linear (Hokamp and Liu, 2017) or exponential (Anderson et al., 2017) in the number of constraints. We present a algorithm for lexically constrained decoding with a complexity of O(1) in the number of constraints. We demonstrate the algorithms remarkable ability to properly place these constraints, and use it to explore the shaky relationship between model and BLEU scores. Our implementation is available as part of Sockeye.

The Invariant Risk Minimization (IRM) principle was first proposed by Arjovsky et al. [2019] to address the domain generalization problem by leveraging data heterogeneity from differing experimental conditions. Specifically, IRM seeks to find a data representation under which an optimal classifier remains invariant across all domains. Despite the conceptual appeal of IRM, the effectiveness of the originally proposed invariance penalty has recently been brought into question. In particular, there exists counterexamples for which that invariance penalty can be arbitrarily small for non-invariant data representations. We propose an alternative invariance penalty by revisiting the Gramian matrix of the data representation. We discuss the role of its eigenvalues in the relationship between the risk and the invariance penalty, and demonstrate that it is ill-conditioned for said counterexamples. The proposed approach is guaranteed to recover an invariant representation for linear settings under mild non-degeneracy conditions. Its effectiveness is substantiated by experiments on DomainBed and InvarianceUnitTest, two extensive test beds for domain generalization.

Fair representation learning is an attractive approach that promises fairness of downstream predictors by encoding sensitive data. Unfortunately, recent work has shown that strong adversarial predictors can still exhibit unfairness by recovering sensitive attributes from these representations. In this work, we present Fair Normalizing Flows (FNF), a new approach offering more rigorous fairness guarantees for learned representations. Specifically, we consider a practical setting where we can estimate the probability density for sensitive groups. The key idea is to model the encoder as a normalizing flow trained to minimize the statistical distance between the latent representations of different groups. The main advantage of FNF is that its exact likelihood computation allows us to obtain guarantees on the maximum unfairness of any potentially adversarial downstream predictor. We experimentally demonstrate the effectiveness of FNF in enforcing various group fairness notions, as well as other attractive properties such as interpretability and transfer learning, on a variety of challenging real-world datasets.

During pretraining, the Pre-LayerNorm transformer suffers from a gradient magnitude mismatch: gradients at early layers are much larger than at later layers. These issues can be alleviated by our proposed NormFormer architecture, which adds three normalization operations to each layer: a Layer Norm after self attention, head-wise scaling of self-attention outputs, and a Layer Norm after the first fully connected layer. The extra operations incur negligible compute cost (+0.4% parameter increase), but improve pretraining perplexity and downstream task performance for both causal and masked language models ranging from 125 Million to 2.7 Billion parameters. For example, adding NormFormer on top of our strongest 1.3B parameter baseline can reach equal perplexity 24% faster, or converge 0.27 perplexity better in the same compute budget. This model reaches GPT3-Large (1.3B) zero shot performance 60% faster. For masked language modeling, NormFormer improves fine-tuned GLUE performance by 1.9% on average. Code to train NormFormer models is available in fairseq https://github.com/pytorch/fairseq/tree/main/examples/normformer .

Transformers have achieved great success in machine learning applications. Normalization techniques, such as Layer Normalization (LayerNorm, LN) and Root Mean Square Normalization (RMSNorm), play a critical role in accelerating and stabilizing the training of Transformers. While LayerNorm recenters and rescales input vectors, RMSNorm only rescales the vectors by their RMS value. Despite being more computationally efficient, RMSNorm may compromise the representation ability of Transformers. There is currently no consensus regarding the preferred normalization technique, as some models employ LayerNorm while others utilize RMSNorm, especially in recent large language models. It is challenging to convert Transformers with one normalization to the other type. While there is an ongoing disagreement between the two normalization types, we propose a solution to unify two mainstream Transformer architectures, Pre-LN and Pre-RMSNorm Transformers. By removing the inherent redundant mean information in the main branch of Pre-LN Transformers, we can reduce LayerNorm to RMSNorm, achieving higher efficiency. We further propose the Compressed RMSNorm (CRMSNorm) and Pre-CRMSNorm Transformer based on a lossless compression of the zero-mean vectors. We formally establish the equivalence of Pre-LN, Pre-RMSNorm, and Pre-CRMSNorm Transformer variants in both training and inference. It implies that Pre-LN Transformers can be substituted with Pre-(C)RMSNorm counterparts at almost no cost, offering the same arithmetic functionality along with free efficiency improvement. Experiments demonstrate that we can reduce the training and inference time of Pre-LN Transformers by 1% - 10%.

This paper introduces a new parameterization of deep neural networks (both fully-connected and convolutional) with guaranteed ell^2 Lipschitz bounds, i.e. limited sensitivity to input perturbations. The Lipschitz guarantees are equivalent to the tightest-known bounds based on certification via a semidefinite program (SDP). We provide a ``direct'' parameterization, i.e., a smooth mapping from mathbb R^N onto the set of weights satisfying the SDP-based bound. Moreover, our parameterization is complete, i.e. a neural network satisfies the SDP bound if and only if it can be represented via our parameterization. This enables training using standard gradient methods, without any inner approximation or computationally intensive tasks (e.g. projections or barrier terms) for the SDP constraint. The new parameterization can equivalently be thought of as either a new layer type (the sandwich layer), or a novel parameterization of standard feedforward networks with parameter sharing between neighbouring layers. A comprehensive set of experiments on image classification shows that sandwich layers outperform previous approaches on both empirical and certified robust accuracy. Code is available at https://github.com/acfr/LBDN.

In this paper, we derive a novel bound on the generalization error of Magnitude-Based pruning of overparameterized neural networks. Our work builds on the bounds in Arora et al. [2018] where the error depends on one, the approximation induced by pruning, and two, the number of parameters in the pruned model, and improves upon standard norm-based generalization bounds. The pruned estimates obtained using our new Magnitude-Based compression algorithm are close to the unpruned functions with high probability, which improves the first criteria. Using Sparse Matrix Sketching, the space of the pruned matrices can be efficiently represented in the space of dense matrices of much smaller dimensions, thereby lowering the second criterion. This leads to stronger generalization bound than many state-of-the-art methods, thereby breaking new ground in the algorithm development for pruning and bounding generalization error of overparameterized models. Beyond this, we extend our results to obtain generalization bound for Iterative Pruning [Frankle and Carbin, 2018]. We empirically verify the success of this new method on ReLU-activated Feed Forward Networks on the MNIST and CIFAR10 datasets.

Post-hoc out-of-distribution (OOD) detection has garnered intensive attention in reliable machine learning. Many efforts have been dedicated to deriving score functions based on logits, distances, or rigorous data distribution assumptions to identify low-scoring OOD samples. Nevertheless, these estimate scores may fail to accurately reflect the true data density or impose impractical constraints. To provide a unified perspective on density-based score design, we propose a novel theoretical framework grounded in Bregman divergence, which extends distribution considerations to encompass an exponential family of distributions. Leveraging the conjugation constraint revealed in our theorem, we introduce a ConjNorm method, reframing density function design as a search for the optimal norm coefficient p against the given dataset. In light of the computational challenges of normalization, we devise an unbiased and analytically tractable estimator of the partition function using the Monte Carlo-based importance sampling technique. Extensive experiments across OOD detection benchmarks empirically demonstrate that our proposed ConjNorm has established a new state-of-the-art in a variety of OOD detection setups, outperforming the current best method by up to 13.25% and 28.19% (FPR95) on CIFAR-100 and ImageNet-1K, respectively.

Ensuring reliable confidence scores from deep neural networks is of paramount significance in critical decision-making systems, particularly in real-world domains such as healthcare. Recent literature on calibrating deep segmentation networks has resulted in substantial progress. Nevertheless, these approaches are strongly inspired by the advancements in classification tasks, and thus their uncertainty is usually modeled by leveraging the information of individual pixels, disregarding the local structure of the object of interest. Indeed, only the recent Spatially Varying Label Smoothing (SVLS) approach considers pixel spatial relationships across classes, by softening the pixel label assignments with a discrete spatial Gaussian kernel. In this work, we first present a constrained optimization perspective of SVLS and demonstrate that it enforces an implicit constraint on soft class proportions of surrounding pixels. Furthermore, our analysis shows that SVLS lacks a mechanism to balance the contribution of the constraint with the primary objective, potentially hindering the optimization process. Based on these observations, we propose NACL (Neighbor Aware CaLibration), a principled and simple solution based on equality constraints on the logit values, which enables to control explicitly both the enforced constraint and the weight of the penalty, offering more flexibility. Comprehensive experiments on a wide variety of well-known segmentation benchmarks demonstrate the superior calibration performance of the proposed approach, without affecting its discriminative power. Furthermore, ablation studies empirically show the model agnostic nature of our approach, which can be used to train a wide span of deep segmentation networks.

We formalize and study a phenomenon called feature collapse that makes precise the intuitive idea that entities playing a similar role in a learning task receive similar representations. As feature collapse requires a notion of task, we leverage a simple but prototypical NLP task to study it. We start by showing experimentally that feature collapse goes hand in hand with generalization. We then prove that, in the large sample limit, distinct words that play identical roles in this NLP task receive identical local feature representations in a neural network. This analysis reveals the crucial role that normalization mechanisms, such as LayerNorm, play in feature collapse and in generalization.

The notion of omnipredictors (Gopalan, Kalai, Reingold, Sharan and Wieder ITCS 2021), suggested a new paradigm for loss minimization. Rather than learning a predictor based on a known loss function, omnipredictors can easily be post-processed to minimize any one of a rich family of loss functions compared with the loss of hypotheses in a class mathcal C. It has been shown that such omnipredictors exist and are implied (for all convex and Lipschitz loss functions) by the notion of multicalibration from the algorithmic fairness literature. In this paper, we introduce omnipredictors for constrained optimization and study their complexity and implications. The notion that we introduce allows the learner to be unaware of the loss function that will be later assigned as well as the constraints that will be later imposed, as long as the subpopulations that are used to define these constraints are known. We show how to obtain omnipredictors for constrained optimization problems, relying on appropriate variants of multicalibration. We also investigate the implications of this notion when the constraints used are so-called group fairness notions.

Training state-of-the-art, deep neural networks is computationally expensive. One way to reduce the training time is to normalize the activities of the neurons. A recently introduced technique called batch normalization uses the distribution of the summed input to a neuron over a mini-batch of training cases to compute a mean and variance which are then used to normalize the summed input to that neuron on each training case. This significantly reduces the training time in feed-forward neural networks. However, the effect of batch normalization is dependent on the mini-batch size and it is not obvious how to apply it to recurrent neural networks. In this paper, we transpose batch normalization into layer normalization by computing the mean and variance used for normalization from all of the summed inputs to the neurons in a layer on a single training case. Like batch normalization, we also give each neuron its own adaptive bias and gain which are applied after the normalization but before the non-linearity. Unlike batch normalization, layer normalization performs exactly the same computation at training and test times. It is also straightforward to apply to recurrent neural networks by computing the normalization statistics separately at each time step. Layer normalization is very effective at stabilizing the hidden state dynamics in recurrent networks. Empirically, we show that layer normalization can substantially reduce the training time compared with previously published techniques.

Constraints are critical in text generation as LLM outputs are often unreliable when it comes to ensuring generated outputs adhere to user defined instruction or general safety guidelines. To address this gap, we present Constrained Discrete Diffusion (CDD), a novel method for enforcing constraints on natural language by integrating discrete diffusion models with differentiable optimization. Unlike conventional text generators, which often rely on post-hoc filtering or model retraining for controllable generation, we propose imposing constraints directly into the discrete diffusion sampling process. We illustrate how this technique can be applied to satisfy a variety of natural language constraints, including (i) toxicity mitigation by preventing harmful content from emerging, (ii) character and sequence level lexical constraints, and (iii) novel molecule sequence generation with specific property adherence. Experimental results show that our constraint-aware procedure achieves high fidelity in meeting these requirements while preserving fluency and semantic coherence, outperforming auto-regressive and existing discrete diffusion approaches.

Machine learning models are often trained to predict the outcome resulting from a human decision. For example, if a doctor decides to test a patient for disease, will the patient test positive? A challenge is that historical decision-making determines whether the outcome is observed: we only observe test outcomes for patients doctors historically tested. Untested patients, for whom outcomes are unobserved, may differ from tested patients along observed and unobserved dimensions. We propose a Bayesian model class which captures this setting. The purpose of the model is to accurately estimate risk for both tested and untested patients. Estimating this model is challenging due to the wide range of possibilities for untested patients. To address this, we propose two domain constraints which are plausible in health settings: a prevalence constraint, where the overall disease prevalence is known, and an expertise constraint, where the human decision-maker deviates from purely risk-based decision-making only along a constrained feature set. We show theoretically and on synthetic data that domain constraints improve parameter inference. We apply our model to a case study of cancer risk prediction, showing that the model's inferred risk predicts cancer diagnoses, its inferred testing policy captures known public health policies, and it can identify suboptimalities in test allocation. Though our case study is in healthcare, our analysis reveals a general class of domain constraints which can improve model estimation in many settings.

Deep learning models fail on cross-domain challenges if the model is oversensitive to domain-specific attributes, e.g., lightning, background, camera angle, etc. To alleviate this problem, data augmentation coupled with consistency regularization are commonly adopted to make the model less sensitive to domain-specific attributes. Consistency regularization enforces the model to output the same representation or prediction for two views of one image. These constraints, however, are either too strict or not order-preserving for the classification probabilities. In this work, we propose the Order-preserving Consistency Regularization (OCR) for cross-domain tasks. The order-preserving property for the prediction makes the model robust to task-irrelevant transformations. As a result, the model becomes less sensitive to the domain-specific attributes. The comprehensive experiments show that our method achieves clear advantages on five different cross-domain tasks.

Given a set of dissimilarity measurements amongst data points, determining what metric representation is most "consistent" with the input measurements or the metric that best captures the relevant geometric features of the data is a key step in many machine learning algorithms. Existing methods are restricted to specific kinds of metrics or small problem sizes because of the large number of metric constraints in such problems. In this paper, we provide an active set algorithm, Project and Forget, that uses Bregman projections, to solve metric constrained problems with many (possibly exponentially) inequality constraints. We provide a theoretical analysis of Project and Forget and prove that our algorithm converges to the global optimal solution and that the L_2 distance of the current iterate to the optimal solution decays asymptotically at an exponential rate. We demonstrate that using our method we can solve large problem instances of three types of metric constrained problems: general weight correlation clustering, metric nearness, and metric learning; in each case, out-performing the state of the art methods with respect to CPU times and problem sizes.

Generative pre-trained transformer (GPT) models have revolutionized the field of natural language processing (NLP) with remarkable performance in various tasks and also extend their power to multimodal domains. Despite their success, large GPT models like GPT-4 face inherent limitations such as considerable size, high computational requirements, complex deployment processes, and closed development loops. These constraints restrict their widespread adoption and raise concerns regarding their responsible development and usage. The need for user-friendly, relatively small, and open-sourced alternative GPT models arises from the desire to overcome these limitations while retaining high performance. In this survey paper, we provide an examination of alternative open-sourced models of large GPTs, focusing on user-friendly and relatively small models that facilitate easier deployment and accessibility. Through this extensive survey, we aim to equip researchers, practitioners, and enthusiasts with a thorough understanding of user-friendly and relatively small open-sourced models of large GPTs, their current state, challenges, and future research directions, inspiring the development of more efficient, accessible, and versatile GPT models that cater to the broader scientific community and advance the field of general artificial intelligence. The source contents are continuously updating in https://github.com/GPT-Alternatives/gpt_alternatives.

Transformers have become the de facto architecture for a wide range of machine learning tasks, particularly in large language models (LLMs). Despite their remarkable performance, challenges remain in training deep transformer networks, especially regarding the location of layer normalization. While Pre-Norm structures facilitate easier training due to their more prominent identity path, they often yield suboptimal performance compared to Post-Norm. In this paper, we propose HybridNorm, a straightforward yet effective hybrid normalization strategy that integrates the advantages of both Pre-Norm and Post-Norm approaches. Specifically, HybridNorm employs QKV normalization within the attention mechanism and Post-Norm in the feed-forward network (FFN) of each transformer block. This design not only stabilizes training but also enhances performance, particularly in the context of LLMs. Comprehensive experiments in both dense and sparse architectures show that HybridNorm consistently outperforms both Pre-Norm and Post-Norm approaches, achieving state-of-the-art results across various benchmarks. These findings highlight the potential of HybridNorm as a more stable and effective technique for improving the training and performance of deep transformer models. %Code will be made publicly available. Code is available at https://github.com/BryceZhuo/HybridNorm.

We focus on the classification problem with a separable dataset, one of the most important and classical problems from machine learning. The standard approach to this task is logistic regression with gradient descent (LR+GD). Recent studies have observed that LR+GD can find a solution with arbitrarily large step sizes, defying conventional optimization theory. Our work investigates this phenomenon and makes three interconnected key observations about LR+GD with large step sizes. First, we find a remarkably simple explanation of why LR+GD with large step sizes solves the classification problem: LR+GD reduces to a batch version of the celebrated perceptron algorithm when the step size gamma to infty. Second, we observe that larger step sizes lead LR+GD to higher logistic losses when it tends to the perceptron algorithm, but larger step sizes also lead to faster convergence to a solution for the classification problem, meaning that logistic loss is an unreliable metric of the proximity to a solution. Surprisingly, high loss values can actually indicate faster convergence. Third, since the convergence rate in terms of loss function values of LR+GD is unreliable, we examine the iteration complexity required by LR+GD with large step sizes to solve the classification problem and prove that this complexity is suboptimal. To address this, we propose a new method, Normalized LR+GD - based on the connection between LR+GD and the perceptron algorithm - with much better theoretical guarantees.

Input constraints are useful for many software development tasks. For example, input constraints of a function enable the generation of valid inputs, i.e., inputs that follow these constraints, to test the function deeper. API functions of deep learning (DL) libraries have DL specific input constraints, which are described informally in the free form API documentation. Existing constraint extraction techniques are ineffective for extracting DL specific input constraints. To fill this gap, we design and implement a new technique, DocTer, to analyze API documentation to extract DL specific input constraints for DL API functions. DocTer features a novel algorithm that automatically constructs rules to extract API parameter constraints from syntactic patterns in the form of dependency parse trees of API descriptions. These rules are then applied to a large volume of API documents in popular DL libraries to extract their input parameter constraints. To demonstrate the effectiveness of the extracted constraints, DocTer uses the constraints to enable the automatic generation of valid and invalid inputs to test DL API functions. Our evaluation on three popular DL libraries (TensorFlow, PyTorch, and MXNet) shows that the precision of DocTer in extracting input constraints is 85.4%. DocTer detects 94 bugs from 174 API functions, including one previously unknown security vulnerability that is now documented in the CVE database, while a baseline technique without input constraints detects only 59 bugs. Most (63) of the 94 bugs are previously unknown, 54 of which have been fixed or confirmed by developers after we report them. In addition, DocTer detects 43 inconsistencies in documents, 39 of which are fixed or confirmed.

Various visual foundation models have distinct strengths and weaknesses, both of which can be improved through heterogeneous multi-teacher knowledge distillation without labels, termed "agglomerative models." We build upon this body of work by studying the effect of the teachers' activation statistics, particularly the impact of the loss function on the resulting student model quality. We explore a standard toolkit of statistical normalization techniques to better align the different distributions and assess their effects. Further, we examine the impact on downstream teacher-matching metrics, which motivates the use of Hadamard matrices. With these matrices, we demonstrate useful properties, showing how they can be used for isotropic standardization, where each dimension of a multivariate distribution is standardized using the same scale. We call this technique "PHI Standardization" (PHI-S) and empirically demonstrate that it produces the best student model across the suite of methods studied.

Batch Normalization is a commonly used trick to improve the training of deep neural networks. These neural networks use L2 regularization, also called weight decay, ostensibly to prevent overfitting. However, we show that L2 regularization has no regularizing effect when combined with normalization. Instead, regularization has an influence on the scale of weights, and thereby on the effective learning rate. We investigate this dependence, both in theory, and experimentally. We show that popular optimization methods such as ADAM only partially eliminate the influence of normalization on the learning rate. This leads to a discussion on other ways to mitigate this issue.

Large Language Models (LLMs) struggle with reliably generating highly structured outputs, such as program code, mathematical formulas, or well-formed markup. Constrained decoding approaches mitigate this problem by greedily restricting what tokens an LLM can output at each step to guarantee that the output matches a given constraint. Specifically, in grammar-constrained decoding (GCD), the LLM's output must follow a given grammar. In this paper, we demonstrate that GCD techniques (and in general constrained decoding techniques) can distort the LLM's distribution, leading to outputs that are grammatical but appear with likelihoods that are not proportional to the ones given by the LLM, and so ultimately are low-quality. We call the problem of aligning sampling with a grammar constraint, grammar-aligned decoding (GAD), and propose adaptive sampling with approximate expected futures (ASAp), a decoding algorithm that guarantees the output to be grammatical while provably producing outputs that match the conditional probability of the LLM's distribution conditioned on the given grammar constraint. Our algorithm uses prior sample outputs to soundly overapproximate the future grammaticality of different output prefixes. Our evaluation on code generation and structured NLP tasks shows how ASAp often produces outputs with higher likelihood (according to the LLM's distribution) than existing GCD techniques, while still enforcing the desired grammatical constraints.

We propose a new bound for generalization of neural networks using Koopman operators. Whereas most of existing works focus on low-rank weight matrices, we focus on full-rank weight matrices. Our bound is tighter than existing norm-based bounds when the condition numbers of weight matrices are small. Especially, it is completely independent of the width of the network if the weight matrices are orthogonal. Our bound does not contradict to the existing bounds but is a complement to the existing bounds. As supported by several existing empirical results, low-rankness is not the only reason for generalization. Furthermore, our bound can be combined with the existing bounds to obtain a tighter bound. Our result sheds new light on understanding generalization of neural networks with full-rank weight matrices, and it provides a connection between operator-theoretic analysis and generalization of neural networks.

Recently, multi-aspect controllable text generation that controls the generated text in multiple aspects (e.g., sentiment, topic, and keywords) has attracted increasing attention. Although methods based on parameter efficient tuning like prefix-tuning could achieve multi-aspect controlling in a plug-and-play way, the mutual interference of multiple prefixes leads to significant degeneration of constraints and limits their extensibility to training-time unseen aspect combinations. In this work, we provide a theoretical lower bound for the interference and empirically found that the interference grows with the number of layers where prefixes are inserted. Based on these analyses, we propose using trainable gates to normalize the intervention of prefixes to restrain the growing interference. As a result, controlling training-time unseen combinations of aspects can be realized by simply concatenating corresponding plugins such that new constraints can be extended at a lower cost. In addition, we propose a unified way to process both categorical and free-form constraints. Experiments on text generation and machine translation demonstrate the superiority of our approach over baselines on constraint accuracy, text quality, and extensibility.

Model attribution is a critical component of deep neural networks (DNNs) for its interpretability to complex models. Recent studies bring up attention to the security of attribution methods as they are vulnerable to attribution attacks that generate similar images with dramatically different attributions. Existing works have been investigating empirically improving the robustness of DNNs against those attacks; however, none of them explicitly quantifies the actual deviations of attributions. In this work, for the first time, a constrained optimization problem is formulated to derive an upper bound that measures the largest dissimilarity of attributions after the samples are perturbed by any noises within a certain region while the classification results remain the same. Based on the formulation, different practical approaches are introduced to bound the attributions above using Euclidean distance and cosine similarity under both ell_2 and ell_infty-norm perturbations constraints. The bounds developed by our theoretical study are validated on various datasets and two different types of attacks (PGD attack and IFIA attribution attack). Over 10 million attacks in the experiments indicate that the proposed upper bounds effectively quantify the robustness of models based on the worst-case attribution dissimilarities.

Reliably generating structured outputs has become a critical capability for modern language model (LM) applications. Constrained decoding has emerged as the dominant technology across sectors for enforcing structured outputs during generation. Despite its growing adoption, little has been done with the systematic evaluation of the behaviors and performance of constrained decoding. Constrained decoding frameworks have standardized around JSON Schema as a structured data format, with most uses guaranteeing constraint compliance given a schema. However, there is poor understanding of the effectiveness of the methods in practice. We present an evaluation framework to assess constrained decoding approaches across three critical dimensions: efficiency in generating constraint-compliant outputs, coverage of diverse constraint types, and quality of the generated outputs. To facilitate this evaluation, we introduce JSONSchemaBench, a benchmark for constrained decoding comprising 10K real-world JSON schemas that encompass a wide range of constraints with varying complexity. We pair the benchmark with the existing official JSON Schema Test Suite and evaluate six state-of-the-art constrained decoding frameworks, including Guidance, Outlines, Llamacpp, XGrammar, OpenAI, and Gemini. Through extensive experiments, we gain insights into the capabilities and limitations of constrained decoding on structured generation with real-world JSON schemas. Our work provides actionable insights for improving constrained decoding frameworks and structured generation tasks, setting a new standard for evaluating constrained decoding and structured generation. We release JSONSchemaBench at https://github.com/guidance-ai/jsonschemabench

Recent work shows that path gradient estimators for normalizing flows have lower variance compared to standard estimators for variational inference, resulting in improved training. However, they are often prohibitively more expensive from a computational point of view and cannot be applied to maximum likelihood training in a scalable manner, which severely hinders their widespread adoption. In this work, we overcome these crucial limitations. Specifically, we propose a fast path gradient estimator which improves computational efficiency significantly and works for all normalizing flow architectures of practical relevance. We then show that this estimator can also be applied to maximum likelihood training for which it has a regularizing effect as it can take the form of a given target energy function into account. We empirically establish its superior performance and reduced variance for several natural sciences applications.

Deep clustering, which learns representation and semantic clustering without labels information, poses a great challenge for deep learning-based approaches. Despite significant progress in recent years, most existing methods focus on uniformly distributed datasets, significantly limiting the practical applicability of their methods. In this paper, we propose a more practical problem setting named deep imbalanced clustering, where the underlying classes exhibit an imbalance distribution. To address this challenge, we introduce a novel optimal transport-based pseudo-label learning framework. Our framework formulates pseudo-label generation as a Semantic-regularized Progressive Partial Optimal Transport (SP^2OT) problem, which progressively transports each sample to imbalanced clusters under several prior distribution and semantic relation constraints, thus generating high-quality and imbalance-aware pseudo-labels. To solve SP^2OT, we develop a Majorization-Minimization-based optimization algorithm. To be more precise, we employ the strategy of majorization to reformulate the SP^2OT problem into a Progressive Partial Optimal Transport problem, which can be transformed into an unbalanced optimal transport problem with augmented constraints and can be solved efficiently by a fast matrix scaling algorithm. Experiments on various datasets, including a human-curated long-tailed CIFAR100, challenging ImageNet-R, and large-scale subsets of fine-grained iNaturalist2018 datasets, demonstrate the superiority of our method.

Aligning language models with human preferences is crucial for reducing errors and biases in these models. Alignment techniques, such as reinforcement learning from human feedback (RLHF), are typically cast as optimizing a tradeoff between human preference rewards and a proximity regularization term that encourages staying close to the unaligned model. Selecting an appropriate level of regularization is critical: insufficient regularization can lead to reduced model capabilities due to reward hacking, whereas excessive regularization hinders alignment. Traditional methods for finding the optimal regularization level require retraining multiple models with varying regularization strengths. This process, however, is resource-intensive, especially for large models. To address this challenge, we propose decoding-time realignment (DeRa), a simple method to explore and evaluate different regularization strengths in aligned models without retraining. DeRa enables control over the degree of alignment, allowing users to smoothly transition between unaligned and aligned models. It also enhances the efficiency of hyperparameter tuning by enabling the identification of effective regularization strengths using a validation dataset.

Large Language Models (LLMs) have achieved remarkable success, yet recent findings reveal that their deeper layers often contribute minimally and can be pruned without affecting overall performance. While some view this as an opportunity for model compression, we identify it as a training shortfall rooted in the widespread use of Pre-Layer Normalization (Pre-LN). We demonstrate that Pre-LN, commonly employed in models like GPT and LLaMA, leads to diminished gradient norms in its deeper layers, reducing their effectiveness. In contrast, Post-Layer Normalization (Post-LN) preserves larger gradient norms in deeper layers but suffers from vanishing gradients in earlier layers. To address this, we introduce Mix-LN, a novel normalization technique that combines the strengths of Pre-LN and Post-LN within the same model. Mix-LN applies Post-LN to the earlier layers and Pre-LN to the deeper layers, ensuring more uniform gradients across layers. This allows all parts of the network--both shallow and deep layers--to contribute effectively to training. Extensive experiments with various model sizes from 70M to 7B demonstrate that Mix-LN consistently outperforms both Pre-LN and Post-LN, promoting more balanced, healthier gradient norms throughout the network, and enhancing the overall quality of LLM pre-training. Furthermore, we demonstrate that models pre-trained with Mix-LN learn better compared to those using Pre-LN or Post-LN during supervised fine-tuning (SFT) and reinforcement learning from human feedback (RLHF), highlighting the critical importance of high-quality deep layers. By effectively addressing the inefficiencies of deep layers in current LLMs, Mix-LN unlocks their potential, enhancing model capacity without increasing model size. Our code is available at https://github.com/pixeli99/MixLN.

In this paper, we propose a simple yet effective method to stabilize extremely deep Transformers. Specifically, we introduce a new normalization function (DeepNorm) to modify the residual connection in Transformer, accompanying with theoretically derived initialization. In-depth theoretical analysis shows that model updates can be bounded in a stable way. The proposed method combines the best of two worlds, i.e., good performance of Post-LN and stable training of Pre-LN, making DeepNorm a preferred alternative. We successfully scale Transformers up to 1,000 layers (i.e., 2,500 attention and feed-forward network sublayers) without difficulty, which is one order of magnitude deeper than previous deep Transformers. Remarkably, on a multilingual benchmark with 7,482 translation directions, our 200-layer model with 3.2B parameters significantly outperforms the 48-layer state-of-the-art model with 12B parameters by 5 BLEU points, which indicates a promising scaling direction.

Normalization layers are ubiquitous in modern neural networks and have long been considered essential. This work demonstrates that Transformers without normalization can achieve the same or better performance using a remarkably simple technique. We introduce Dynamic Tanh (DyT), an element-wise operation DyT(x) = tanh(alpha x), as a drop-in replacement for normalization layers in Transformers. DyT is inspired by the observation that layer normalization in Transformers often produces tanh-like, S-shaped input-output mappings. By incorporating DyT, Transformers without normalization can match or exceed the performance of their normalized counterparts, mostly without hyperparameter tuning. We validate the effectiveness of Transformers with DyT across diverse settings, ranging from recognition to generation, supervised to self-supervised learning, and computer vision to language models. These findings challenge the conventional understanding that normalization layers are indispensable in modern neural networks, and offer new insights into their role in deep networks.

Fair representation learning provides an effective way of enforcing fairness constraints without compromising utility for downstream users. A desirable family of such fairness constraints, each requiring similar treatment for similar individuals, is known as individual fairness. In this work, we introduce the first method that enables data consumers to obtain certificates of individual fairness for existing and new data points. The key idea is to map similar individuals to close latent representations and leverage this latent proximity to certify individual fairness. That is, our method enables the data producer to learn and certify a representation where for a data point all similar individuals are at ell_infty-distance at most epsilon, thus allowing data consumers to certify individual fairness by proving epsilon-robustness of their classifier. Our experimental evaluation on five real-world datasets and several fairness constraints demonstrates the expressivity and scalability of our approach.

Large language models have emerged as a versatile tool but are challenging to apply to tasks lacking large inference budgets and large in-domain training sets. This work formalizes these constraints and distinguishes four important variables: the pretraining budget (for training before the target domain is known), the specialization budget (for training after the target domain is known), the inference budget, and the in-domain training set size. Across these settings, we compare different approaches from the machine learning literature. Limited by inference cost, we find better alternatives to the standard practice of training very large vanilla transformer models. In particular, we show that hyper-networks and mixture of experts have better perplexity for large pretraining budgets, while small models trained on importance sampled datasets are attractive for large specialization budgets.

This work introduces the first toolkit around path-norms that fully encompasses general DAG ReLU networks with biases, skip connections and any operation based on the extraction of order statistics: max pooling, GroupSort etc. This toolkit notably allows us to establish generalization bounds for modern neural networks that are not only the most widely applicable path-norm based ones, but also recover or beat the sharpest known bounds of this type. These extended path-norms further enjoy the usual benefits of path-norms: ease of computation, invariance under the symmetries of the network, and improved sharpness on layered fully-connected networks compared to the product of operator norms, another complexity measure most commonly used. The versatility of the toolkit and its ease of implementation allow us to challenge the concrete promises of path-norm-based generalization bounds, by numerically evaluating the sharpest known bounds for ResNets on ImageNet.

Deep neural networks exploiting millions of parameters are nowadays the norm in deep learning applications. This is a potential issue because of the great amount of computational resources needed for training, and of the possible loss of generalization performance of overparametrized networks. We propose in this paper a method for learning sparse neural topologies via a regularization technique which identifies non relevant weights and selectively shrinks their norm, while performing a classic update for relevant ones. This technique, which is an improvement of classical weight decay, is based on the definition of a regularization term which can be added to any loss functional regardless of its form, resulting in a unified general framework exploitable in many different contexts. The actual elimination of parameters identified as irrelevant is handled by an iterative pruning algorithm. We tested the proposed technique on different image classification and Natural language generation tasks, obtaining results on par or better then competitors in terms of sparsity and metrics, while achieving strong models compression.

Batch normalization is a key component of most image classification models, but it has many undesirable properties stemming from its dependence on the batch size and interactions between examples. Although recent work has succeeded in training deep ResNets without normalization layers, these models do not match the test accuracies of the best batch-normalized networks, and are often unstable for large learning rates or strong data augmentations. In this work, we develop an adaptive gradient clipping technique which overcomes these instabilities, and design a significantly improved class of Normalizer-Free ResNets. Our smaller models match the test accuracy of an EfficientNet-B7 on ImageNet while being up to 8.7x faster to train, and our largest models attain a new state-of-the-art top-1 accuracy of 86.5%. In addition, Normalizer-Free models attain significantly better performance than their batch-normalized counterparts when finetuning on ImageNet after large-scale pre-training on a dataset of 300 million labeled images, with our best models obtaining an accuracy of 89.2%. Our code is available at https://github.com/deepmind/ deepmind-research/tree/master/nfnets

Training Deep Neural Networks is complicated by the fact that the distribution of each layer's inputs changes during training, as the parameters of the previous layers change. This slows down the training by requiring lower learning rates and careful parameter initialization, and makes it notoriously hard to train models with saturating nonlinearities. We refer to this phenomenon as internal covariate shift, and address the problem by normalizing layer inputs. Our method draws its strength from making normalization a part of the model architecture and performing the normalization for each training mini-batch. Batch Normalization allows us to use much higher learning rates and be less careful about initialization. It also acts as a regularizer, in some cases eliminating the need for Dropout. Applied to a state-of-the-art image classification model, Batch Normalization achieves the same accuracy with 14 times fewer training steps, and beats the original model by a significant margin. Using an ensemble of batch-normalized networks, we improve upon the best published result on ImageNet classification: reaching 4.9% top-5 validation error (and 4.8% test error), exceeding the accuracy of human raters.

We present Pangu Ultra, a Large Language Model (LLM) with 135 billion parameters and dense Transformer modules trained on Ascend Neural Processing Units (NPUs). Although the field of LLM has been witnessing unprecedented advances in pushing the scale and capability of LLM in recent years, training such a large-scale model still involves significant optimization and system challenges. To stabilize the training process, we propose depth-scaled sandwich normalization, which effectively eliminates loss spikes during the training process of deep models. We pre-train our model on 13.2 trillion diverse and high-quality tokens and further enhance its reasoning capabilities during post-training. To perform such large-scale training efficiently, we utilize 8,192 Ascend NPUs with a series of system optimizations. Evaluations on multiple diverse benchmarks indicate that Pangu Ultra significantly advances the state-of-the-art capabilities of dense LLMs such as Llama 405B and Mistral Large 2, and even achieves competitive results with DeepSeek-R1, whose sparse model structure contains much more parameters. Our exploration demonstrates that Ascend NPUs are capable of efficiently and effectively training dense models with more than 100 billion parameters. Our model and system will be available for our commercial customers.

The deployment and training of neural networks on edge computing devices pose many challenges. The low memory nature of edge devices is often one of the biggest limiting factors encountered in the deployment of large neural network models. Tensor rematerialization or recompute is a way to address high memory requirements for neural network training and inference. In this paper we consider the problem of execution time minimization of compute graphs subject to a memory budget. In particular, we develop a new constraint programming formulation called Moccasin with only O(n) integer variables, where n is the number of nodes in the compute graph. This is a significant improvement over the works in the recent literature that propose formulations with O(n^2) Boolean variables. We present numerical studies that show that our approach is up to an order of magnitude faster than recent work especially for large-scale graphs.

Symmetry-based neural networks often constrain the architecture in order to achieve invariance or equivariance to a group of transformations. In this paper, we propose an alternative that avoids this architectural constraint by learning to produce a canonical representation of the data. These canonicalization functions can readily be plugged into non-equivariant backbone architectures. We offer explicit ways to implement them for many groups of interest. We show that this approach enjoys universality while providing interpretable insights. Our main hypothesis is that learning a neural network to perform canonicalization is better than using predefined heuristics. Our results show that learning the canonicalization function indeed leads to better results and that the approach achieves excellent performance in practice.

We study the problem of classification with a reject option for a fixed predictor, applicable in natural language processing. We introduce a new problem formulation for this scenario, and an algorithm minimizing a new surrogate loss function. We provide a complete theoretical analysis of the surrogate loss function with a strong H-consistency guarantee. For evaluation, we choose the decontextualization task, and provide a manually-labelled dataset of 2mathord,000 examples. Our algorithm significantly outperforms the baselines considered, with a sim!!25% improvement in coverage when halving the error rate, which is only sim!! 3 % away from the theoretical limit.

In critical applications, it is vital for classifiers to defer decision-making to humans. We propose a post-hoc method that makes existing classifiers selectively abstain from predicting certain samples. Our abstaining classifier is incentivized to maintain the original accuracy for each sub-population (i.e. no harm) while achieving a set of group fairness definitions to a user specified degree. To this end, we design an Integer Programming (IP) procedure that assigns abstention decisions for each training sample to satisfy a set of constraints. To generalize the abstaining decisions to test samples, we then train a surrogate model to learn the abstaining decisions based on the IP solutions in an end-to-end manner. We analyze the feasibility of the IP procedure to determine the possible abstention rate for different levels of unfairness tolerance and accuracy constraint for achieving no harm. To the best of our knowledge, this work is the first to identify the theoretical relationships between the constraint parameters and the required abstention rate. Our theoretical results are important since a high abstention rate is often infeasible in practice due to a lack of human resources. Our framework outperforms existing methods in terms of fairness disparity without sacrificing accuracy at similar abstention rates.

A fundamental issue in machine learning is the robustness of the model with respect to changes in the input. In natural language processing, models typically contain a first embedding layer, transforming a sequence of tokens into vector representations. While the robustness with respect to changes of continuous inputs is well-understood, the situation is less clear when considering discrete changes, for instance replacing a word by another in an input sentence. Our work formally proves that popular embedding schemes, such as concatenation, TF-IDF, and Paragraph Vector (a.k.a. doc2vec), exhibit robustness in the H\"older or Lipschitz sense with respect to the Hamming distance. We provide quantitative bounds for these schemes and demonstrate how the constants involved are affected by the length of the document. These findings are exemplified through a series of numerical examples.

It is crucial for large language models (LLMs) to follow instructions that involve multiple constraints. However, it is an unexplored area to enhance LLMs' ability to follow soft constraints. To bridge the gap, we initially design a pipeline to construct datasets with high-quality outputs automatically. Additionally, to fully utilize the positive and negative samples generated during the data construction process, we choose Direct Preference Optimization (DPO) as the training method. Furthermore, taking into account the difficulty of soft constraints indicated by the number of constraints, we design a curriculum learning training paradigm based on the constraint quantity. We experimentally evaluate the effectiveness of our methods in improving LLMs' soft constraint following ability and analyze the factors driving the improvements.The datasets and code are publicly available at https://github.com/Rainier-rq/FollowSoftConstraint.

Learning compatible representations enables the interchangeable use of semantic features as models are updated over time. This is particularly relevant in search and retrieval systems where it is crucial to avoid reprocessing of the gallery images with the updated model. While recent research has shown promising empirical evidence, there is still a lack of comprehensive theoretical understanding about learning compatible representations. In this paper, we demonstrate that the stationary representations learned by the d-Simplex fixed classifier optimally approximate compatibility representation according to the two inequality constraints of its formal definition. This not only establishes a solid foundation for future works in this line of research but also presents implications that can be exploited in practical learning scenarios. An exemplary application is the now-standard practice of downloading and fine-tuning new pre-trained models. Specifically, we show the strengths and critical issues of stationary representations in the case in which a model undergoing sequential fine-tuning is asynchronously replaced by downloading a better-performing model pre-trained elsewhere. Such a representation enables seamless delivery of retrieval service (i.e., no reprocessing of gallery images) and offers improved performance without operational disruptions during model replacement. Code available at: https://github.com/miccunifi/iamcl2r.

We develop a novel theoretical framework for understating OT schemes respecting a class structure. For this purpose, we propose a convex OT program with a sum-of-norms regularization term, which provably recovers the underlying class structure under geometric assumptions. Furthermore, we derive an accelerated proximal algorithm with a closed-form projection and proximal operator scheme, thereby affording a more scalable algorithm for computing optimal transport plans. We provide a novel argument for the uniqueness of the optimum even in the absence of strong convexity. Our experiments show that the new regularizer not only results in a better preservation of the class structure in the data but also yields additional robustness to the data geometry, compared to previous regularizers.

Constrained decoding, a technique for enforcing constraints on language model outputs, offers a way to control text generation without retraining or architectural modifications. Its application is, however, typically restricted to models that give users access to next-token distributions (usually via softmax logits), which poses a limitation with blackbox large language models (LLMs). This paper introduces sketch-guided constrained decoding (SGCD), a novel approach to constrained decoding for blackbox LLMs, which operates without access to the logits of the blackbox LLM. SGCD utilizes a locally hosted auxiliary model to refine the output of an unconstrained blackbox LLM, effectively treating this initial output as a "sketch" for further elaboration. This approach is complementary to traditional logit-based techniques and enables the application of constrained decoding in settings where full model transparency is unavailable. We demonstrate the efficacy of SGCD through experiments in closed information extraction and constituency parsing, showing how it enhances the utility and flexibility of blackbox LLMs for complex NLP tasks.

Regularized optimal transport (OT) is now increasingly used as a loss or as a matching layer in neural networks. Entropy-regularized OT can be computed using the Sinkhorn algorithm but it leads to fully-dense transportation plans, meaning that all sources are (fractionally) matched with all targets. To address this issue, several works have investigated quadratic regularization instead. This regularization preserves sparsity and leads to unconstrained and smooth (semi) dual objectives, that can be solved with off-the-shelf gradient methods. Unfortunately, quadratic regularization does not give direct control over the cardinality (number of nonzeros) of the transportation plan. We propose in this paper a new approach for OT with explicit cardinality constraints on the transportation plan. Our work is motivated by an application to sparse mixture of experts, where OT can be used to match input tokens such as image patches with expert models such as neural networks. Cardinality constraints ensure that at most k tokens are matched with an expert, which is crucial for computational performance reasons. Despite the nonconvexity of cardinality constraints, we show that the corresponding (semi) dual problems are tractable and can be solved with first-order gradient methods. Our method can be thought as a middle ground between unregularized OT (recovered in the limit case k=1) and quadratically-regularized OT (recovered when k is large enough). The smoothness of the objectives increases as k increases, giving rise to a trade-off between convergence speed and sparsity of the optimal plan.

Advances in hardware and language model architecture have spurred a revolution in natural language generation. However, autoregressive models compute probability distributions over next-token choices, and sampling from these distributions, known as decoding, has received significantly less attention than other design choices. Existing decoding strategies are largely based on heuristics, resulting in methods that are hard to apply or improve in a principled manner. We develop the theory of decoding strategies for language models by expressing popular decoding algorithms as equilibrium states in the language of ergodic theory and stating the functions they optimize. Using this, we analyze the effect of the local normalization step of top-k, nucleus, and temperature sampling, used to make probabilities sum to one. We argue that local normalization distortion is a fundamental defect of decoding strategies and quantify the size of this distortion and its effect on mathematical proxies for the quality and diversity of generated text. Contrary to the prevailing explanation, we argue that the major cause of the under-performance of top-k sampling relative to nucleus sampling is local normalization distortion. This yields conclusions for the future design of decoding algorithms and the detection of machine-generated text.

Auditing large language models for unexpected behaviors is critical to preempt catastrophic deployments, yet remains challenging. In this work, we cast auditing as an optimization problem, where we automatically search for input-output pairs that match a desired target behavior. For example, we might aim to find a non-toxic input that starts with "Barack Obama" that a model maps to a toxic output. This optimization problem is difficult to solve as the set of feasible points is sparse, the space is discrete, and the language models we audit are non-linear and high-dimensional. To combat these challenges, we introduce a discrete optimization algorithm, ARCA, that jointly and efficiently optimizes over inputs and outputs. Our approach automatically uncovers derogatory completions about celebrities (e.g. "Barack Obama is a legalized unborn" -> "child murderer"), produces French inputs that complete to English outputs, and finds inputs that generate a specific name. Our work offers a promising new tool to uncover models' failure-modes before deployment.

This paper offers a new perspective to ease the challenge of domain generalization, which involves maintaining robust results even in unseen environments. Our design focuses on the decision-making process in the final classifier layer. Specifically, we propose treating the element-wise contributions to the final results as the rationale for making a decision and representing the rationale for each sample as a matrix. For a well-generalized model, we suggest the rationale matrices for samples belonging to the same category should be similar, indicating the model relies on domain-invariant clues to make decisions, thereby ensuring robust results. To implement this idea, we introduce a rationale invariance loss as a simple regularization technique, requiring only a few lines of code. Our experiments demonstrate that the proposed approach achieves competitive results across various datasets, despite its simplicity. Code is available at https://github.com/liangchen527/RIDG.

Algorithms for min-max optimization and variational inequalities are often studied under monotonicity assumptions. Motivated by non-monotone machine learning applications, we follow the line of works [Diakonikolas et al., 2021, Lee and Kim, 2021, Pethick et al., 2022, B\"ohm, 2022] aiming at going beyond monotonicity by considering the weaker negative comonotonicity assumption. In particular, we provide tight complexity analyses for the Proximal Point, Extragradient, and Optimistic Gradient methods in this setup, closing some questions on their working guarantees beyond monotonicity.

Normalising Flows are non-parametric statistical models characterised by their dual capabilities of density estimation and generation. This duality requires an inherently invertible architecture. However, the requirement of invertibility imposes constraints on their expressiveness, necessitating a large number of parameters and innovative architectural designs to achieve good results. Whilst flow-based models predominantly rely on neural-network-based transformations for expressive designs, alternative transformation methods have received limited attention. In this work, we present Ferumal flow, a novel kernelised normalising flow paradigm that integrates kernels into the framework. Our results demonstrate that a kernelised flow can yield competitive or superior results compared to neural network-based flows whilst maintaining parameter efficiency. Kernelised flows excel especially in the low-data regime, enabling flexible non-parametric density estimation in applications with sparse data availability.

Many applications of text generation require incorporating different constraints to control the semantics or style of generated text. These constraints can be hard (e.g., ensuring certain keywords are included in the output) and soft (e.g., contextualizing the output with the left- or right-hand context). In this paper, we present Energy-based Constrained Decoding with Langevin Dynamics (COLD), a decoding framework which unifies constrained generation as specifying constraints through an energy function, then performing efficient differentiable reasoning over the constraints through gradient-based sampling. COLD decoding is a flexible framework that can be applied directly to off-the-shelf left-to-right language models without the need for any task-specific fine-tuning, as demonstrated through three challenging text generation applications: lexically-constrained generation, abductive reasoning, and counterfactual reasoning. Our experiments on these constrained generation tasks point to the effectiveness of our approach, both in terms of automatic and human evaluation.

The dominant paradigm for neural text generation is left-to-right decoding from autoregressive language models. Constrained or controllable generation under complex lexical constraints, however, requires foresight to plan ahead feasible future paths. Drawing inspiration from the A* search algorithm, we propose NeuroLogic A*esque, a decoding algorithm that incorporates heuristic estimates of future cost. We develop efficient lookahead heuristics that are efficient for large-scale language models, making our method a drop-in replacement for common techniques such as beam search and top-k sampling. To enable constrained generation, we build on NeuroLogic decoding (Lu et al., 2021), combining its flexibility in incorporating logical constraints with A*esque estimates of future constraint satisfaction. Our approach outperforms competitive baselines on five generation tasks, and achieves new state-of-the-art performance on table-to-text generation, constrained machine translation, and keyword-constrained generation. The improvements are particularly notable on tasks that require complex constraint satisfaction or in few-shot or zero-shot settings. NeuroLogic A*esque illustrates the power of decoding for improving and enabling new capabilities of large-scale language models.

Machine learning systems often experience a distribution shift between training and testing. In this paper, we introduce a simple variational objective whose optima are exactly the set of all representations on which risk minimizers are guaranteed to be robust to any distribution shift that preserves the Bayes predictor, e.g., covariate shifts. Our objective has two components. First, a representation must remain discriminative for the task, i.e., some predictor must be able to simultaneously minimize the source and target risk. Second, the representation's marginal support needs to be the same across source and target. We make this practical by designing self-supervised objectives that only use unlabelled data and augmentations to train robust representations. Our objectives give insights into the robustness of CLIP, and further improve CLIP's representations to achieve SOTA results on DomainBed.

Loss of plasticity is a phenomenon where neural networks become more difficult to train during the course of learning. Continual learning algorithms seek to mitigate this effect by sustaining good predictive performance while maintaining network trainability. We develop new techniques for improving continual learning by first reconsidering how initialization can ensure trainability during early phases of learning. From this perspective, we derive new regularization strategies for continual learning that ensure beneficial initialization properties are better maintained throughout training. In particular, we investigate two new regularization techniques for continual learning: (i) Wasserstein regularization toward the initial weight distribution, which is less restrictive than regularizing toward initial weights; and (ii) regularizing weight matrix singular values, which directly ensures gradient diversity is maintained throughout training. We present an experimental analysis that shows these alternative regularizers can improve continual learning performance across a range of supervised learning tasks and model architectures. The alternative regularizers prove to be less sensitive to hyperparameters while demonstrating better training in individual tasks, sustaining trainability as new tasks arrive, and achieving better generalization performance.

Normalization layers and activation functions are fundamental components in deep networks and typically co-locate with each other. Here we propose to design them using an automated approach. Instead of designing them separately, we unify them into a single tensor-to-tensor computation graph, and evolve its structure starting from basic mathematical functions. Examples of such mathematical functions are addition, multiplication and statistical moments. The use of low-level mathematical functions, in contrast to the use of high-level modules in mainstream NAS, leads to a highly sparse and large search space which can be challenging for search methods. To address the challenge, we develop efficient rejection protocols to quickly filter out candidate layers that do not work well. We also use multi-objective evolution to optimize each layer's performance across many architectures to prevent overfitting. Our method leads to the discovery of EvoNorms, a set of new normalization-activation layers with novel, and sometimes surprising structures that go beyond existing design patterns. For example, some EvoNorms do not assume that normalization and activation functions must be applied sequentially, nor need to center the feature maps, nor require explicit activation functions. Our experiments show that EvoNorms work well on image classification models including ResNets, MobileNets and EfficientNets but also transfer well to Mask R-CNN with FPN/SpineNet for instance segmentation and to BigGAN for image synthesis, outperforming BatchNorm and GroupNorm based layers in many cases.

Projection maintenance is one of the core data structure tasks. Efficient data structures for projection maintenance have led to recent breakthroughs in many convex programming algorithms. In this work, we further extend this framework to the Kronecker product structure. Given a constraint matrix {sf A} and a positive semi-definite matrix Win R^{ntimes n} with a sparse eigenbasis, we consider the task of maintaining the projection in the form of {sf B}^top({sf B}{sf B}^top)^{-1}{sf B}, where {sf B}={sf A}(Wotimes I) or {sf B}={sf A}(W^{1/2}otimes W^{1/2}). At each iteration, the weight matrix W receives a low rank change and we receive a new vector h. The goal is to maintain the projection matrix and answer the query {sf B}^top({sf B}{sf B}^top)^{-1}{sf B}h with good approximation guarantees. We design a fast dynamic data structure for this task and it is robust against an adaptive adversary. Following the beautiful and pioneering work of [Beimel, Kaplan, Mansour, Nissim, Saranurak and Stemmer, STOC'22], we use tools from differential privacy to reduce the randomness required by the data structure and further improve the running time.

In this paper, we introduce the Curse of Depth, a concept that highlights, explains, and addresses the recent observation in modern Large Language Models(LLMs) where nearly half of the layers are less effective than expected. We first confirm the wide existence of this phenomenon across the most popular families of LLMs such as Llama, Mistral, DeepSeek, and Qwen. Our analysis, theoretically and empirically, identifies that the underlying reason for the ineffectiveness of deep layers in LLMs is the widespread usage of Pre-Layer Normalization (Pre-LN). While Pre-LN stabilizes the training of Transformer LLMs, its output variance exponentially grows with the model depth, which undesirably causes the derivative of the deep Transformer blocks to be an identity matrix, and therefore barely contributes to the training. To resolve this training pitfall, we propose LayerNorm Scaling, which scales the variance of output of the layer normalization inversely by the square root of its depth. This simple modification mitigates the output variance explosion of deeper Transformer layers, improving their contribution. Our experimental results, spanning model sizes from 130M to 1B, demonstrate that LayerNorm Scaling significantly enhances LLM pre-training performance compared to Pre-LN. Moreover, this improvement seamlessly carries over to supervised fine-tuning. All these gains can be attributed to the fact that LayerNorm Scaling enables deeper layers to contribute more effectively during training.

Recent studies suggest that with sufficiently wide models, most SGD solutions can, up to permutation, converge into the same basin. This phenomenon, known as the model re-basin regime, has significant implications for model averaging by ensuring the linear mode connectivity. However, current re-basin strategies are ineffective in many scenarios due to a lack of comprehensive understanding of underlying mechanisms. Addressing this gap, this paper provides novel insights into understanding and improving the standard practice. Firstly, we decompose re-normalization into rescaling and reshift, uncovering that rescaling plays a crucial role in re-normalization while re-basin performance is sensitive to shifts in model activation. The finding calls for a more nuanced handling of the activation shift. Secondly, we identify that the merged model suffers from the issue of activation collapse and magnitude collapse. Varying the learning rate, weight decay, and initialization method can mitigate the issues and improve model performance. Lastly, we propose a new perspective to unify the re-basin and pruning, under which a lightweight yet effective post-pruning technique is derived, which can significantly improve the model performance after pruning. Our implementation is available at https://github.com/XingyuQu/rethink-re-basin.

We introduce a novel class of sample-based explanations we term high-dimensional representers, that can be used to explain the predictions of a regularized high-dimensional model in terms of importance weights for each of the training samples. Our workhorse is a novel representer theorem for general regularized high-dimensional models, which decomposes the model prediction in terms of contributions from each of the training samples: with positive (negative) values corresponding to positive (negative) impact training samples to the model's prediction. We derive consequences for the canonical instances of ell_1 regularized sparse models, and nuclear norm regularized low-rank models. As a case study, we further investigate the application of low-rank models in the context of collaborative filtering, where we instantiate high-dimensional representers for specific popular classes of models. Finally, we study the empirical performance of our proposed methods on three real-world binary classification datasets and two recommender system datasets. We also showcase the utility of high-dimensional representers in explaining model recommendations.

We present Grid Beam Search (GBS), an algorithm which extends beam search to allow the inclusion of pre-specified lexical constraints. The algorithm can be used with any model that generates a sequence hat{y} = {y_{0}ldots y_{T}} , by maximizing p(y | x) = prodlimits_{t}p(y_{t} | x; {y_{0} ldots y_{t-1}}) . Lexical constraints take the form of phrases or words that must be present in the output sequence. This is a very general way to incorporate additional knowledge into a model's output without requiring any modification of the model parameters or training data. We demonstrate the feasibility and flexibility of Lexically Constrained Decoding by conducting experiments on Neural Interactive-Predictive Translation, as well as Domain Adaptation for Neural Machine Translation. Experiments show that GBS can provide large improvements in translation quality in interactive scenarios, and that, even without any user input, GBS can be used to achieve significant gains in performance in domain adaptation scenarios.

Even though recent years have seen many attacks exposing severe vulnerabilities in Federated Learning (FL), a holistic understanding of what enables these attacks and how they can be mitigated effectively is still lacking. In this work, we demystify the inner workings of existing (targeted) attacks. We provide new insights into why these attacks are possible and why a definitive solution to FL robustness is challenging. We show that the need for ML algorithms to memorize tail data has significant implications for FL integrity. This phenomenon has largely been studied in the context of privacy; our analysis sheds light on its implications for ML integrity. We show that certain classes of severe attacks can be mitigated effectively by enforcing constraints such as norm bounds on clients' updates. We investigate how to efficiently incorporate these constraints into secure FL protocols in the single-server setting. Based on this, we propose RoFL, a new secure FL system that extends secure aggregation with privacy-preserving input validation. Specifically, RoFL can enforce constraints such as L_2 and L_infty bounds on high-dimensional encrypted model updates.

A fundamental challenge for machine learning models is generalizing to out-of-distribution (OOD) data, in part due to spurious correlations. To tackle this challenge, we first formalize the OOD generalization problem as constrained optimization, called Disentanglement-constrained Domain Generalization (DDG). We relax this non-trivial constrained optimization problem to a tractable form with finite-dimensional parameterization and empirical approximation. Then a theoretical analysis of the extent to which the above transformations deviates from the original problem is provided. Based on the transformation, we propose a primal-dual algorithm for joint representation disentanglement and domain generalization. In contrast to traditional approaches based on domain adversarial training and domain labels, DDG jointly learns semantic and variation encoders for disentanglement, enabling flexible manipulation and augmentation on training data. DDG aims to learn intrinsic representations of semantic concepts that are invariant to nuisance factors and generalizable across domains. Comprehensive experiments on popular benchmarks show that DDG can achieve competitive OOD performance and uncover interpretable salient structures within data.

We propose a generalization of transformer neural network architecture for arbitrary graphs. The original transformer was designed for Natural Language Processing (NLP), which operates on fully connected graphs representing all connections between the words in a sequence. Such architecture does not leverage the graph connectivity inductive bias, and can perform poorly when the graph topology is important and has not been encoded into the node features. We introduce a graph transformer with four new properties compared to the standard model. First, the attention mechanism is a function of the neighborhood connectivity for each node in the graph. Second, the positional encoding is represented by the Laplacian eigenvectors, which naturally generalize the sinusoidal positional encodings often used in NLP. Third, the layer normalization is replaced by a batch normalization layer, which provides faster training and better generalization performance. Finally, the architecture is extended to edge feature representation, which can be critical to tasks s.a. chemistry (bond type) or link prediction (entity relationship in knowledge graphs). Numerical experiments on a graph benchmark demonstrate the performance of the proposed graph transformer architecture. This work closes the gap between the original transformer, which was designed for the limited case of line graphs, and graph neural networks, that can work with arbitrary graphs. As our architecture is simple and generic, we believe it can be used as a black box for future applications that wish to consider transformer and graphs.

In the complex domain of large language models (LLMs), striking a balance between computational efficiency and maintaining model quality is a formidable challenge. Navigating the inherent limitations of uniform quantization, particularly when dealing with outliers, and motivated by the launch of NVIDIA's H100 hardware, this study delves into the viability of floating-point (FP) quantization, particularly focusing on FP8 and FP4, as a potential solution. Our comprehensive investigation reveals that for LLMs, FP8 activation consistently outshines its integer (INT8) equivalent, with the performance edge becoming more noticeable in models possessing parameters beyond one billion. For weight quantization, our findings indicate that FP4 exhibits comparable, if not superior, performance to INT4, simplifying deployment on FP-supported hardware like H100. To mitigate the overhead from precision alignment caused by the disparity between weights and activations, we propose two scaling constraints for weight quantization that negligibly impact the performance compared to the standard W4A8 model. We additionally enhance our quantization methods by integrating the Low Rank Compensation (LoRC) strategy, yielding improvements especially in smaller models. The results of our investigation emphasize the immense potential of FP quantization for LLMs, paving the way for high-efficiency deployment in resource-limited settings.

Language model alignment has become an important component of AI safety, allowing safe interactions between humans and language models, by enhancing desired behaviors and inhibiting undesired ones. It is often done by tuning the model or inserting preset aligning prompts. Recently, representation engineering, a method which alters the model's behavior via changing its representations post-training, was shown to be effective in aligning LLMs (Zou et al., 2023a). Representation engineering yields gains in alignment oriented tasks such as resistance to adversarial attacks and reduction of social biases, but was also shown to cause a decrease in the ability of the model to perform basic tasks. In this paper we study the tradeoff between the increase in alignment and decrease in helpfulness of the model. We propose a theoretical framework which provides bounds for these two quantities, and demonstrate their relevance empirically. First, we find that under the conditions of our framework, alignment can be guaranteed with representation engineering, and at the same time that helpfulness is harmed in the process. Second, we show that helpfulness is harmed quadratically with the norm of the representation engineering vector, while the alignment increases linearly with it, indicating a regime in which it is efficient to use representation engineering. We validate our findings empirically, and chart the boundaries to the usefulness of representation engineering for alignment.

Over-parameterized deep networks trained using gradient-based optimizers are a popular choice for solving classification and ranking problems. Without appropriately tuned ell_2 regularization or weight decay, such networks have the tendency to make output scores (logits) and network weights large, causing training loss to become too small and the network to lose its adaptivity (ability to move around) in the parameter space. Although regularization is typically understood from an overfitting perspective, we highlight its role in making the network more adaptive and enabling it to escape more easily from weights that generalize poorly. To provide such a capability, we propose a method called Logit Attenuating Weight Normalization (LAWN), that can be stacked onto any gradient-based optimizer. LAWN controls the logits by constraining the weight norms of layers in the final homogeneous sub-network. Empirically, we show that the resulting LAWN variant of the optimizer makes a deep network more adaptive to finding minimas with superior generalization performance on large-scale image classification and recommender systems. While LAWN is particularly impressive in improving Adam, it greatly improves all optimizers when used with large batch sizes

More transformer blocks with residual connections have recently achieved impressive results on various tasks. To achieve better performance with fewer trainable parameters, recent methods are proposed to go shallower by parameter sharing or model compressing along with the depth. However, weak modeling capacity limits their performance. Contrastively, going wider by inducing more trainable matrixes and parameters would produce a huge model requiring advanced parallelism to train and inference. In this paper, we propose a parameter-efficient framework, going wider instead of deeper. Specially, following existing works, we adapt parameter sharing to compress along depth. But, such deployment would limit the performance. To maximize modeling capacity, we scale along model width by replacing feed-forward network (FFN) with mixture-of-experts (MoE). Across transformer blocks, instead of sharing normalization layers, we propose to use individual layernorms to transform various semantic representations in a more parameter-efficient way. To evaluate our plug-and-run framework, we design WideNet and conduct comprehensive experiments on popular computer vision and natural language processing benchmarks. On ImageNet-1K, our best model outperforms Vision Transformer (ViT) by 1.5% with 0.72 times trainable parameters. Using 0.46 times and 0.13 times parameters, our WideNet can still surpass ViT and ViT-MoE by 0.8% and 2.1%, respectively. On four natural language processing datasets, WideNet outperforms ALBERT by 1.8% on average and surpass BERT using factorized embedding parameterization by 0.8% with fewer parameters.

The current trend of scaling language models involves increasing both parameter count and training dataset size. Extrapolating this trend suggests that training dataset size may soon be limited by the amount of text data available on the internet. Motivated by this limit, we investigate scaling language models in data-constrained regimes. Specifically, we run a large set of experiments varying the extent of data repetition and compute budget, ranging up to 900 billion training tokens and 9 billion parameter models. We find that with constrained data for a fixed compute budget, training with up to 4 epochs of repeated data yields negligible changes to loss compared to having unique data. However, with more repetition, the value of adding compute eventually decays to zero. We propose and empirically validate a scaling law for compute optimality that accounts for the decreasing value of repeated tokens and excess parameters. Finally, we experiment with approaches mitigating data scarcity, including augmenting the training dataset with code data or removing commonly used filters. Models and datasets from our 400 training runs are publicly available at https://github.com/huggingface/datablations.

Since its inception in "Attention Is All You Need", transformer architecture has led to revolutionary advancements in NLP. The attention layer within the transformer admits a sequence of input tokens X and makes them interact through pairwise similarities computed as softmax(XQK^top X^top), where (K,Q) are the trainable key-query parameters. In this work, we establish a formal equivalence between the optimization geometry of self-attention and a hard-margin SVM problem that separates optimal input tokens from non-optimal tokens using linear constraints on the outer-products of token pairs. This formalism allows us to characterize the implicit bias of 1-layer transformers optimized with gradient descent: (1) Optimizing the attention layer with vanishing regularization, parameterized by (K,Q), converges in direction to an SVM solution minimizing the nuclear norm of the combined parameter W=KQ^top. Instead, directly parameterizing by W minimizes a Frobenius norm objective. We characterize this convergence, highlighting that it can occur toward locally-optimal directions rather than global ones. (2) Complementing this, we prove the local/global directional convergence of gradient descent under suitable geometric conditions. Importantly, we show that over-parameterization catalyzes global convergence by ensuring the feasibility of the SVM problem and by guaranteeing a benign optimization landscape devoid of stationary points. (3) While our theory applies primarily to linear prediction heads, we propose a more general SVM equivalence that predicts the implicit bias with nonlinear heads. Our findings are applicable to arbitrary datasets and their validity is verified via experiments. We also introduce several open problems and research directions. We believe these findings inspire the interpretation of transformers as a hierarchy of SVMs that separates and selects optimal tokens.

While language models have exceptional capabilities at text generation, they lack a natural inductive bias for emitting numbers and thus struggle in tasks involving reasoning over quantities, especially arithmetics. This has particular relevance in scientific datasets where combinations of text and numerical data are abundant. One fundamental limitation is the nature of the CE loss, which assumes a nominal (categorical) scale and thus cannot convey proximity between generated number tokens. As a remedy, we here present two versions of a number token loss. The first is based on an L_p loss between the ground truth token value and the weighted sum of the predicted class probabilities. The second loss minimizes the Wasserstein-1 distance between the distribution of the predicted output probabilities and the ground truth distribution. These regression-like losses can easily be added to any language model and extend the CE objective during training. We compare the proposed schemes on a mathematics dataset against existing tokenization, encoding, and decoding schemes for improving number representation in language models. Our results reveal a significant improvement in numerical accuracy when equipping a standard T5 model with the proposed loss schemes.

Medical imaging is critical to the diagnosis and treatment of numerous medical problems, including many forms of cancer. Medical imaging reports distill the findings and observations of radiologists, creating an unstructured textual representation of unstructured medical images. Large-scale use of this text-encoded information requires converting the unstructured text to a structured, semantic representation. We explore the extraction and normalization of anatomical information in radiology reports that is associated with radiological findings. We investigate this extraction and normalization task using a span-based relation extraction model that jointly extracts entities and relations using BERT. This work examines the factors that influence extraction and normalization performance, including the body part/organ system, frequency of occurrence, span length, and span diversity. It discusses approaches for improving performance and creating high-quality semantic representations of radiological phenomena.

We make two contributions in the field of AI fairness over continuous protected attributes. First, we show that the Hirschfeld-Gebelein-Renyi (HGR) indicator (the only one currently available for such a case) is valuable but subject to a few crucial limitations regarding semantics, interpretability, and robustness. Second, we introduce a family of indicators that are: 1) complementary to HGR in terms of semantics; 2) fully interpretable and transparent; 3) robust over finite samples; 4) configurable to suit specific applications. Our approach also allows us to define fine-grained constraints to permit certain types of dependence and forbid others selectively. By expanding the available options for continuous protected attributes, our approach represents a significant contribution to the area of fair artificial intelligence.

We formalize constraint-based structure learning of the "true" causal graph from observed data when unobserved variables are also existent. We provide conditions for a "natural" family of constraint-based structure-learning algorithms that output graphs that are Markov equivalent to the causal graph. Under the faithfulness assumption, this natural family contains all exact structure-learning algorithms. We also provide a set of assumptions, under which any natural structure-learning algorithm outputs Markov equivalent graphs to the causal graph. These assumptions can be thought of as a relaxation of faithfulness, and most of them can be directly tested from (the underlying distribution) of the data, particularly when one focuses on structural causal models. We specialize the definitions and results for structural causal models.

As its width tends to infinity, a deep neural network's behavior under gradient descent can become simplified and predictable (e.g. given by the Neural Tangent Kernel (NTK)), if it is parametrized appropriately (e.g. the NTK parametrization). However, we show that the standard and NTK parametrizations of a neural network do not admit infinite-width limits that can learn features, which is crucial for pretraining and transfer learning such as with BERT. We propose simple modifications to the standard parametrization to allow for feature learning in the limit. Using the *Tensor Programs* technique, we derive explicit formulas for such limits. On Word2Vec and few-shot learning on Omniglot via MAML, two canonical tasks that rely crucially on feature learning, we compute these limits exactly. We find that they outperform both NTK baselines and finite-width networks, with the latter approaching the infinite-width feature learning performance as width increases. More generally, we classify a natural space of neural network parametrizations that generalizes standard, NTK, and Mean Field parametrizations. We show 1) any parametrization in this space either admits feature learning or has an infinite-width training dynamics given by kernel gradient descent, but not both; 2) any such infinite-width limit can be computed using the Tensor Programs technique. Code for our experiments can be found at github.com/edwardjhu/TP4.

We develop a rigorous mathematical analysis of zero-shot learning with attributes. In this setting, the goal is to label novel classes with no training data, only detectors for attributes and a description of how those attributes are correlated with the target classes, called the class-attribute matrix. We develop the first non-trivial lower bound on the worst-case error of the best map from attributes to classes for this setting, even with perfect attribute detectors. The lower bound characterizes the theoretical intrinsic difficulty of the zero-shot problem based on the available information -- the class-attribute matrix -- and the bound is practically computable from it. Our lower bound is tight, as we show that we can always find a randomized map from attributes to classes whose expected error is upper bounded by the value of the lower bound. We show that our analysis can be predictive of how standard zero-shot methods behave in practice, including which classes will likely be confused with others.

Loss functions serve as the foundation of supervised learning and are often chosen prior to model development. To avoid potentially ad hoc choices of losses, statistical decision theory describes a desirable property for losses known as properness, which asserts that Bayes' rule is optimal. Recent works have sought to learn losses and models jointly. Existing methods do this by fitting an inverse canonical link function which monotonically maps R to [0,1] to estimate probabilities for binary problems. In this paper, we extend monotonicity to maps between R^{C-1} and the projected probability simplex Delta^{C-1} by using monotonicity of gradients of convex functions. We present {\sc LegendreTron} as a novel and practical method that jointly learns proper canonical losses and probabilities for multiclass problems. Tested on a benchmark of domains with up to 1,000 classes, our experimental results show that our method consistently outperforms the natural multiclass baseline under a t-test at 99% significance on all datasets with greater than 10 classes.

Maximizing a monotone submodular function under cardinality constraint k is a core problem in machine learning and database with many basic applications, including video and data summarization, recommendation systems, feature extraction, exemplar clustering, and coverage problems. We study this classic problem in the fully dynamic model where a stream of insertions and deletions of elements of an underlying ground set is given and the goal is to maintain an approximate solution using a fast update time. A recent paper at NeurIPS'20 by Lattanzi, Mitrovic, Norouzi{-}Fard, Tarnawski, Zadimoghaddam claims to obtain a dynamic algorithm for this problem with a 1{2} -epsilon approximation ratio and a query complexity bounded by poly(log(n),log(k),epsilon^{-1}). However, as we explain in this paper, the analysis has some important gaps. Having a dynamic algorithm for the problem with polylogarithmic update time is even more important in light of a recent result by Chen and Peng at STOC'22 who show a matching lower bound for the problem -- any randomized algorithm with a 1{2}+epsilon approximation ratio must have an amortized query complexity that is polynomial in n. In this paper, we develop a simpler algorithm for the problem that maintains a (1{2}-epsilon)-approximate solution for submodular maximization under cardinality constraint k using a polylogarithmic amortized update time.

State-of-the-art methods for conditional average treatment effect (CATE) estimation make widespread use of representation learning. Here, the idea is to reduce the variance of the low-sample CATE estimation by a (potentially constrained) low-dimensional representation. However, low-dimensional representations can lose information about the observed confounders and thus lead to bias, because of which the validity of representation learning for CATE estimation is typically violated. In this paper, we propose a new, representation-agnostic framework for estimating bounds on the representation-induced confounding bias that comes from dimensionality reduction (or other constraints on the representations) in CATE estimation. First, we establish theoretically under which conditions CATEs are non-identifiable given low-dimensional (constrained) representations. Second, as our remedy, we propose to perform partial identification of CATEs or, equivalently, aim at estimating of lower and upper bounds of the representation-induced confounding bias. We demonstrate the effectiveness of our bounds in a series of experiments. In sum, our framework is of direct relevance in practice where the validity of CATE estimation is of importance.

Despite the widespread empirical success of ResNet, the generalization properties of deep ResNet are rarely explored beyond the lazy training regime. In this work, we investigate scaled ResNet in the limit of infinitely deep and wide neural networks, of which the gradient flow is described by a partial differential equation in the large-neural network limit, i.e., the mean-field regime. To derive the generalization bounds under this setting, our analysis necessitates a shift from the conventional time-invariant Gram matrix employed in the lazy training regime to a time-variant, distribution-dependent version. To this end, we provide a global lower bound on the minimum eigenvalue of the Gram matrix under the mean-field regime. Besides, for the traceability of the dynamic of Kullback-Leibler (KL) divergence, we establish the linear convergence of the empirical error and estimate the upper bound of the KL divergence over parameters distribution. Finally, we build the uniform convergence for generalization bound via Rademacher complexity. Our results offer new insights into the generalization ability of deep ResNet beyond the lazy training regime and contribute to advancing the understanding of the fundamental properties of deep neural networks.

A recent paper proposed Dynamic Tanh (DyT) as a drop-in replacement for Layer Normalization. Although the method is empirically well-motivated and appealing from a practical point of view, it lacks a theoretical foundation. In this work, we derive DyT mathematically and show that a well-defined approximation is needed to do so. By dropping said approximation, an alternative element-wise transformation is obtained, which we call Elementwise Layer Normalization (ELN). We demonstrate that ELN resembles Layer Normalization more accurately than DyT does.

Deep Boltzmann machines (DBMs), one of the first ``deep'' learning methods ever studied, are multi-layered probabilistic models governed by a pairwise energy function that describes the likelihood of all variables/nodes in the network. In practice, DBMs are often constrained, i.e., via the restricted Boltzmann machine (RBM) architecture (which does not permit intra-layer connections), in order to allow for more efficient inference. In this work, we revisit the generic DBM approach, and ask the question: are there other possible restrictions to their design that would enable efficient (approximate) inference? In particular, we develop a new class of restricted model, the monotone DBM, which allows for arbitrary self-connection in each layer, but restricts the weights in a manner that guarantees the existence and global uniqueness of a mean-field fixed point. To do this, we leverage tools from the recently-proposed monotone Deep Equilibrium model and show that a particular choice of activation results in a fixed-point iteration that gives a variational mean-field solution. While this approach is still largely conceptual, it is the first architecture that allows for efficient approximate inference in fully-general weight structures for DBMs. We apply this approach to simple deep convolutional Boltzmann architectures and demonstrate that it allows for tasks such as the joint completion and classification of images, within a single deep probabilistic setting, while avoiding the pitfalls of mean-field inference in traditional RBMs.

Modern Deep Learning (DL) architectures based on transformers (e.g., BERT, RoBERTa) are exhibiting performance improvements across a number of natural language tasks. While such DL models have shown tremendous potential for use in software engineering applications, they are often hampered by insufficient training data. Particularly constrained are applications that require project-specific data, such as bug localization, which aims at recommending code to fix a newly submitted bug report. Deep learning models for bug localization require a substantial training set of fixed bug reports, which are at a limited quantity even in popular and actively developed software projects. In this paper, we examine the effect of using synthetic training data on transformer-based DL models that perform a more complex variant of bug localization, which has the goal of retrieving bug-inducing changesets for each bug report. To generate high-quality synthetic data, we propose novel data augmentation operators that act on different constituent components of bug reports. We also describe a data balancing strategy that aims to create a corpus of augmented bug reports that better reflects the entire source code base, because existing bug reports used as training data usually reference a small part of the code base.

Recently, contrastive learning has found impressive success in advancing the state of the art in solving various machine learning tasks. However, the existing generalization analysis is very limited or even not meaningful. In particular, the existing generalization error bounds depend linearly on the number k of negative examples while it was widely shown in practice that choosing a large k is necessary to guarantee good generalization of contrastive learning in downstream tasks. In this paper, we establish novel generalization bounds for contrastive learning which do not depend on k, up to logarithmic terms. Our analysis uses structural results on empirical covering numbers and Rademacher complexities to exploit the Lipschitz continuity of loss functions. For self-bounding Lipschitz loss functions, we further improve our results by developing optimistic bounds which imply fast rates in a low noise condition. We apply our results to learning with both linear representation and nonlinear representation by deep neural networks, for both of which we derive Rademacher complexity bounds to get improved generalization bounds.

This work investigates the use of smooth neural networks for modeling dynamic variations of implicit surfaces under the level set equation (LSE). For this, it extends the representation of neural implicit surfaces to the space-time R^3times R, which opens up mechanisms for continuous geometric transformations. Examples include evolving an initial surface towards general vector fields, smoothing and sharpening using the mean curvature equation, and interpolations of initial conditions. The network training considers two constraints. A data term is responsible for fitting the initial condition to the corresponding time instant, usually R^3 times {0}. Then, a LSE term forces the network to approximate the underlying geometric evolution given by the LSE, without any supervision. The network can also be initialized based on previously trained initial conditions, resulting in faster convergence compared to the standard approach.

The alignment problem in Large Language Models (LLMs) involves adapting them to the broad spectrum of human values. This requirement challenges existing alignment methods due to diversity of preferences and regulatory standards. This paper introduces a novel alignment paradigm, priority rule following, which defines rules as the primary control mechanism in each dialog, prioritizing them over user instructions. Our preliminary analysis reveals that even the advanced LLMs, such as GPT-4, exhibit shortcomings in understanding and prioritizing the rules. Therefore, we present PriorityDistill, a semi-automated approach for distilling priority following signals from LLM simulations to ensure robust rule integration and adherence. Our experiments show that this method not only effectively minimizes misalignments utilizing only one general rule but also adapts smoothly to various unseen rules, ensuring they are shielded from hijacking and that the model responds appropriately.

Mixture of experts (MoE) has a well-principled finite mixture model construction for prediction, allowing the gating network (mixture weights) to learn from the predictors (explanatory variables) together with the experts' network (mixture component densities). We investigate the estimation properties of MoEs in a high-dimensional setting, where the number of predictors is much larger than the sample size, for which the literature lacks computational and especially theoretical results. We consider the class of finite MoE models with softmax gating functions and Gaussian regression experts, and focus on the theoretical properties of their l_1-regularized estimation via the Lasso. We provide a lower bound on the regularization parameter of the Lasso penalty that ensures an l_1-oracle inequality is satisfied by the Lasso estimator according to the Kullback--Leibler loss. We further state an l_1-ball oracle inequality for the l_1-penalized maximum likelihood estimator from the model selection.

Real-world large-scale datasets are both noisily labeled and class-imbalanced. The issues seriously hurt the generalization of trained models. It is hence significant to address the simultaneous incorrect labeling and class-imbalance, i.e., the problem of learning with noisy labels on long-tailed data. Previous works develop several methods for the problem. However, they always rely on strong assumptions that are invalid or hard to be checked in practice. In this paper, to handle the problem and address the limitations of prior works, we propose a representation calibration method RCAL. Specifically, RCAL works with the representations extracted by unsupervised contrastive learning. We assume that without incorrect labeling and class imbalance, the representations of instances in each class conform to a multivariate Gaussian distribution, which is much milder and easier to be checked. Based on the assumption, we recover underlying representation distributions from polluted ones resulting from mislabeled and class-imbalanced data. Additional data points are then sampled from the recovered distributions to help generalization. Moreover, during classifier training, representation learning takes advantage of representation robustness brought by contrastive learning, which further improves the classifier performance. We derive theoretical results to discuss the effectiveness of our representation calibration. Experiments on multiple benchmarks justify our claims and confirm the superiority of the proposed method.

Solid results from Transformers have made them prevailing architectures in various natural language and vision tasks. As a default component in Transformers, Layer Normalization (LN) normalizes activations within each token to boost the robustness. However, LN requires on-the-fly statistics calculation in inference as well as division and square root operations, leading to inefficiency on hardware. What is more, replacing LN with other hardware-efficient normalization schemes (e.g., Batch Normalization) results in inferior performance, even collapse in training. We find that this dilemma is caused by abnormal behaviors of activation statistics, including large fluctuations over iterations and extreme outliers across layers. To tackle these issues, we propose Unified Normalization (UN), which can speed up the inference by being fused with other linear operations and achieve comparable performance on par with LN. UN strives to boost performance by calibrating the activation and gradient statistics with a tailored fluctuation smoothing strategy. Meanwhile, an adaptive outlier filtration strategy is applied to avoid collapse in training whose effectiveness is theoretically proved and experimentally verified in this paper. We demonstrate that UN can be an efficient drop-in alternative to LN by conducting extensive experiments on language and vision tasks. Besides, we evaluate the efficiency of our method on GPU. Transformers equipped with UN enjoy about 31% inference speedup and nearly 18% memory reduction. Code will be released at https://github.com/hikvision-research/Unified-Normalization.

Streaming submodular maximization is a natural model for the task of selecting a representative subset from a large-scale dataset. If datapoints have sensitive attributes such as gender or race, it becomes important to enforce fairness to avoid bias and discrimination. This has spurred significant interest in developing fair machine learning algorithms. Recently, such algorithms have been developed for monotone submodular maximization under a cardinality constraint. In this paper, we study the natural generalization of this problem to a matroid constraint. We give streaming algorithms as well as impossibility results that provide trade-offs between efficiency, quality and fairness. We validate our findings empirically on a range of well-known real-world applications: exemplar-based clustering, movie recommendation, and maximum coverage in social networks.

In the realm of deep learning-based recommendation systems, the increasing computational demands, driven by the growing number of users and items, pose a significant challenge to practical deployment. This challenge is primarily twofold: reducing the model size while effectively learning user and item representations for efficient recommendations. Despite considerable advancements in model compression and architecture search, prevalent approaches face notable constraints. These include substantial additional computational costs from pre-training/re-training in model compression and an extensive search space in architecture design. Additionally, managing complexity and adhering to memory constraints is problematic, especially in scenarios with strict time or space limitations. Addressing these issues, this paper introduces a novel learning paradigm, Dynamic Sparse Learning (DSL), tailored for recommendation models. DSL innovatively trains a lightweight sparse model from scratch, periodically evaluating and dynamically adjusting each weight's significance and the model's sparsity distribution during the training. This approach ensures a consistent and minimal parameter budget throughout the full learning lifecycle, paving the way for "end-to-end" efficiency from training to inference. Our extensive experimental results underline DSL's effectiveness, significantly reducing training and inference costs while delivering comparable recommendation performance.

Although deep neural networks achieve tremendous success on various classification tasks, the generalization ability drops sheer when training datasets exhibit long-tailed distributions. One of the reasons is that the learned representations (i.e. features) from the imbalanced datasets are less effective than those from balanced datasets. Specifically, the learned representation under class-balanced distribution will present the Neural Collapse (NC) phenomena. NC indicates the features from the same category are close to each other and from different categories are maximally distant, showing an optimal linear separable state of classification. However, the pattern differs on imbalanced datasets and is partially responsible for the reduced performance of the model. In this work, we propose two explicit feature regularization terms to learn high-quality representation for class-imbalanced data. With the proposed regularization, NC phenomena will appear under the class-imbalanced distribution, and the generalization ability can be significantly improved. Our method is easily implemented, highly effective, and can be plugged into most existing methods. The extensive experimental results on widely-used benchmarks show the effectiveness of our method

The CASH problem has been widely studied in the context of automated configurations of machine learning (ML) pipelines and various solvers and toolkits are available. However, CASH solvers do not directly handle black-box constraints such as fairness, robustness or other domain-specific custom constraints. We present our recent approach [Liu, et al., 2020] that leverages the ADMM optimization framework to decompose CASH into multiple small problems and demonstrate how ADMM facilitates incorporation of black-box constraints.

Large language models (LLMs) have demonstrated remarkable abilities in representation learning for program synthesis and understanding tasks. The quality of the learned representations appears to be dictated by the neural scaling laws as a function of the number of model parameters and observations, while imposing upper bounds on the model performance by the amount of available data and compute, which is costly. In this study, we attempt to render the training of LLMs for program synthesis more efficient by unifying four key components: (1) model architectures, (2) learning methods, (3) infill sampling, and, (4) data distributions. Specifically, for the model architecture, we attempt to unify encoder and decoder-based models into a single prefix-LM. For learning methods, (i) causal language modeling, (ii) span corruption, (iii) infilling are unified into a simple learning algorithm. For infill sampling, we explore the claim of a "free lunch" hypothesis. For data distributions, the effect of a mixture distribution of programming and natural languages on model performance is explored. We conduct a comprehensive series of empirical experiments on 1B LLMs, for which failures and successes of this exploration are distilled into four lessons. We will provide a final recipe for training and release CodeGen2 models in size 1B, 3.7B, 7B, and, 16B parameters, along with the training framework as open-source: https://github.com/salesforce/CodeGen2.

Text Normalization and Semantic Parsing have numerous applications in natural language processing, such as natural language programming, paraphrasing, data augmentation, constructing expert systems, text matching, and more. Despite the prominent achievements of deep learning in Large Language Models (LLMs), the interpretability of neural network architectures is still poor, which affects their credibility and hence limits the deployments of risk-sensitive scenarios. In certain scenario-specific domains with scarce data, rapidly obtaining a large number of supervised learning labels is challenging, and the workload of manually labeling data would be enormous. Catastrophic forgetting in neural networks further leads to low data utilization rates. In situations where swift responses are vital, the density of the model makes local deployment difficult and the response time long, which is not conducive to local applications of these fields. Inspired by the multiplication rule, a principle of combinatorial mathematics, and human thinking patterns, a multilayer framework along with its algorithm, the Digestion Algorithm in Hierarchical Symbolic Forests (DAHSF), is proposed to address these above issues, combining text normalization and semantic parsing workflows. The Chinese Scripting Language "Fire Bunny Intelligent Development Platform V2.0" is an important test and application of the technology discussed in this paper. DAHSF can run locally in scenario-specific domains on little datasets, with model size and memory usage optimized by at least two orders of magnitude, thus improving the execution speed, and possessing a promising optimization outlook.

Lexically constrained text generation is one of the constrained text generation tasks, which aims to generate text that covers all the given constraint lexicons. While the existing approaches tackle this problem using a lexically constrained beam search algorithm or dedicated model using non-autoregressive decoding, there is a trade-off between the generated text quality and the hard constraint satisfaction. We introduce AutoTemplate, a simple yet effective lexically constrained text generation framework divided into template generation and lexicalization tasks. The template generation is to generate the text with the placeholders, and lexicalization replaces them into the constraint lexicons to perform lexically constrained text generation. We conducted the experiments on two tasks: keywords-to-sentence generations and entity-guided summarization. Experimental results show that the AutoTemplate outperforms the competitive baselines on both tasks while satisfying the hard lexical constraints.

Deep multitask networks, in which one neural network produces multiple predictive outputs, can offer better speed and performance than their single-task counterparts but are challenging to train properly. We present a gradient normalization (GradNorm) algorithm that automatically balances training in deep multitask models by dynamically tuning gradient magnitudes. We show that for various network architectures, for both regression and classification tasks, and on both synthetic and real datasets, GradNorm improves accuracy and reduces overfitting across multiple tasks when compared to single-task networks, static baselines, and other adaptive multitask loss balancing techniques. GradNorm also matches or surpasses the performance of exhaustive grid search methods, despite only involving a single asymmetry hyperparameter alpha. Thus, what was once a tedious search process that incurred exponentially more compute for each task added can now be accomplished within a few training runs, irrespective of the number of tasks. Ultimately, we will demonstrate that gradient manipulation affords us great control over the training dynamics of multitask networks and may be one of the keys to unlocking the potential of multitask learning.

This study examines the impact of historical text normalization on the classification of medieval charters, specifically focusing on document dating and locating. Using a data set of Middle High German charters from a digital archive, we evaluate various classifiers, including traditional and transformer-based models, with and without normalization. Our results indicate that the given normalization minimally improves locating tasks but reduces accuracy for dating, implying that original texts contain crucial features that normalization may obscure. We find that support vector machines and gradient boosting outperform other models, questioning the efficiency of transformers for this use case. Results suggest a selective approach to historical text normalization, emphasizing the significance of preserving some textual characteristics that are critical for classification tasks in document analysis.

Profiting from large-scale training datasets, advances in neural architecture design and efficient inference, joint embeddings have become the dominant approach for tackling cross-modal retrieval. In this work we first show that, despite their effectiveness, state-of-the-art joint embeddings suffer significantly from the longstanding "hubness problem" in which a small number of gallery embeddings form the nearest neighbours of many queries. Drawing inspiration from the NLP literature, we formulate a simple but effective framework called Querybank Normalisation (QB-Norm) that re-normalises query similarities to account for hubs in the embedding space. QB-Norm improves retrieval performance without requiring retraining. Differently from prior work, we show that QB-Norm works effectively without concurrent access to any test set queries. Within the QB-Norm framework, we also propose a novel similarity normalisation method, the Dynamic Inverted Softmax, that is significantly more robust than existing approaches. We showcase QB-Norm across a range of cross modal retrieval models and benchmarks where it consistently enhances strong baselines beyond the state of the art. Code is available at https://vladbogo.github.io/QB-Norm/.

We consider the problem of subset selection where one is given multiple rankings of items and the goal is to select the highest ``quality'' subset. Score functions from the multiwinner voting literature have been used to aggregate rankings into quality scores for subsets. We study this setting of subset selection problems when, in addition, rankings may contain systemic or unconscious biases toward a group of items. For a general model of input rankings and biases, we show that requiring the selected subset to satisfy group fairness constraints can improve the quality of the selection with respect to unbiased rankings. Importantly, we show that for fairness constraints to be effective, different multiwinner score functions may require a drastically different number of rankings: While for some functions, fairness constraints need an exponential number of rankings to recover a close-to-optimal solution, for others, this dependency is only polynomial. This result relies on a novel notion of ``smoothness'' of submodular functions in this setting that quantifies how well a function can ``correctly'' assess the quality of items in the presence of bias. The results in this paper can be used to guide the choice of multiwinner score functions for the subset selection setting considered here; we additionally provide a tool to empirically enable this.

Recently, an intriguing class of non-convex optimization problems has emerged in the context of learning directed acyclic graphs (DAGs). These problems involve minimizing a given loss or score function, subject to a non-convex continuous constraint that penalizes the presence of cycles in a graph. In this work, we delve into the optimization challenges associated with this class of non-convex programs. To address these challenges, we propose a bi-level algorithm that leverages the non-convex constraint in a novel way. The outer level of the algorithm optimizes over topological orders by iteratively swapping pairs of nodes within the topological order of a DAG. A key innovation of our approach is the development of an effective method for generating a set of candidate swapping pairs for each iteration. At the inner level, given a topological order, we utilize off-the-shelf solvers that can handle linear constraints. The key advantage of our proposed algorithm is that it is guaranteed to find a local minimum or a KKT point under weaker conditions compared to previous work and finds solutions with lower scores. Extensive experiments demonstrate that our method outperforms state-of-the-art approaches in terms of achieving a better score. Additionally, our method can also be used as a post-processing algorithm to significantly improve the score of other algorithms. Code implementing the proposed method is available at https://github.com/duntrain/topo.

Designing Transformer architectures with the optimal layer normalization (LN) strategy that ensures large-scale training stability and expedite convergence has remained elusive, even in this era of large language models (LLMs). To this end, we present a comprehensive analytical foundation for understanding how different LN strategies influence training dynamics in large-scale Transformer training. Until recently, Pre-LN and Post-LN have long dominated standard practices despite their limitations in large-scale training. However, several open-source large-scale models have recently begun silently adopting a third strategy without much explanation. This strategy places layer normalization (LN) peripherally around sublayers, a design we term Peri-LN. While Peri-LN has demonstrated promising empirical performance, its precise mechanisms and benefits remain almost unexplored. Our in-depth analysis shows that Peri-LN strikes an ideal balance in variance growth -- unlike Pre-LN and Post-LN, which are prone to vanishing gradients and ``massive activations.'' To validate our theoretical insight, we conduct large-scale experiments on Transformers up to 3.2B parameters, showing that Peri-LN consistently achieves more balanced variance growth, steadier gradient flow, and convergence stability. Our results suggest that Peri-LN warrants broader consideration for large-scale Transformer architectures, providing renewed insights into the optimal placement and application of LN.

The presence of distribution shifts poses a significant challenge for deploying modern machine learning models in real-world applications. This work focuses on the target shift problem in a regression setting (Zhang et al., 2013; Nguyen et al., 2016). More specifically, the target variable y (also known as the response variable), which is continuous, has different marginal distributions in the training source and testing domain, while the conditional distribution of features x given y remains the same. While most literature focuses on classification tasks with finite target space, the regression problem has an infinite dimensional target space, which makes many of the existing methods inapplicable. In this work, we show that the continuous target shift problem can be addressed by estimating the importance weight function from an ill-posed integral equation. We propose a nonparametric regularized approach named ReTaSA to solve the ill-posed integral equation and provide theoretical justification for the estimated importance weight function. The effectiveness of the proposed method has been demonstrated with extensive numerical studies on synthetic and real-world datasets.

Anomaly Detection (AD) in images is a fundamental computer vision problem and refers to identifying images and image substructures that deviate significantly from the norm. Popular AD algorithms commonly try to learn a model of normality from scratch using task specific datasets, but are limited to semi-supervised approaches employing mostly normal data due to the inaccessibility of anomalies on a large scale combined with the ambiguous nature of anomaly appearance. We follow an alternative approach and demonstrate that deep feature representations learned by discriminative models on large natural image datasets are well suited to describe normality and detect even subtle anomalies in a transfer learning setting. Our model of normality is established by fitting a multivariate Gaussian (MVG) to deep feature representations of classification networks trained on ImageNet using normal data only. By subsequently applying the Mahalanobis distance as the anomaly score we outperform the current state of the art on the public MVTec AD dataset, achieving an AUROC value of 95.8 pm 1.2 (mean pm SEM) over all 15 classes. We further investigate why the learned representations are discriminative to the AD task using Principal Component Analysis. We find that the principal components containing little variance in normal data are the ones crucial for discriminating between normal and anomalous instances. This gives a possible explanation to the often sub-par performance of AD approaches trained from scratch using normal data only. By selectively fitting a MVG to these most relevant components only, we are able to further reduce model complexity while retaining AD performance. We also investigate setting the working point by selecting acceptable False Positive Rate thresholds based on the MVG assumption. Code available at https://github.com/ORippler/gaussian-ad-mvtec

We present an approximate attention mechanism named HyperAttention to address the computational challenges posed by the growing complexity of long contexts used in Large Language Models (LLMs). Recent work suggests that in the worst-case scenario, quadratic time is necessary unless the entries of the attention matrix are bounded or the matrix has low stable rank. We introduce two parameters which measure: (1) the max column norm in the normalized attention matrix, and (2) the ratio of row norms in the unnormalized attention matrix after detecting and removing large entries. We use these fine-grained parameters to capture the hardness of the problem. Despite previous lower bounds, we are able to achieve a linear time sampling algorithm even when the matrix has unbounded entries or a large stable rank, provided the above parameters are small. HyperAttention features a modular design that easily accommodates integration of other fast low-level implementations, particularly FlashAttention. Empirically, employing Locality Sensitive Hashing (LSH) to identify large entries, HyperAttention outperforms existing methods, giving significant speed improvements compared to state-of-the-art solutions like FlashAttention. We validate the empirical performance of HyperAttention on a variety of different long-context length datasets. For example, HyperAttention makes the inference time of ChatGLM2 50\% faster on 32k context length while perplexity increases from 5.6 to 6.3. On larger context length, e.g., 131k, with causal masking, HyperAttention offers 5-fold speedup on a single attention layer.

Contrastive learning (CL) continuously achieves significant breakthroughs across multiple domains. However, the most common InfoNCE-based methods suffer from some dilemmas, such as uniformity-tolerance dilemma (UTD) and gradient reduction, both of which are related to a P_{ij} term. It has been identified that UTD can lead to unexpected performance degradation. We argue that the fixity of temperature is to blame for UTD. To tackle this challenge, we enrich the CL loss family by presenting a Model-Aware Contrastive Learning (MACL) strategy, whose temperature is adaptive to the magnitude of alignment that reflects the basic confidence of the instance discrimination task, then enables CL loss to adjust the penalty strength for hard negatives adaptively. Regarding another dilemma, the gradient reduction issue, we derive the limits of an involved gradient scaling factor, which allows us to explain from a unified perspective why some recent approaches are effective with fewer negative samples, and summarily present a gradient reweighting to escape this dilemma. Extensive remarkable empirical results in vision, sentence, and graph modality validate our approach's general improvement for representation learning and downstream tasks.

Energy-based models (EBMs) are known in the Machine Learning community for decades. Since the seminal works devoted to EBMs dating back to the noughties, there have been a lot of efficient methods which solve the generative modelling problem by means of energy potentials (unnormalized likelihood functions). In contrast, the realm of Optimal Transport (OT) and, in particular, neural OT solvers is much less explored and limited by few recent works (excluding WGAN-based approaches which utilize OT as a loss function and do not model OT maps themselves). In our work, we bridge the gap between EBMs and Entropy-regularized OT. We present a novel methodology which allows utilizing the recent developments and technical improvements of the former in order to enrich the latter. From the theoretical perspective, we prove generalization bounds for our technique. In practice, we validate its applicability in toy 2D and image domains. To showcase the scalability, we empower our method with a pre-trained StyleGAN and apply it to high-res AFHQ 512times 512 unpaired I2I translation. For simplicity, we choose simple short- and long-run EBMs as a backbone of our Energy-guided Entropic OT approach, leaving the application of more sophisticated EBMs for future research. Our code is available at: https://github.com/PetrMokrov/Energy-guided-Entropic-OT

There are two widely known issues with properly training Recurrent Neural Networks, the vanishing and the exploding gradient problems detailed in Bengio et al. (1994). In this paper we attempt to improve the understanding of the underlying issues by exploring these problems from an analytical, a geometric and a dynamical systems perspective. Our analysis is used to justify a simple yet effective solution. We propose a gradient norm clipping strategy to deal with exploding gradients and a soft constraint for the vanishing gradients problem. We validate empirically our hypothesis and proposed solutions in the experimental section.

Confidence calibration -- the problem of predicting probability estimates representative of the true correctness likelihood -- is important for classification models in many applications. We discover that modern neural networks, unlike those from a decade ago, are poorly calibrated. Through extensive experiments, we observe that depth, width, weight decay, and Batch Normalization are important factors influencing calibration. We evaluate the performance of various post-processing calibration methods on state-of-the-art architectures with image and document classification datasets. Our analysis and experiments not only offer insights into neural network learning, but also provide a simple and straightforward recipe for practical settings: on most datasets, temperature scaling -- a single-parameter variant of Platt Scaling -- is surprisingly effective at calibrating predictions.

Harmful fine-tuning issue qi2023fine poses serious safety concerns for Large language models' fine-tuning-as-a-service. While existing defenses huang2024vaccine,rosati2024representation have been proposed to mitigate the issue, their performances are still far away from satisfactory, and the root cause of the problem has not been fully recovered. For the first time in the literature, we in this paper show that harmful perturbation over the model weights should be the root cause of alignment-broken of harmful fine-tuning. In order to attenuate the negative impact of harmful perturbation, we propose an alignment-stage solution, dubbed Booster. Technically, along with the original alignment loss, we append a loss regularizer in the alignment stage's optimization. The regularizer ensures that the model's harmful loss reduction before/after simulated harmful perturbation is attenuated, thereby mitigating the subsequent fine-tuning risk. Empirical results show that Booster can effectively reduce the harmful score of the fine-tuned models while maintaining the performance of downstream tasks. Our code is available at https://github.com/git-disl/Booster.

A large-scale deep model pre-trained on massive labeled or unlabeled data transfers well to downstream tasks. Linear evaluation freezes parameters in the pre-trained model and trains a linear classifier separately, which is efficient and attractive for transfer. However, little work has investigated the classifier in linear evaluation except for the default logistic regression. Inspired by the statistical efficiency of naive Bayes, the paper revisits the classical topic on discriminative vs. generative classifiers. Theoretically, the paper considers the surrogate loss instead of the zero-one loss in analyses and generalizes the classical results from binary cases to multiclass ones. We show that, under mild assumptions, multiclass naive Bayes requires O(log n) samples to approach its asymptotic error while the corresponding multiclass logistic regression requires O(n) samples, where n is the feature dimension. To establish it, we present a multiclass H-consistency bound framework and an explicit bound for logistic loss, which are of independent interests. Simulation results on a mixture of Gaussian validate our theoretical findings. Experiments on various pre-trained deep vision models show that naive Bayes consistently converges faster as the number of data increases. Besides, naive Bayes shows promise in few-shot cases and we observe the "two regimes" phenomenon in pre-trained supervised models. Our code is available at https://github.com/ML-GSAI/Revisiting-Dis-vs-Gen-Classifiers.

To adapt a well-trained large model to downstream tasks, we propose constraining learning within its original latent space by leveraging linear combinations of its basis vectors. This approach ensures stable training without compromising the model's capabilities. Traditionally, constructing orthonormal bases from a matrix requires a transfer matrix, which significantly increases storage and computational overhead for parameters and feature maps. In this paper, we introduce Absorb and Decompose for Q, K, V, and O matrices, enabling their orthogonalization without the need for transfer matrices. Furthermore, the Absorb-Decompose operation eliminates redundant vectors, reducing the encoder attention parameters of Whisper-large-v3 by 46.42% without requiring additional training. For parameter-efficient and stable fine-tuning, we orthonormalized Q, K, V, and O and fine-tuned only the singular values, allowing efficient adaptation while constraining changes to the original latent space. When fine-tuning LLaMA-2-7B on eight commonsense reasoning datasets, our method outperforms LoRA by 5.4% and DoRA by 4.4%.

Riemannian submanifold optimization with momentum is computationally challenging because, to ensure that the iterates remain on the submanifold, we often need to solve difficult differential equations. Here, we simplify such difficulties for a class of structured symmetric positive-definite matrices with the affine-invariant metric. We do so by proposing a generalized version of the Riemannian normal coordinates that dynamically orthonormalizes the metric and locally converts the problem into an unconstrained problem in the Euclidean space. We use our approach to simplify existing approaches for structured covariances and develop matrix-inverse-free 2^nd-order optimizers for deep learning in low precision settings. Code: https://github.com/yorkerlin/StructuredNGD-DL

Increasing the size of a Transformer model does not always lead to enhanced performance. This phenomenon cannot be explained by the empirical scaling laws. Furthermore, improved generalization ability occurs as the model memorizes the training samples. We present a theoretical framework that sheds light on the memorization process and performance dynamics of transformer-based language models. We model the behavior of Transformers with associative memories using Hopfield networks, such that each transformer block effectively conducts an approximate nearest-neighbor search. Based on this, we design an energy function analogous to that in the modern continuous Hopfield network which provides an insightful explanation for the attention mechanism. Using the majorization-minimization technique, we construct a global energy function that captures the layered architecture of the Transformer. Under specific conditions, we show that the minimum achievable cross-entropy loss is bounded from below by a constant approximately equal to 1. We substantiate our theoretical results by conducting experiments with GPT-2 on various data sizes, as well as training vanilla Transformers on a dataset of 2M tokens.

It is common to reject undesired outputs of Large Language Models (LLMs); however, current methods to do so require an excessive amount of computation, or severely distort the distribution of outputs. We present a method to balance the distortion of the output distribution with computational efficiency, allowing for the generation of long sequences of text with difficult-to-satisfy constraints, with less amplification of low probability outputs compared to existing methods. We show through a series of experiments that the task-specific performance of our method is comparable to methods that do not distort the output distribution, while being much more computationally efficient.

We present the winning entry to the Multilingual Lexical Normalization (MultiLexNorm) shared task at W-NUT 2021 (van der Goot et al., 2021a), which evaluates lexical-normalization systems on 12 social media datasets in 11 languages. We base our solution on a pre-trained byte-level language model, ByT5 (Xue et al., 2021a), which we further pre-train on synthetic data and then fine-tune on authentic normalization data. Our system achieves the best performance by a wide margin in intrinsic evaluation, and also the best performance in extrinsic evaluation through dependency parsing. The source code is released at https://github.com/ufal/multilexnorm2021 and the fine-tuned models at https://huggingface.co/ufal.

This paper studies the role of over-parametrization in solving non-convex optimization problems. The focus is on the important class of low-rank matrix sensing, where we propose an infinite hierarchy of non-convex problems via the lifting technique and the Burer-Monteiro factorization. This contrasts with the existing over-parametrization technique where the search rank is limited by the dimension of the matrix and it does not allow a rich over-parametrization of an arbitrary degree. We show that although the spurious solutions of the problem remain stationary points through the hierarchy, they will be transformed into strict saddle points (under some technical conditions) and can be escaped via local search methods. This is the first result in the literature showing that over-parametrization creates a negative curvature for escaping spurious solutions. We also derive a bound on how much over-parametrization is requited to enable the elimination of spurious solutions.

Large Language Models (LLMs) are nowadays expected to generate content aligned with human preferences. Current work focuses on alignment at model training time, through techniques such as Reinforcement Learning with Human Feedback (RLHF). However, it is unclear if such methods are an effective choice to teach alignment objectives to the model. First, the inability to incorporate multiple, custom rewards and reliance on a model developer's view of universal and static principles are key limitations. Second, the residual gaps in model training and the reliability of such approaches are also questionable (e.g. susceptibility to jail-breaking even after safety training). To address these, we propose DeAL, a framework that allows the user to customize reward functions and enables Decoding-time Alignment of LLMs (DeAL). At its core, we view decoding as a heuristic-guided search process and facilitate the use of a wide variety of alignment objectives. Our experiments with programmatic constraints such as keyword and length constraints (studied widely in the pre-LLM era) and abstract objectives such as harmlessness and helpfulness (proposed in the post-LLM era) show that we can DeAL with fine-grained trade-offs, improve adherence to alignment objectives, and address residual gaps in LLMs. Lastly, while DeAL can be effectively paired with RLHF and prompting techniques, its generality makes decoding slower, an optimization we leave for future work.

This paper introduces LAFT, a novel feature transformation method designed to incorporate user knowledge and preferences into anomaly detection using natural language. Accurately modeling the boundary of normality is crucial for distinguishing abnormal data, but this is often challenging due to limited data or the presence of nuisance attributes. While unsupervised methods that rely solely on data without user guidance are common, they may fail to detect anomalies of specific interest. To address this limitation, we propose Language-Assisted Feature Transformation (LAFT), which leverages the shared image-text embedding space of vision-language models to transform visual features according to user-defined requirements. Combined with anomaly detection methods, LAFT effectively aligns visual features with user preferences, allowing anomalies of interest to be detected. Extensive experiments on both toy and real-world datasets validate the effectiveness of our method.

Due to the unsupervised nature of anomaly detection, the key to fueling deep models is finding supervisory signals. Different from current reconstruction-guided generative models and transformation-based contrastive models, we devise novel data-driven supervision for tabular data by introducing a characteristic -- scale -- as data labels. By representing varied sub-vectors of data instances, we define scale as the relationship between the dimensionality of original sub-vectors and that of representations. Scales serve as labels attached to transformed representations, thus offering ample labeled data for neural network training. This paper further proposes a scale learning-based anomaly detection method. Supervised by the learning objective of scale distribution alignment, our approach learns the ranking of representations converted from varied subspaces of each data instance. Through this proxy task, our approach models inherent regularities and patterns within data, which well describes data "normality". Abnormal degrees of testing instances are obtained by measuring whether they fit these learned patterns. Extensive experiments show that our approach leads to significant improvement over state-of-the-art generative/contrastive anomaly detection methods.

Recent domain generalization (DG) approaches typically use the hypothesis learned on source domains for inference on the unseen target domain. However, such a hypothesis can be arbitrarily far from the optimal one for the target domain, induced by a gap termed ``adaptivity gap''. Without exploiting the domain information from the unseen test samples, adaptivity gap estimation and minimization are intractable, which hinders us to robustify a model to any unknown distribution. In this paper, we first establish a generalization bound that explicitly considers the adaptivity gap. Our bound motivates two strategies to reduce the gap: the first one is ensembling multiple classifiers to enrich the hypothesis space, then we propose effective gap estimation methods for guiding the selection of a better hypothesis for the target. The other method is minimizing the gap directly by adapting model parameters using online target samples. We thus propose Domain-specific Risk Minimization (DRM). During training, DRM models the distributions of different source domains separately; for inference, DRM performs online model steering using the source hypothesis for each arriving target sample. Extensive experiments demonstrate the effectiveness of the proposed DRM for domain generalization with the following advantages: 1) it significantly outperforms competitive baselines on different distributional shift settings; 2) it achieves either comparable or superior accuracies on all source domains compared to vanilla empirical risk minimization; 3) it remains simple and efficient during training, and 4) it is complementary to invariant learning approaches.

Robust optimization provides a mathematical framework for modeling and solving decision-making problems under worst-case uncertainty. This work addresses two-stage robust optimization (2RO) problems (also called adjustable robust optimization), wherein first-stage and second-stage decisions are made before and after uncertainty is realized, respectively. This results in a nested min-max-min optimization problem which is extremely challenging computationally, especially when the decisions are discrete. We propose Neur2RO, an efficient machine learning-driven instantiation of column-and-constraint generation (CCG), a classical iterative algorithm for 2RO. Specifically, we learn to estimate the value function of the second-stage problem via a novel neural network architecture that is easy to optimize over by design. Embedding our neural network into CCG yields high-quality solutions quickly as evidenced by experiments on two 2RO benchmarks, knapsack and capital budgeting. For knapsack, Neur2RO finds solutions that are within roughly 2% of the best-known values in a few seconds compared to the three hours of the state-of-the-art exact branch-and-price algorithm; for larger and more complex instances, Neur2RO finds even better solutions. For capital budgeting, Neur2RO outperforms three variants of the k-adaptability algorithm, particularly on the largest instances, with a 10 to 100-fold reduction in solution time. Our code and data are available at https://github.com/khalil-research/Neur2RO.

We consider solving equality-constrained nonlinear, nonconvex optimization problems. This class of problems appears widely in a variety of applications in machine learning and engineering, ranging from constrained deep neural networks, to optimal control, to PDE-constrained optimization. We develop an adaptive inexact Newton method for this problem class. In each iteration, we solve the Lagrangian Newton system inexactly via a randomized iterative sketching solver, and select a suitable stepsize by performing line search on an exact augmented Lagrangian merit function. The randomized solvers have advantages over deterministic linear system solvers by significantly reducing per-iteration flops complexity and storage cost, when equipped with suitable sketching matrices. Our method adaptively controls the accuracy of the randomized solver and the penalty parameters of the exact augmented Lagrangian, to ensure that the inexact Newton direction is a descent direction of the exact augmented Lagrangian. This allows us to establish a global almost sure convergence. We also show that a unit stepsize is admissible locally, so that our method exhibits a local linear convergence. Furthermore, we prove that the linear convergence can be strengthened to superlinear convergence if we gradually sharpen the adaptive accuracy condition on the randomized solver. We demonstrate the superior performance of our method on benchmark nonlinear problems in CUTEst test set, constrained logistic regression with data from LIBSVM, and a PDE-constrained problem.

The impressive capabilities of Large Language Models (LLMs) across diverse tasks are now well-established, yet their effective deployment necessitates careful hyperparameter optimization. Through extensive empirical studies involving grid searches across diverse configurations, we discover universal scaling laws governing these hyperparameters: optimal learning rate follows a power-law relationship with both model parameters and data sizes, while optimal batch size scales primarily with data sizes. Our analysis reveals a convex optimization landscape for hyperparameters under fixed models and data size conditions. This convexity implies an optimal hyperparameter plateau. We contribute a universal, plug-and-play optimal hyperparameter tool for the community. Its estimated values on the test set are merely 0.07\% away from the globally optimal LLM performance found via an exhaustive search. These laws demonstrate remarkable robustness across variations in model sparsity, training data distribution, and model shape. To our best known, this is the first work that unifies different model shapes and structures, such as Mixture-of-Experts models and dense transformers, as well as establishes optimal hyperparameter scaling laws across diverse data distributions. This exhaustive optimization process demands substantial computational resources, utilizing nearly one million NVIDIA H800 GPU hours to train 3,700 LLMs of varying sizes and hyperparameters from scratch and consuming approximately 100 trillion tokens in total. To facilitate reproducibility and further research, we will progressively release all loss measurements and model checkpoints through our designated repository https://step-law.github.io/

We revisit the structure learning problem for dynamic Bayesian networks and propose a method that simultaneously estimates contemporaneous (intra-slice) and time-lagged (inter-slice) relationships between variables in a time-series. Our approach is score-based, and revolves around minimizing a penalized loss subject to an acyclicity constraint. To solve this problem, we leverage a recent algebraic result characterizing the acyclicity constraint as a smooth equality constraint. The resulting algorithm, which we call DYNOTEARS, outperforms other methods on simulated data, especially in high-dimensions as the number of variables increases. We also apply this algorithm on real datasets from two different domains, finance and molecular biology, and analyze the resulting output. Compared to state-of-the-art methods for learning dynamic Bayesian networks, our method is both scalable and accurate on real data. The simple formulation and competitive performance of our method make it suitable for a variety of problems where one seeks to learn connections between variables across time.

Neural networks efficiently encode learned information within their parameters. Consequently, many tasks can be unified by treating neural networks themselves as input data. When doing so, recent studies demonstrated the importance of accounting for the symmetries and geometry of parameter spaces. However, those works developed architectures tailored to specific networks such as MLPs and CNNs without normalization layers, and generalizing such architectures to other types of networks can be challenging. In this work, we overcome these challenges by building new metanetworks - neural networks that take weights from other neural networks as input. Put simply, we carefully build graphs representing the input neural networks and process the graphs using graph neural networks. Our approach, Graph Metanetworks (GMNs), generalizes to neural architectures where competing methods struggle, such as multi-head attention layers, normalization layers, convolutional layers, ResNet blocks, and group-equivariant linear layers. We prove that GMNs are expressive and equivariant to parameter permutation symmetries that leave the input neural network functions unchanged. We validate the effectiveness of our method on several metanetwork tasks over diverse neural network architectures.

We study the connection between multicalibration and boosting for squared error regression. First we prove a useful characterization of multicalibration in terms of a ``swap regret'' like condition on squared error. Using this characterization, we give an exceedingly simple algorithm that can be analyzed both as a boosting algorithm for regression and as a multicalibration algorithm for a class H that makes use only of a standard squared error regression oracle for H. We give a weak learning assumption on H that ensures convergence to Bayes optimality without the need to make any realizability assumptions -- giving us an agnostic boosting algorithm for regression. We then show that our weak learning assumption on H is both necessary and sufficient for multicalibration with respect to H to imply Bayes optimality. We also show that if H satisfies our weak learning condition relative to another class C then multicalibration with respect to H implies multicalibration with respect to C. Finally we investigate the empirical performance of our algorithm experimentally using an open source implementation that we make available. Our code repository can be found at https://github.com/Declancharrison/Level-Set-Boosting.

This paper focuses on over-parameterized deep neural networks (DNNs) with ReLU activation functions and proves that when the data distribution is well-separated, DNNs can achieve Bayes-optimal test error for classification while obtaining (nearly) zero-training error under the lazy training regime. For this purpose, we unify three interrelated concepts of overparameterization, benign overfitting, and the Lipschitz constant of DNNs. Our results indicate that interpolating with smoother functions leads to better generalization. Furthermore, we investigate the special case where interpolating smooth ground-truth functions is performed by DNNs under the Neural Tangent Kernel (NTK) regime for generalization. Our result demonstrates that the generalization error converges to a constant order that only depends on label noise and initialization noise, which theoretically verifies benign overfitting. Our analysis provides a tight lower bound on the normalized margin under non-smooth activation functions, as well as the minimum eigenvalue of NTK under high-dimensional settings, which has its own interest in learning theory.

Dense Retrieval (DR) has achieved state-of-the-art first-stage ranking effectiveness. However, the efficiency of most existing DR models is limited by the large memory cost of storing dense vectors and the time-consuming nearest neighbor search (NNS) in vector space. Therefore, we present RepCONC, a novel retrieval model that learns discrete Representations via CONstrained Clustering. RepCONC jointly trains dual-encoders and the Product Quantization (PQ) method to learn discrete document representations and enables fast approximate NNS with compact indexes. It models quantization as a constrained clustering process, which requires the document embeddings to be uniformly clustered around the quantization centroids and supports end-to-end optimization of the quantization method and dual-encoders. We theoretically demonstrate the importance of the uniform clustering constraint in RepCONC and derive an efficient approximate solution for constrained clustering by reducing it to an instance of the optimal transport problem. Besides constrained clustering, RepCONC further adopts a vector-based inverted file system (IVF) to support highly efficient vector search on CPUs. Extensive experiments on two popular ad-hoc retrieval benchmarks show that RepCONC achieves better ranking effectiveness than competitive vector quantization baselines under different compression ratio settings. It also substantially outperforms a wide range of existing retrieval models in terms of retrieval effectiveness, memory efficiency, and time efficiency.

Beyond minimizing a single training loss, many deep learning estimation pipelines rely on an auxiliary objective to quantify and encourage desirable properties of the model (e.g. performance on another dataset, robustness, agreement with a prior). Although the simplest approach to incorporating an auxiliary loss is to sum it with the training loss as a regularizer, recent works have shown that one can improve performance by blending the gradients beyond a simple sum; this is known as gradient surgery. We cast the problem as a constrained minimization problem where the auxiliary objective is minimized among the set of minimizers of the training loss. To solve this bilevel problem, we follow a parameter update direction that combines the training loss gradient and the orthogonal projection of the auxiliary gradient to the training gradient. In a setting where gradients come from mini-batches, we explain how, using a moving average of the training loss gradients, we can carefully maintain this critical orthogonality property. We demonstrate that our method, Bloop, can lead to much better performances on NLP and vision experiments than other gradient surgery methods without EMA.

A key challenge of modern machine learning systems is to achieve Out-of-Distribution (OOD) generalization -- generalizing to target data whose distribution differs from that of source data. Despite its significant importance, the fundamental question of ``what are the most effective algorithms for OOD generalization'' remains open even under the standard setting of covariate shift. This paper addresses this fundamental question by proving that, surprisingly, classical Maximum Likelihood Estimation (MLE) purely using source data (without any modification) achieves the minimax optimality for covariate shift under the well-specified setting. That is, no algorithm performs better than MLE in this setting (up to a constant factor), justifying MLE is all you need. Our result holds for a very rich class of parametric models, and does not require any boundedness condition on the density ratio. We illustrate the wide applicability of our framework by instantiating it to three concrete examples -- linear regression, logistic regression, and phase retrieval. This paper further complement the study by proving that, under the misspecified setting, MLE is no longer the optimal choice, whereas Maximum Weighted Likelihood Estimator (MWLE) emerges as minimax optimal in certain scenarios.

Manifold-valued measurements exist in numerous applications within computer vision and machine learning. Recent studies have extended Deep Neural Networks (DNNs) to manifolds, and concomitantly, normalization techniques have also been adapted to several manifolds, referred to as Riemannian normalization. Nonetheless, most of the existing Riemannian normalization methods have been derived in an ad hoc manner and only apply to specific manifolds. This paper establishes a unified framework for Riemannian Batch Normalization (RBN) techniques on Lie groups. Our framework offers the theoretical guarantee of controlling both the Riemannian mean and variance. Empirically, we focus on Symmetric Positive Definite (SPD) manifolds, which possess three distinct types of Lie group structures. Using the deformation concept, we generalize the existing Lie groups on SPD manifolds into three families of parameterized Lie groups. Specific normalization layers induced by these Lie groups are then proposed for SPD neural networks. We demonstrate the effectiveness of our approach through three sets of experiments: radar recognition, human action recognition, and electroencephalography (EEG) classification. The code is available at https://github.com/GitZH-Chen/LieBN.git.

In the field of algorithmic fairness, significant attention has been put on group fairness criteria, such as Demographic Parity and Equalized Odds. Nevertheless, these objectives, measured as global averages, have raised concerns about persistent local disparities between sensitive groups. In this work, we address the problem of local fairness, which ensures that the predictor is unbiased not only in terms of expectations over the whole population, but also within any subregion of the feature space, unknown at training time. To enforce this objective, we introduce ROAD, a novel approach that leverages the Distributionally Robust Optimization (DRO) framework within a fair adversarial learning objective, where an adversary tries to infer the sensitive attribute from the predictions. Using an instance-level re-weighting strategy, ROAD is designed to prioritize inputs that are likely to be locally unfair, i.e. where the adversary faces the least difficulty in reconstructing the sensitive attribute. Numerical experiments demonstrate the effectiveness of our method: it achieves Pareto dominance with respect to local fairness and accuracy for a given global fairness level across three standard datasets, and also enhances fairness generalization under distribution shift.

Leveraging the models' outputs, specifically the logits, is a common approach to estimating the test accuracy of a pre-trained neural network on out-of-distribution (OOD) samples without requiring access to the corresponding ground truth labels. Despite their ease of implementation and computational efficiency, current logit-based methods are vulnerable to overconfidence issues, leading to prediction bias, especially under the natural shift. In this work, we first study the relationship between logits and generalization performance from the view of low-density separation assumption. Our findings motivate our proposed method MaNo which (1) applies a data-dependent normalization on the logits to reduce prediction bias, and (2) takes the L_p norm of the matrix of normalized logits as the estimation score. Our theoretical analysis highlights the connection between the provided score and the model's uncertainty. We conduct an extensive empirical study on common unsupervised accuracy estimation benchmarks and demonstrate that MaNo achieves state-of-the-art performance across various architectures in the presence of synthetic, natural, or subpopulation shifts.

Unsupervised domain translation (UDT) aims to find functions that convert samples from one domain (e.g., sketches) to another domain (e.g., photos) without changing the high-level semantic meaning (also referred to as ``content''). The translation functions are often sought by probability distribution matching of the transformed source domain and target domain. CycleGAN stands as arguably the most representative approach among this line of work. However, it was noticed in the literature that CycleGAN and variants could fail to identify the desired translation functions and produce content-misaligned translations. This limitation arises due to the presence of multiple translation functions -- referred to as ``measure-preserving automorphism" (MPA) -- in the solution space of the learning criteria. Despite awareness of such identifiability issues, solutions have remained elusive. This study delves into the core identifiability inquiry and introduces an MPA elimination theory. Our analysis shows that MPA is unlikely to exist, if multiple pairs of diverse cross-domain conditional distributions are matched by the learning function. Our theory leads to a UDT learner using distribution matching over auxiliary variable-induced subsets of the domains -- other than over the entire data domains as in the classical approaches. The proposed framework is the first to rigorously establish translation identifiability under reasonable UDT settings, to our best knowledge. Experiments corroborate with our theoretical claims.

Reinforcement learning with human feedback for aligning large language models (LLMs) trains a reward model typically using ranking loss with comparison pairs.However, the training procedure suffers from an inherent problem: the uncontrolled scaling of reward scores during reinforcement learning due to the lack of constraints while training the reward model.This paper proposes a Prior Constraints-based Reward Model (namely PCRM) training method to mitigate this problem. PCRM incorporates prior constraints, specifically, length ratio and cosine similarity between outputs of each comparison pair, during reward model training to regulate optimization magnitude and control score margins. We comprehensively evaluate PCRM by examining its rank correlation with human preferences and its effectiveness in aligning LLMs via RL. Experimental results demonstrate that PCRM significantly improves alignment performance by effectively constraining reward score scaling. As another bonus, our method is easily integrated into arbitrary rank-based alignment methods, such as direct preference optimization, and can yield consistent improvement.

We introduce Gradient Descent with Adaptive Momentum Scaling (Grams), a novel optimization algorithm that decouples the direction and magnitude of parameter updates in deep learning. Unlike traditional optimizers that directly integrate momentum into updates, Grams separates the update direction, derived from current gradients, from momentum, which is used solely for adaptive magnitude scaling. This approach enables Grams to achieve improved loss descent compared to state-of-the-art cautious and momentum-based optimizers. We establish a global convergence guarantee for Grams and validate its effectiveness through extensive empirical evaluations. The results demonstrate Grams' superior performance, including faster convergence and better generalization, compared to widely-used optimizers such as Adam, Lion, and their cautious variants. Our results highlight Grams' potential as a transformative approach for efficient optimization in large-scale machine learning.

Large Language Models are powerful tools for program synthesis and advanced auto-completion, but come with no guarantee that their output code is syntactically correct. This paper contributes an incremental parser that allows early rejection of syntactically incorrect code, as well as efficient detection of complete programs for fill-in-the-middle (FIM) tasks. We extend the Earley parsing algorithm to allow for left and right quotients of context-free grammars, and develop methods to handle quotienting of several context-sensitive features present in the grammars of many common programming languages. The result of these contributions is an efficient, general, and well-grounded method for left and right quotient parsing. To validate our theoretical contributions -- and the effectiveness of certain design decisions -- we evaluate our method on the particularly difficult case of FIM completion for Python 3, with syntax-correctness constraints. Our results demonstrate that constrained generation can significantly reduce the incidence of syntax errors in recommended code.

Modern language models can contain billions of parameters, raising the question of whether they can generalize beyond the training data or simply regurgitate their training corpora. We provide the first non-vacuous generalization bounds for pretrained large language models (LLMs), indicating that language models are capable of discovering regularities that generalize to unseen data. In particular, we derive a compression bound that is valid for the unbounded log-likelihood loss using prediction smoothing, and we extend the bound to handle subsampling, accelerating bound computation on massive datasets. To achieve the extreme level of compression required for non-vacuous generalization bounds, we devise SubLoRA, a low-dimensional non-linear parameterization. Using this approach, we find that larger models have better generalization bounds and are more compressible than smaller models.

Macro-AUC is the arithmetic mean of the class-wise AUCs in multi-label learning and is commonly used in practice. However, its theoretical understanding is far lacking. Toward solving it, we characterize the generalization properties of various learning algorithms based on the corresponding surrogate losses w.r.t. Macro-AUC. We theoretically identify a critical factor of the dataset affecting the generalization bounds: the label-wise class imbalance. Our results on the imbalance-aware error bounds show that the widely-used univariate loss-based algorithm is more sensitive to the label-wise class imbalance than the proposed pairwise and reweighted loss-based ones, which probably implies its worse performance. Moreover, empirical results on various datasets corroborate our theory findings. To establish it, technically, we propose a new (and more general) McDiarmid-type concentration inequality, which may be of independent interest.

There often is a dilemma between ease of optimization and robust out-of-distribution (OoD) generalization. For instance, many OoD methods rely on penalty terms whose optimization is challenging. They are either too strong to optimize reliably or too weak to achieve their goals. We propose to initialize the networks with a rich representation containing a palette of potentially useful features, ready to be used by even simple models. On the one hand, a rich representation provides a good initialization for the optimizer. On the other hand, it also provides an inductive bias that helps OoD generalization. Such a representation is constructed with the Rich Feature Construction (RFC) algorithm, also called the Bonsai algorithm, which consists of a succession of training episodes. During discovery episodes, we craft a multi-objective optimization criterion and its associated datasets in a manner that prevents the network from using the features constructed in the previous iterations. During synthesis episodes, we use knowledge distillation to force the network to simultaneously represent all the previously discovered features. Initializing the networks with Bonsai representations consistently helps six OoD methods achieve top performance on ColoredMNIST benchmark. The same technique substantially outperforms comparable results on the Wilds Camelyon17 task, eliminates the high result variance that plagues other methods, and makes hyperparameter tuning and model selection more reliable.

Objective: To improve performance of medical entity normalization across many languages, especially when fewer language resources are available compared to English. Materials and Methods: We introduce xMEN, a modular system for cross-lingual medical entity normalization, which performs well in both low- and high-resource scenarios. When synonyms in the target language are scarce for a given terminology, we leverage English aliases via cross-lingual candidate generation. For candidate ranking, we incorporate a trainable cross-encoder model if annotations for the target task are available. We also evaluate cross-encoders trained in a weakly supervised manner based on machine-translated datasets from a high resource domain. Our system is publicly available as an extensible Python toolkit. Results: xMEN improves the state-of-the-art performance across a wide range of multilingual benchmark datasets. Weakly supervised cross-encoders are effective when no training data is available for the target task. Through the compatibility of xMEN with the BigBIO framework, it can be easily used with existing and prospective datasets. Discussion: Our experiments show the importance of balancing the output of general-purpose candidate generators with subsequent trainable re-rankers, which we achieve through a rank regularization term in the loss function of the cross-encoder. However, error analysis reveals that multi-word expressions and other complex entities are still challenging. Conclusion: xMEN exhibits strong performance for medical entity normalization in multiple languages, even when no labeled data and few terminology aliases for the target language are available. Its configuration system and evaluation modules enable reproducible benchmarks. Models and code are available online at the following URL: https://github.com/hpi-dhc/xmen

This paper revisits datasets and evaluation criteria for Symbolic Regression, a task of expressing given data using mathematical equations, specifically focused on its potential for scientific discovery. Focused on a set of formulas used in the existing datasets based on Feynman Lectures on Physics, we recreate 120 datasets to discuss the performance of symbolic regression for scientific discovery (SRSD). For each of the 120 SRSD datasets, we carefully review the properties of the formula and its variables to design reasonably realistic sampling range of values so that our new SRSD datasets can be used for evaluating the potential of SRSD such as whether or not an SR method can (re)discover physical laws from such datasets. As an evaluation metric, we also propose to use normalized edit distances between a predicted equation and the ground-truth equation trees. While existing metrics are either binary or errors between the target values and an SR model's predicted values for a given input, normalized edit distances evaluate a sort of similarity between the ground-truth and predicted equation trees. We have conducted experiments on our new SRSD datasets using five state-of-the-art SR methods in SRBench and a simple baseline based on a recent Transformer architecture. The results show that we provide a more realistic performance evaluation and open up a new machine learning-based approach for scientific discovery. Our datasets and code repository are publicly available.

Scene graph generation (SGG) aims to predict graph-structured descriptions of input images, in the form of objects and relationships between them. This task is becoming increasingly useful for progress at the interface of vision and language. Here, it is important - yet challenging - to perform well on novel (zero-shot) or rare (few-shot) compositions of objects and relationships. In this paper, we identify two key issues that limit such generalization. Firstly, we show that the standard loss used in this task is unintentionally a function of scene graph density. This leads to the neglect of individual edges in large sparse graphs during training, even though these contain diverse few-shot examples that are important for generalization. Secondly, the frequency of relationships can create a strong bias in this task, such that a blind model predicting the most frequent relationship achieves good performance. Consequently, some state-of-the-art models exploit this bias to improve results. We show that such models can suffer the most in their ability to generalize to rare compositions, evaluating two different models on the Visual Genome dataset and its more recent, improved version, GQA. To address these issues, we introduce a density-normalized edge loss, which provides more than a two-fold improvement in certain generalization metrics. Compared to other works in this direction, our enhancements require only a few lines of code and no added computational cost. We also highlight the difficulty of accurately evaluating models using existing metrics, especially on zero/few shots, and introduce a novel weighted metric.

We introduce a boosting algorithm to pre-process data for fairness. Starting from an initial fair but inaccurate distribution, our approach shifts towards better data fitting while still ensuring a minimal fairness guarantee. To do so, it learns the sufficient statistics of an exponential family with boosting-compliant convergence. Importantly, we are able to theoretically prove that the learned distribution will have a representation rate and statistical rate data fairness guarantee. Unlike recent optimization based pre-processing methods, our approach can be easily adapted for continuous domain features. Furthermore, when the weak learners are specified to be decision trees, the sufficient statistics of the learned distribution can be examined to provide clues on sources of (un)fairness. Empirical results are present to display the quality of result on real-world data.

We introduce a novel neural network-based algorithm to compute optimal transport (OT) plans for general cost functionals. In contrast to common Euclidean costs, i.e., ell^1 or ell^2, such functionals provide more flexibility and allow using auxiliary information, such as class labels, to construct the required transport map. Existing methods for general costs are discrete and have limitations in practice, i.e. they do not provide an out-of-sample estimation. We address the challenge of designing a continuous OT approach for general costs that generalizes to new data points in high-dimensional spaces, such as images. Additionally, we provide the theoretical error analysis for our recovered transport plans. As an application, we construct a cost functional to map data distributions while preserving the class-wise structure.

Despite their widespread use, the mechanisms by which large language models (LLMs) represent and regulate uncertainty in next-token predictions remain largely unexplored. This study investigates two critical components believed to influence this uncertainty: the recently discovered entropy neurons and a new set of components that we term token frequency neurons. Entropy neurons are characterized by an unusually high weight norm and influence the final layer normalization (LayerNorm) scale to effectively scale down the logits. Our work shows that entropy neurons operate by writing onto an unembedding null space, allowing them to impact the residual stream norm with minimal direct effect on the logits themselves. We observe the presence of entropy neurons across a range of models, up to 7 billion parameters. On the other hand, token frequency neurons, which we discover and describe here for the first time, boost or suppress each token's logit proportionally to its log frequency, thereby shifting the output distribution towards or away from the unigram distribution. Finally, we present a detailed case study where entropy neurons actively manage confidence in the setting of induction, i.e. detecting and continuing repeated subsequences.

Current model quantization methods have shown their promising capability in reducing storage space and computation complexity. However, due to the diversity of quantization forms supported by different hardware, one limitation of existing solutions is that usually require repeated optimization for different scenarios. How to construct a model with flexible quantization forms has been less studied. In this paper, we explore a one-shot network quantization regime, named Elastic Quantization Neural Networks (EQ-Net), which aims to train a robust weight-sharing quantization supernet. First of all, we propose an elastic quantization space (including elastic bit-width, granularity, and symmetry) to adapt to various mainstream quantitative forms. Secondly, we propose the Weight Distribution Regularization Loss (WDR-Loss) and Group Progressive Guidance Loss (GPG-Loss) to bridge the inconsistency of the distribution for weights and output logits in the elastic quantization space gap. Lastly, we incorporate genetic algorithms and the proposed Conditional Quantization-Aware Accuracy Predictor (CQAP) as an estimator to quickly search mixed-precision quantized neural networks in supernet. Extensive experiments demonstrate that our EQ-Net is close to or even better than its static counterparts as well as state-of-the-art robust bit-width methods. Code can be available at https://github.com/xuke225/EQ-Net.git{https://github.com/xuke225/EQ-Net}.

Text generation is ubiquitous in many NLP tasks, from summarization, to dialogue and machine translation. The dominant parametric approach is based on locally normalized models which predict one word at a time. While these work remarkably well, they are plagued by exposure bias due to the greedy nature of the generation process. In this work, we investigate un-normalized energy-based models (EBMs) which operate not at the token but at the sequence level. In order to make training tractable, we first work in the residual of a pretrained locally normalized language model and second we train using noise contrastive estimation. Furthermore, since the EBM works at the sequence level, we can leverage pretrained bi-directional contextual representations, such as BERT and RoBERTa. Our experiments on two large language modeling datasets show that residual EBMs yield lower perplexity compared to locally normalized baselines. Moreover, generation via importance sampling is very efficient and of higher quality than the baseline models according to human evaluation.

Hyperspectral unmixing is one of the crucial steps for many hyperspectral applications. The problem of hyperspectral unmixing has proven to be a difficult task in unsupervised work settings where the endmembers and abundances are both unknown. What is more, this task becomes more challenging in the case that the spectral bands are degraded with noise. This paper presents a robust model for unsupervised hyperspectral unmixing. Specifically, our model is developed with the correntropy based metric where the non-negative constraints on both endmembers and abundances are imposed to keep physical significance. In addition, a sparsity prior is explicitly formulated to constrain the distribution of the abundances of each endmember. To solve our model, a half-quadratic optimization technique is developed to convert the original complex optimization problem into an iteratively re-weighted NMF with sparsity constraints. As a result, the optimization of our model can adaptively assign small weights to noisy bands and give more emphasis on noise-free bands. In addition, with sparsity constraints, our model can naturally generate sparse abundances. Experiments on synthetic and real data demonstrate the effectiveness of our model in comparison to the related state-of-the-art unmixing models.

We introduce a large-scale dataset of math word problems and an interpretable neural math problem solver that learns to map problems to operation programs. Due to annotation challenges, current datasets in this domain have been either relatively small in scale or did not offer precise operational annotations over diverse problem types. We introduce a new representation language to model precise operation programs corresponding to each math problem that aim to improve both the performance and the interpretability of the learned models. Using this representation language, our new dataset, MathQA, significantly enhances the AQuA dataset with fully-specified operational programs. We additionally introduce a neural sequence-to-program model enhanced with automatic problem categorization. Our experiments show improvements over competitive baselines in our MathQA as well as the AQuA dataset. The results are still significantly lower than human performance indicating that the dataset poses new challenges for future research. Our dataset is available at: https://math-qa.github.io/math-QA/

Invariance learning algorithms that conditionally filter out domain-specific random variables as distractors, do so based only on the data semantics, and not the target domain under evaluation. We show that a provably optimal and sample-efficient way of learning conditional invariances is by relaxing the invariance criterion to be non-commutatively directed towards the target domain. Under domain asymmetry, i.e., when the target domain contains semantically relevant information absent in the source, the risk of the encoder varphi^* that is optimal on average across domains is strictly lower-bounded by the risk of the target-specific optimal encoder Phi^*_tau. We prove that non-commutativity steers the optimization towards Phi^*_tau instead of varphi^*, bringing the H-divergence between domains down to zero, leading to a stricter bound on the target risk. Both our theory and experiments demonstrate that non-commutative invariance (NCI) can leverage source domain samples to meet the sample complexity needs of learning Phi^*_tau, surpassing SOTA invariance learning algorithms for domain adaptation, at times by over 2%, approaching the performance of an oracle. Implementation is available at https://github.com/abhrac/nci.

This work studies the combinatorial optimization problem of finding an optimal core tensor shape, also called multilinear rank, for a size-constrained Tucker decomposition. We give an algorithm with provable approximation guarantees for its reconstruction error via connections to higher-order singular values. Specifically, we introduce a novel Tucker packing problem, which we prove is NP-hard, and give a polynomial-time approximation scheme based on a reduction to the 2-dimensional knapsack problem with a matroid constraint. We also generalize our techniques to tree tensor network decompositions. We implement our algorithm using an integer programming solver, and show that its solution quality is competitive with (and sometimes better than) the greedy algorithm that uses the true Tucker decomposition loss at each step, while also running up to 1000x faster.

We study the task of agnostically learning halfspaces under the Gaussian distribution. Specifically, given labeled examples (x,y) from an unknown distribution on R^n times { pm 1}, whose marginal distribution on x is the standard Gaussian and the labels y can be arbitrary, the goal is to output a hypothesis with 0-1 loss OPT+epsilon, where OPT is the 0-1 loss of the best-fitting halfspace. We prove a near-optimal computational hardness result for this task, under the widely believed sub-exponential time hardness of the Learning with Errors (LWE) problem. Prior hardness results are either qualitatively suboptimal or apply to restricted families of algorithms. Our techniques extend to yield near-optimal lower bounds for related problems, including ReLU regression.

Mixture of experts (MoE) has become the standard for constructing production-level large language models (LLMs) due to its promise to boost model capacity without causing significant overheads. Nevertheless, existing MoE methods usually enforce a constant top-k routing for all tokens, which is arguably restrictive because various tokens (e.g., "<EOS>" vs. "apple") may require various numbers of experts for feature abstraction. Lifting such a constraint can help make the most of limited resources and unleash the potential of the model for downstream tasks. In this sense, we introduce AdaMoE to realize token-adaptive routing for MoE, where different tokens are permitted to select a various number of experts. AdaMoE makes minimal modifications to the vanilla MoE with top-k routing -- it simply introduces a fixed number of null experts, which do not consume any FLOPs, to the expert set and increases the value of k. AdaMoE does not force each token to occupy a fixed number of null experts but ensures the average usage of the null experts with a load-balancing loss, leading to an adaptive number of null/true experts used by each token. AdaMoE exhibits a strong resemblance to MoEs with expert choice routing while allowing for trivial auto-regressive modeling. AdaMoE is easy to implement and can be effectively applied to pre-trained (MoE-)LLMs. Extensive studies show that AdaMoE can reduce average expert load (FLOPs) while achieving superior performance. For example, on the ARC-C dataset, applying our method to fine-tuning Mixtral-8x7B can reduce FLOPs by 14.5% while increasing accuracy by 1.69%.

We propose (G)I-DLE, a new approach to constrained decoding that leverages KL divergence minimization to preserve the intrinsic conditional probability distribution of autoregressive language models while excluding undesirable tokens. Unlike conventional methods that naively set banned tokens' logits to -infty, which can distort the conversion from raw logits to posterior probabilities and increase output variance, (G)I-DLE re-normalizes the allowed token probabilities to minimize such distortion. We validate our method on the K2-Eval dataset, specifically designed to assess Korean language fluency, logical reasoning, and cultural appropriateness. Experimental results on Qwen2.5 models (ranging from 1.5B to 14B) demonstrate that G-IDLE not only boosts mean evaluation scores but also substantially reduces the variance of output quality.

Existing research on instruction following largely focuses on tasks with simple instructions and short responses. In this work, we explore multi-constraint instruction following for generating long-form text. We create Suri, a dataset with 20K human-written long-form texts paired with LLM-generated backtranslated instructions that contain multiple complex constraints. Because of prohibitive challenges associated with collecting human preference judgments on long-form texts, preference-tuning algorithms such as DPO are infeasible in our setting; thus, we propose Instructional ORPO (I-ORPO), an alignment method based on the ORPO algorithm. Instead of receiving negative feedback from dispreferred responses, I-ORPO obtains negative feedback from synthetically corrupted instructions generated by an LLM. Using Suri, we perform supervised and I-ORPO fine-tuning on Mistral-7b-Instruct-v0.2. The resulting models, Suri-SFT and Suri-I-ORPO, generate significantly longer texts (~5K tokens) than base models without significant quality deterioration. Our human evaluation shows that while both SFT and I-ORPO models satisfy most constraints, Suri-I-ORPO generations are generally preferred for their coherent and informative incorporation of the constraints. We release our code at https://github.com/chtmp223/suri.

Learning the tail behavior of a distribution is a notoriously difficult problem. By definition, the number of samples from the tail is small, and deep generative models, such as normalizing flows, tend to concentrate on learning the body of the distribution. In this paper, we focus on improving the ability of normalizing flows to correctly capture the tail behavior and, thus, form more accurate models. We prove that the marginal tailedness of an autoregressive flow can be controlled via the tailedness of the marginals of its base distribution. This theoretical insight leads us to a novel type of flows based on flexible base distributions and data-driven linear layers. An empirical analysis shows that the proposed method improves on the accuracy -- especially on the tails of the distribution -- and is able to generate heavy-tailed data. We demonstrate its application on a weather and climate example, in which capturing the tail behavior is essential.

Robust and effective scaling of models from small to large width typically requires the precise adjustment of many algorithmic and architectural details, such as parameterization and optimizer choices. In this work, we propose a new perspective on parameterization by investigating a key assumption in prior work about the alignment between parameters and data and derive new theoretical results under weaker assumptions and a broader set of optimizers. Our extensive empirical investigation includes tens of thousands of models trained with all combinations of three optimizers, four parameterizations, several alignment assumptions, more than a dozen learning rates, and fourteen model sizes up to 26.8B parameters. We find that the best learning rate scaling prescription would often have been excluded by the assumptions in prior work. Our results show that all parameterizations, not just maximal update parameterization (muP), can achieve hyperparameter transfer; moreover, our novel per-layer learning rate prescription for standard parameterization outperforms muP. Finally, we demonstrate that an overlooked aspect of parameterization, the epsilon parameter in Adam, must be scaled correctly to avoid gradient underflow and propose Adam-atan2, a new numerically stable, scale-invariant version of Adam that eliminates the epsilon hyperparameter entirely.

The Maximal Update Parametrization (muP) aims to make the optimal hyperparameters (HPs) of a model independent of its size, allowing them to be swept using a cheap proxy model rather than the full-size target model. We present a new scheme, u-muP, which improves upon muP by combining it with Unit Scaling, a method for designing models that makes them easy to train in low-precision. The two techniques have a natural affinity: muP ensures that the scale of activations is independent of model size, and Unit Scaling ensures that activations, weights and gradients begin training with a scale of one. This synthesis opens the door to a simpler scheme, whose default values are near-optimal. This in turn facilitates a more efficient sweeping strategy, with u-muP models reaching a lower loss than comparable muP models and working out-of-the-box in FP8.

Layer normalization (LayerNorm) has been successfully applied to various deep neural networks to help stabilize training and boost model convergence because of its capability in handling re-centering and re-scaling of both inputs and weight matrix. However, the computational overhead introduced by LayerNorm makes these improvements expensive and significantly slows the underlying network, e.g. RNN in particular. In this paper, we hypothesize that re-centering invariance in LayerNorm is dispensable and propose root mean square layer normalization, or RMSNorm. RMSNorm regularizes the summed inputs to a neuron in one layer according to root mean square (RMS), giving the model re-scaling invariance property and implicit learning rate adaptation ability. RMSNorm is computationally simpler and thus more efficient than LayerNorm. We also present partial RMSNorm, or pRMSNorm where the RMS is estimated from p% of the summed inputs without breaking the above properties. Extensive experiments on several tasks using diverse network architectures show that RMSNorm achieves comparable performance against LayerNorm but reduces the running time by 7%~64% on different models. Source code is available at https://github.com/bzhangGo/rmsnorm.

In this paper, we aim to align large language models with the ever-changing, complex, and diverse human values (e.g., social norms) across time and locations. This presents a challenge to existing alignment techniques, such as supervised fine-tuning, which internalize values within model parameters. To overcome this, we propose an On-the-fly Preference Optimization (OPO) method, which is a real-time alignment that works in a streaming way. It employs an external memory to store established rules for alignment, which can constrain LLMs' behaviors without further training, allowing for convenient updates and customization of human values. We also introduce a scalable evaluation to assess the proposed method more effectively. Experimental results on both human-annotated and auto-generated questions from legal and moral domains indicate the effectiveness of the proposed OPO method. Our code and data are released at https://github.com/GAIR-NLP/OPO.