Daily Papers

The soft-thinking paradigm for Large Language Model (LLM) reasoning can outperform the conventional discrete-token Chain-of-Thought (CoT) reasoning in some scenarios, underscoring its research and application value. However, while the discrete-token CoT reasoning pattern can be reinforced through policy optimization algorithms such as group relative policy optimization (GRPO), extending the soft-thinking pattern with Reinforcement Learning (RL) remains challenging. This difficulty stems from the complexities of injecting stochasticity into soft-thinking tokens and updating soft-thinking policies accordingly. As a result, previous attempts to combine soft-thinking with GRPO typically underperform their discrete-token GRPO counterparts. To fully unlock the potential of soft-thinking, this paper presents a novel policy optimization algorithm, SofT-GRPO, to reinforce LLMs under the soft-thinking reasoning pattern. SofT-GRPO injects the Gumbel noise into logits, employs the Gumbel-Softmax technique to avoid soft-thinking tokens outside the pre-trained embedding space, and leverages the reparameterization trick in policy gradient. We conduct experiments across base LLMs ranging from 1.5B to 7B parameters, and results demonstrate that SofT-GRPO enables soft-thinking LLMs to slightly outperform discrete-token GRPO on Pass@1 (+0.13% on average accuracy), while exhibiting a substantial uplift on Pass@32 (+2.19% on average accuracy). Codes and weights are available on https://github.com/zz1358m/SofT-GRPO-master

This paper proposes a novel Differentiable Reward Optimization (DiffRO) method aimed at enhancing the performance of neural codec language models based text-to-speech (TTS) systems. In contrast to conventional reinforcement learning from human feedback (RLHF) approaches applied to TTS, DiffRO directly compute the rewards based on neural codec tokens, rather than relying on synthesized audio. Furthermore, we employ the Gumbel-Softmax technique to render the reward function differentiable, thereby streamlining the RLHF training process. Additionally, we introduce a multi-task reward (MTR) model which can provide feedback from different perspectives and find that it can augment the system's capability to follow instructions effectively.Experimental results indicate that DiffRO significantly improves the pronunciation accuracy of the TTS system, achieving state-of-the-art (SOTA) WER results on the seed-tts-eval benchmark. Moreover, with the integration of the MTR model, we demonstrate the ability to control emotional and quality attributes in a zero-shot manner.

Large Language Models (LLMs) are susceptible to generating harmful content when prompted with carefully crafted inputs, a vulnerability known as LLM jailbreaking. As LLMs become more powerful, studying jailbreak methods is critical to enhancing security and aligning models with human values. Traditionally, jailbreak techniques have relied on suffix addition or prompt templates, but these methods suffer from limited attack diversity. This paper introduces DiffusionAttacker, an end-to-end generative approach for jailbreak rewriting inspired by diffusion models. Our method employs a sequence-to-sequence (seq2seq) text diffusion model as a generator, conditioning on the original prompt and guiding the denoising process with a novel attack loss. Unlike previous approaches that use autoregressive LLMs to generate jailbreak prompts, which limit the modification of already generated tokens and restrict the rewriting space, DiffusionAttacker utilizes a seq2seq diffusion model, allowing more flexible token modifications. This approach preserves the semantic content of the original prompt while producing harmful content. Additionally, we leverage the Gumbel-Softmax technique to make the sampling process from the diffusion model's output distribution differentiable, eliminating the need for iterative token search. Extensive experiments on Advbench and Harmbench demonstrate that DiffusionAttacker outperforms previous methods across various evaluation metrics, including attack success rate (ASR), fluency, and diversity.

The COVID-19 pandemic has spread globally for several months. Because its transmissibility and high pathogenicity seriously threaten people's lives, it is crucial to accurately and quickly detect COVID-19 infection. Many recent studies have shown that deep learning (DL) based solutions can help detect COVID-19 based on chest CT scans. However, most existing work focuses on 2D datasets, which may result in low quality models as the real CT scans are 3D images. Besides, the reported results span a broad spectrum on different datasets with a relatively unfair comparison. In this paper, we first use three state-of-the-art 3D models (ResNet3D101, DenseNet3D121, and MC3\_18) to establish the baseline performance on the three publicly available chest CT scan datasets. Then we propose a differentiable neural architecture search (DNAS) framework to automatically search for the 3D DL models for 3D chest CT scans classification with the Gumbel Softmax technique to improve the searching efficiency. We further exploit the Class Activation Mapping (CAM) technique on our models to provide the interpretability of the results. The experimental results show that our automatically searched models (CovidNet3D) outperform the baseline human-designed models on the three datasets with tens of times smaller model size and higher accuracy. Furthermore, the results also verify that CAM can be well applied in CovidNet3D for COVID-19 datasets to provide interpretability for medical diagnosis.

Large and performant neural networks are often overparameterized and can be drastically reduced in size and complexity thanks to pruning. Pruning is a group of methods, which seeks to remove redundant or unnecessary weights or groups of weights in a network. These techniques allow the creation of lightweight networks, which are particularly critical in embedded or mobile applications. In this paper, we devise an alternative pruning method that allows extracting effective subnetworks from larger untrained ones. Our method is stochastic and extracts subnetworks by exploring different topologies which are sampled using Gumbel Softmax. The latter is also used to train probability distributions which measure the relevance of weights in the sampled topologies. The resulting subnetworks are further enhanced using a highly efficient rescaling mechanism that reduces training time and improves performance. Extensive experiments conducted on CIFAR show the outperformance of our subnetwork extraction method against the related work.

Training deep generative models like Variational Autoencoders (VAEs) is often hindered by the need to backpropagate gradients through the stochastic sampling of their latent variables, a process that inherently introduces estimation variance, which can slow convergence and degrade performance. In this paper, we propose a new perspective that sidesteps this problem, which we call Silent Gradients. Instead of improving stochastic estimators, we leverage specific decoder architectures to analytically compute the expected ELBO, yielding a gradient with zero variance. We first provide a theoretical foundation for this method and demonstrate its superiority over existing estimators in a controlled setting with a linear decoder. To generalize our approach for practical use with complex, expressive decoders, we introduce a novel training dynamic that uses the exact, zero-variance gradient to guide the early stages of encoder training before annealing to a standard stochastic estimator. Our experiments show that this technique consistently improves the performance of established baselines, including reparameterization, Gumbel-Softmax, and REINFORCE, across multiple datasets. This work opens a new direction for training generative models by combining the stability of analytical computation with the expressiveness of deep, nonlinear architecture.

Human cognition naturally engages with abstract and fluid concepts, whereas existing reasoning models often rely on generating discrete tokens, potentially constraining their expressive capabilities. Recent advancements aim to address this limitation by enabling large language models (LLMs) to generate soft, abstract tokens, thus facilitating reasoning within a continuous concept space. This paper explores the `Soft Thinking' capabilities of various LLMs by examining the models' internal behavior using a suite of probing techniques. Contrary to the common belief that Soft Thinking enables the simultaneous exploration of diverse reasoning paths, our findings reveal that LLMs predominantly rely on the most influential component of the soft inputs during subsequent decoding steps. This reliance hinders the exploration of different reasoning paths and reduces vanilla Soft Thinking to a form of greedy decoding, obscuring the advantage of transmitting more information through Soft Tokens. To tackle this issue, we explore sampling strategies to introduce randomness, employing methods such as Dirichlet resampling and the Gumbel-Softmax trick. Our experiments demonstrate that incorporating randomness can alleviate the limitations of vanilla approaches and unleash the potential of Soft Thinking. Notably, the Gumbel-Softmax trick provides adequate randomness with controlled smoothness, resulting in superior performance across eight reasoning benchmarks.

Categorical variables are a natural choice for representing discrete structure in the world. However, stochastic neural networks rarely use categorical latent variables due to the inability to backpropagate through samples. In this work, we present an efficient gradient estimator that replaces the non-differentiable sample from a categorical distribution with a differentiable sample from a novel Gumbel-Softmax distribution. This distribution has the essential property that it can be smoothly annealed into a categorical distribution. We show that our Gumbel-Softmax estimator outperforms state-of-the-art gradient estimators on structured output prediction and unsupervised generative modeling tasks with categorical latent variables, and enables large speedups on semi-supervised classification.

Major advancements have been made in the field of object detection and segmentation recently. However, when it comes to rare categories, the state-of-the-art methods fail to detect them, resulting in a significant performance gap between rare and frequent categories. In this paper, we identify that Sigmoid or Softmax functions used in deep detectors are a major reason for low performance and are sub-optimal for long-tailed detection and segmentation. To address this, we develop a Gumbel Optimized Loss (GOL), for long-tailed detection and segmentation. It aligns with the Gumbel distribution of rare classes in imbalanced datasets, considering the fact that most classes in long-tailed detection have low expected probability. The proposed GOL significantly outperforms the best state-of-the-art method by 1.1% on AP , and boosts the overall segmentation by 9.0% and detection by 8.0%, particularly improving detection of rare classes by 20.3%, compared to Mask-RCNN, on LVIS dataset. Code available at: https://github.com/kostas1515/GOL

In recent years, significant efforts have been directed toward adapting modern neural network architectures for tabular data. However, despite their larger number of parameters and longer training and inference times, these models often fail to consistently outperform vanilla multilayer perceptron (MLP) neural networks. Moreover, MLP-based ensembles have recently demonstrated superior performance and efficiency compared to advanced deep learning methods. Therefore, rather than focusing on building deeper and more complex deep learning models, we propose investigating whether MLP neural networks can be replaced with more efficient architectures without sacrificing performance. In this paper, we first introduce GG MoE, a mixture-of-experts (MoE) model with a Gumbel-Softmax gating function. We then demonstrate that GG MoE with an embedding layer achieves the highest performance across 38 datasets compared to standard MoE and MLP models. Finally, we show that both MoE and GG MoE utilize significantly fewer parameters than MLPs, making them a promising alternative for scaling and ensemble methods.

SoftMax is a ubiquitous ingredient of modern machine learning algorithms. It maps an input vector onto a probability simplex and reweights the input by concentrating the probability mass at large entries. Yet, as a smooth approximation to the Argmax function, a significant amount of probability mass is distributed to other, residual entries, leading to poor interpretability and noise. Although sparsity can be achieved by a family of SoftMax variants, they often require an alternative loss function and do not preserve multi-modality. We show that this trade-off between multi-modality and sparsity limits the expressivity of SoftMax as well as its variants. We provide a solution to this tension between objectives by proposing a piece-wise differentiable function, termed MultiMax, which adaptively modulates the output distribution according to input entry range. Through comprehensive analysis and evaluation, we show that MultiMax successfully produces a distribution that supresses irrelevant entries while preserving multimodality, with benefits in image classification, language modeling and machine translation. The code is available at https://github.com/ZhouYuxuanYX/MultiMax.

In continual learning, many classifiers use softmax function to learn confidence. However, numerous studies have pointed out its inability to accurately determine confidence distributions for outliers, often referred to as epistemic uncertainty. This inherent limitation also curtails the accurate decisions for selecting what to forget and keep in previously trained confidence distributions over continual learning process. To address the issue, we revisit the effects of masking softmax function. While this method is both simple and prevalent in literature, its implication for retaining confidence distribution during continual learning, also known as stability, has been under-investigated. In this paper, we revisit the impact of softmax masking, and introduce a methodology to utilize its confidence preservation effects. In class- and task-incremental learning benchmarks with and without memory replay, our approach significantly increases stability while maintaining sufficiently large plasticity. In the end, our methodology shows better overall performance than state-of-the-art methods, particularly in the use with zero or small memory. This lays a simple and effective foundation of strongly stable replay-based continual learning.

The softmax function is widely used in artificial neural networks for the multiclass classification problems, where the softmax transformation enforces the output to be positive and sum to one, and the corresponding loss function allows to use maximum likelihood principle to optimize the model. However, softmax leaves a large margin for loss function to conduct optimizing operation when it comes to high-dimensional classification, which results in low-performance to some extent. In this paper, we provide an empirical study on a simple and concise softmax variant, namely sparse-softmax, to alleviate the problem that occurred in traditional softmax in terms of high-dimensional classification problems. We evaluate our approach in several interdisciplinary tasks, the experimental results show that sparse-softmax is simpler, faster, and produces better results than the baseline models.

Language models (LMs) are often used as zero-shot or few-shot classifiers by scoring label words, but they remain fragile to adversarial prompts. Prior work typically optimizes task- or model-specific triggers, making results difficult to compare and limiting transferability. We study universal adversarial suffixes: short token sequences (4-10 tokens) that, when appended to any input, broadly reduce accuracy across tasks and models. Our approach learns the suffix in a differentiable "soft" form using Gumbel-Softmax relaxation and then discretizes it for inference. Training maximizes calibrated cross-entropy on the label region while masking gold tokens to prevent trivial leakage, with entropy regularization to avoid collapse. A single suffix trained on one model transfers effectively to others, consistently lowering both accuracy and calibrated confidence. Experiments on sentiment analysis, natural language inference, paraphrase detection, commonsense QA, and physical reasoning with Qwen2-1.5B, Phi-1.5, and TinyLlama-1.1B demonstrate consistent attack effectiveness and transfer across tasks and model families.

We characterize the statistical efficiency of knowledge transfer through n samples from a teacher to a probabilistic student classifier with input space mathcal S over labels mathcal A. We show that privileged information at three progressive levels accelerates the transfer. At the first level, only samples with hard labels are known, via which the maximum likelihood estimator attains the minimax rate {|{mathcal S||{mathcal A}|}/{n}}. The second level has the teacher probabilities of sampled labels available in addition, which turns out to boost the convergence rate lower bound to {{|{mathcal S}||{mathcal A}|}/{n}}. However, under this second data acquisition protocol, minimizing a naive adaptation of the cross-entropy loss results in an asymptotically biased student. We overcome this limitation and achieve the fundamental limit by using a novel empirical variant of the squared error logit loss. The third level further equips the student with the soft labels (complete logits) on {mathcal A} given every sampled input, thereby provably enables the student to enjoy a rate {|{mathcal S}|}/{n} free of |{mathcal A}|. We find any Kullback-Leibler divergence minimizer to be optimal in the last case. Numerical simulations distinguish the four learners and corroborate our theory.

Detecting test samples drawn sufficiently far away from the training distribution statistically or adversarially is a fundamental requirement for deploying a good classifier in many real-world machine learning applications. However, deep neural networks with the softmax classifier are known to produce highly overconfident posterior distributions even for such abnormal samples. In this paper, we propose a simple yet effective method for detecting any abnormal samples, which is applicable to any pre-trained softmax neural classifier. We obtain the class conditional Gaussian distributions with respect to (low- and upper-level) features of the deep models under Gaussian discriminant analysis, which result in a confidence score based on the Mahalanobis distance. While most prior methods have been evaluated for detecting either out-of-distribution or adversarial samples, but not both, the proposed method achieves the state-of-the-art performances for both cases in our experiments. Moreover, we found that our proposed method is more robust in harsh cases, e.g., when the training dataset has noisy labels or small number of samples. Finally, we show that the proposed method enjoys broader usage by applying it to class-incremental learning: whenever out-of-distribution samples are detected, our classification rule can incorporate new classes well without further training deep models.

The softmax (also called softargmax) function is widely used in machine learning models to normalize real-valued scores into a probability distribution. To avoid floating-point overflow, the softmax function is conventionally implemented in three passes: the first pass to compute the normalization constant, and two other passes to compute outputs from normalized inputs. We analyze two variants of the Three-Pass algorithm and demonstrate that in a well-optimized implementation on HPC-class processors performance of all three passes is limited by memory bandwidth. We then present a novel algorithm for softmax computation in just two passes. The proposed Two-Pass algorithm avoids both numerical overflow and the extra normalization pass by employing an exotic representation for intermediate values, where each value is represented as a pair of floating-point numbers: one representing the "mantissa" and another representing the "exponent". Performance evaluation demonstrates that on out-of-cache inputs on an Intel Skylake-X processor the new Two-Pass algorithm outperforms the traditional Three-Pass algorithm by up to 28% in AVX512 implementation, and by up to 18% in AVX2 implementation. The proposed Two-Pass algorithm also outperforms the traditional Three-Pass algorithm on Intel Broadwell and AMD Zen 2 processors. To foster reproducibility, we released an open-source implementation of the new Two-Pass Softmax algorithm and other experiments in this paper as a part of XNNPACK library at GitHub.com/google/XNNPACK.

Metric learning aims to learn distances from the data, which enhances the performance of similarity-based algorithms. An author style detection task is a metric learning problem, where learning style features with small intra-class variations and larger inter-class differences is of great importance to achieve better performance. Recently, metric learning based on softmax loss has been used successfully for style detection. While softmax loss can produce separable representations, its discriminative power is relatively poor. In this work, we propose NBC-Softmax, a contrastive loss based clustering technique for softmax loss, which is more intuitive and able to achieve superior performance. Our technique meets the criterion for larger number of samples, thus achieving block contrastiveness, which is proven to outperform pair-wise losses. It uses mini-batch sampling effectively and is scalable. Experiments on 4 darkweb social forums, with NBCSAuthor that uses the proposed NBC-Softmax for author and sybil detection, shows that our negative block contrastive approach constantly outperforms state-of-the-art methods using the same network architecture. Our code is publicly available at : https://github.com/gayanku/NBC-Softmax

Optimization analyses for cross-entropy training rely on local Taylor models of the loss to predict whether a proposed step will decrease the objective. These surrogates are reliable only inside the Taylor convergence radius of the true loss along the update direction. That radius is set not by real-line curvature alone but by the nearest complex singularity. For cross-entropy, the softmax partition function F=sum_j exp(z_j) has complex zeros -- ``ghosts of softmax'' -- that induce logarithmic singularities in the loss and cap this radius. To make this geometry usable, we derive closed-form expressions under logit linearization along the proposed update direction. In the binary case, the exact radius is ρ^*=δ^2+ π^2/Δ_a. In the multiclass case, we obtain the lower bound ρ_a=π/Δ_a, where Δ_a=max_k a_k-min_k a_k is the spread of directional logit derivatives a_k=nabla z_kcdot v. This bound costs one Jacobian-vector product and reveals what makes a step fragile: samples that are both near a decision flip and highly sensitive to the proposed direction tighten the radius. The normalized step size r=τ/ρ_a separates safe from dangerous updates. Across six tested architectures and multiple step directions, no model fails for r<1, yet collapse appears once rge 1. Temperature scaling confirms the mechanism: normalizing by ρ_a shrinks the onset-threshold spread from standard deviation 0.992 to 0.164. A controller that enforces τleρ_a survives learning-rate spikes up to 10{,} 000times in our tests, where gradient clipping still collapses. Together, these results identify a geometric constraint on cross-entropy optimization that operates through Taylor convergence rather than Hessian curvature.

Softmax Loss (SL) is widely applied in recommender systems (RS) and has demonstrated effectiveness. This work analyzes SL from a pairwise perspective, revealing two significant limitations: 1) the relationship between SL and conventional ranking metrics like DCG is not sufficiently tight; 2) SL is highly sensitive to false negative instances. Our analysis indicates that these limitations are primarily due to the use of the exponential function. To address these issues, this work extends SL to a new family of loss functions, termed Pairwise Softmax Loss (PSL), which replaces the exponential function in SL with other appropriate activation functions. While the revision is minimal, we highlight three merits of PSL: 1) it serves as a tighter surrogate for DCG with suitable activation functions; 2) it better balances data contributions; and 3) it acts as a specific BPR loss enhanced by Distributionally Robust Optimization (DRO). We further validate the effectiveness and robustness of PSL through empirical experiments. The code is available at https://github.com/Tiny-Snow/IR-Benchmark.

Understanding the parameter estimation of softmax gating Gaussian mixture of experts has remained a long-standing open problem in the literature. It is mainly due to three fundamental theoretical challenges associated with the softmax gating function: (i) the identifiability only up to the translation of parameters; (ii) the intrinsic interaction via partial differential equations between the softmax gating and the expert functions in the Gaussian density; (iii) the complex dependence between the numerator and denominator of the conditional density of softmax gating Gaussian mixture of experts. We resolve these challenges by proposing novel Voronoi loss functions among parameters and establishing the convergence rates of maximum likelihood estimator (MLE) for solving parameter estimation in these models. When the true number of experts is unknown and over-specified, our findings show a connection between the convergence rate of the MLE and a solvability problem of a system of polynomial equations.

Non-maximum suppression is an integral part of the object detection pipeline. First, it sorts all detection boxes on the basis of their scores. The detection box M with the maximum score is selected and all other detection boxes with a significant overlap (using a pre-defined threshold) with M are suppressed. This process is recursively applied on the remaining boxes. As per the design of the algorithm, if an object lies within the predefined overlap threshold, it leads to a miss. To this end, we propose Soft-NMS, an algorithm which decays the detection scores of all other objects as a continuous function of their overlap with M. Hence, no object is eliminated in this process. Soft-NMS obtains consistent improvements for the coco-style mAP metric on standard datasets like PASCAL VOC 2007 (1.7% for both R-FCN and Faster-RCNN) and MS-COCO (1.3% for R-FCN and 1.1% for Faster-RCNN) by just changing the NMS algorithm without any additional hyper-parameters. Using Deformable-RFCN, Soft-NMS improves state-of-the-art in object detection from 39.8% to 40.9% with a single model. Further, the computational complexity of Soft-NMS is the same as traditional NMS and hence it can be efficiently implemented. Since Soft-NMS does not require any extra training and is simple to implement, it can be easily integrated into any object detection pipeline. Code for Soft-NMS is publicly available on GitHub (http://bit.ly/2nJLNMu).

Grokking, the sudden generalization that occurs after prolonged overfitting, is a surprising phenomenon challenging our understanding of deep learning. Although significant progress has been made in understanding grokking, the reasons behind the delayed generalization and its dependence on regularization remain unclear. In this work, we argue that without regularization, grokking tasks push models to the edge of numerical stability, introducing floating point errors in the Softmax function, which we refer to as Softmax Collapse (SC). We demonstrate that SC prevents grokking and that mitigating SC enables grokking without regularization. Investigating the root cause of SC, we find that beyond the point of overfitting, the gradients strongly align with what we call the na\"ive loss minimization (NLM) direction. This component of the gradient does not alter the model's predictions but decreases the loss by scaling the logits, typically by scaling the weights along their current direction. We show that this scaling of the logits explains the delay in generalization characteristic of grokking and eventually leads to SC, halting further learning. To validate our hypotheses, we introduce two key contributions that address the challenges in grokking tasks: StableMax, a new activation function that prevents SC and enables grokking without regularization, and perpGrad, a training algorithm that promotes quick generalization in grokking tasks by preventing NLM altogether. These contributions provide new insights into grokking, elucidating its delayed generalization, reliance on regularization, and the effectiveness of existing grokking-inducing methods. Code for this paper is available at https://github.com/LucasPrietoAl/grokking-at-the-edge-of-numerical-stability.

We propose Equiangular Basis Vectors (EBVs) for classification tasks. In deep neural networks, models usually end with a k-way fully connected layer with softmax to handle different classification tasks. The learning objective of these methods can be summarized as mapping the learned feature representations to the samples' label space. While in metric learning approaches, the main objective is to learn a transformation function that maps training data points from the original space to a new space where similar points are closer while dissimilar points become farther apart. Different from previous methods, our EBVs generate normalized vector embeddings as "predefined classifiers" which are required to not only be with the equal status between each other, but also be as orthogonal as possible. By minimizing the spherical distance of the embedding of an input between its categorical EBV in training, the predictions can be obtained by identifying the categorical EBV with the smallest distance during inference. Various experiments on the ImageNet-1K dataset and other downstream tasks demonstrate that our method outperforms the general fully connected classifier while it does not introduce huge additional computation compared with classical metric learning methods. Our EBVs won the first place in the 2022 DIGIX Global AI Challenge, and our code is open-source and available at https://github.com/NJUST-VIPGroup/Equiangular-Basis-Vectors.

The Softmax function is ubiquitous in machine learning, multiple previous works suggested faster alternatives for it. In this paper we propose a way to compute classical Softmax with fewer memory accesses and hypothesize that this reduction in memory accesses should improve Softmax performance on actual hardware. The benchmarks confirm this hypothesis: Softmax accelerates by up to 1.3x and Softmax+TopK combined and fused by up to 5x.

Convolutional neural networks (CNNs) are similar to "ordinary" neural networks in the sense that they are made up of hidden layers consisting of neurons with "learnable" parameters. These neurons receive inputs, performs a dot product, and then follows it with a non-linearity. The whole network expresses the mapping between raw image pixels and their class scores. Conventionally, the Softmax function is the classifier used at the last layer of this network. However, there have been studies (Alalshekmubarak and Smith, 2013; Agarap, 2017; Tang, 2013) conducted to challenge this norm. The cited studies introduce the usage of linear support vector machine (SVM) in an artificial neural network architecture. This project is yet another take on the subject, and is inspired by (Tang, 2013). Empirical data has shown that the CNN-SVM model was able to achieve a test accuracy of ~99.04% using the MNIST dataset (LeCun, Cortes, and Burges, 2010). On the other hand, the CNN-Softmax was able to achieve a test accuracy of ~99.23% using the same dataset. Both models were also tested on the recently-published Fashion-MNIST dataset (Xiao, Rasul, and Vollgraf, 2017), which is suppose to be a more difficult image classification dataset than MNIST (Zalandoresearch, 2017). This proved to be the case as CNN-SVM reached a test accuracy of ~90.72%, while the CNN-Softmax reached a test accuracy of ~91.86%. The said results may be improved if data preprocessing techniques were employed on the datasets, and if the base CNN model was a relatively more sophisticated than the one used in this study.

Vision encoders typically generate a large number of visual tokens, providing information-rich representations but significantly increasing computational demands. This raises the question of whether all generated tokens are equally valuable or if some of them can be discarded to reduce computational costs without compromising quality. In this paper, we introduce a new method for determining feature utility based on the idea that less valuable features can be reconstructed from more valuable ones. We implement this concept by integrating an autoencoder with a Gumbel-Softmax selection mechanism, that allows identifying and retaining only the most informative visual tokens. To validate our approach, we compared the performance of the LLaVA-NeXT model, using features selected by our method with randomly selected features. We found that on OCR-based tasks, more than 50% of the visual context can be removed with minimal performance loss, whereas randomly discarding the same proportion of features significantly affects the model capabilities. Furthermore, in general-domain tasks, even randomly retaining only 30% of tokens achieves performance comparable to using the full set of visual tokens. Our results highlight a promising direction towards adaptive and efficient multimodal pruning that facilitates scalable and low-overhead inference without compromising performance.

Vision transformers (ViTs) have pushed the state-of-the-art for visual perception tasks. The self-attention mechanism underpinning the strength of ViTs has a quadratic complexity in both computation and memory usage. This motivates the development of approximating the self-attention at linear complexity. However, an in-depth analysis in this work reveals that existing methods are either theoretically flawed or empirically ineffective for visual recognition. We identify that their limitations are rooted in the inheritance of softmax-based self-attention during approximations, that is, normalizing the scaled dot-product between token feature vectors using the softmax function. As preserving the softmax operation challenges any subsequent linearization efforts. By this insight, a family of Softmax-Free Transformers (SOFT) are proposed. Specifically, a Gaussian kernel function is adopted to replace the dot-product similarity, enabling a full self-attention matrix to be approximated under low-rank matrix decomposition. For computational robustness, we estimate the Moore-Penrose inverse using an iterative Newton-Raphson method in the forward process only, while calculating its theoretical gradients only once in the backward process. To further expand applicability (e.g., dense prediction tasks), an efficient symmetric normalization technique is introduced. Extensive experiments on ImageNet, COCO, and ADE20K show that our SOFT significantly improves the computational efficiency of existing ViT variants. With linear complexity, much longer token sequences are permitted by SOFT, resulting in superior trade-off between accuracy and complexity. Code and models are available at https://github.com/fudan-zvg/SOFT.

A key property of reasoning systems is the ability to make sharp decisions on their input data. For contemporary AI systems, a key carrier of sharp behaviour is the softmax function, with its capability to perform differentiable query-key lookups. It is a common belief that the predictive power of networks leveraging softmax arises from "circuits" which sharply perform certain kinds of computations consistently across many diverse inputs. However, for these circuits to be robust, they would need to generalise well to arbitrary valid inputs. In this paper, we dispel this myth: even for tasks as simple as finding the maximum key, any learned circuitry must disperse as the number of items grows at test time. We attribute this to a fundamental limitation of the softmax function to robustly approximate sharp functions, prove this phenomenon theoretically, and propose adaptive temperature as an ad-hoc technique for improving the sharpness of softmax at inference time.

We consider the two related problems of detecting if an example is misclassified or out-of-distribution. We present a simple baseline that utilizes probabilities from softmax distributions. Correctly classified examples tend to have greater maximum softmax probabilities than erroneously classified and out-of-distribution examples, allowing for their detection. We assess performance by defining several tasks in computer vision, natural language processing, and automatic speech recognition, showing the effectiveness of this baseline across all. We then show the baseline can sometimes be surpassed, demonstrating the room for future research on these underexplored detection tasks.

Support Vector Machine (SVM) stands out as a prominent machine learning technique widely applied in practical pattern recognition tasks. It achieves binary classification by maximizing the "margin", which represents the minimum distance between instances and the decision boundary. Although many efforts have been dedicated to expanding SVM for multi-class case through strategies such as one versus one and one versus the rest, satisfactory solutions remain to be developed. In this paper, we propose a novel method for multi-class SVM that incorporates pairwise class loss considerations and maximizes the minimum margin. Adhering to this concept, we embrace a new formulation that imparts heightened flexibility to multi-class SVM. Furthermore, the correlations between the proposed method and multiple forms of multi-class SVM are analyzed. The proposed regularizer, akin to the concept of "margin", can serve as a seamless enhancement over the softmax in deep learning, providing guidance for network parameter learning. Empirical evaluations demonstrate the effectiveness and superiority of our proposed method over existing multi-classification methods.

Large Language Models (LLMs) have achieved remarkable success but face significant computational and memory challenges, particularly due to their extensive output vocabularies. The final linear projection layer, mapping hidden states to vocabulary-sized logits, often constitutes a substantial portion of the model's parameters and computational cost during inference. Existing methods like adaptive softmax or hierarchical softmax introduce structural complexities. In this paper, we propose VQ-Logits, a novel approach that leverages Vector Quantization (VQ) to drastically reduce the parameter count and computational load of the LLM output layer. VQ-Logits replaces the large V * dmodel output embedding matrix with a small, shared codebook of K embedding vectors (K << V ). Each token in the vocabulary is mapped to one of these K codebook vectors. The LLM predicts logits over this compact codebook, which are then efficiently "scattered" to the full vocabulary space using the learned or preassigned mapping. We demonstrate through extensive experiments on standard language modeling benchmarks (e.g., WikiText-103, C4) that VQ-Logits can achieve up to 99% parameter reduction in the output layer and 6x speedup in logit computation, with only a marginal 4% increase in perplexity compared to full softmax baselines. We further provide detailed ablation studies on codebook size, initialization, and learning strategies, showcasing the robustness and effectiveness of our approach.

Providers of LLM-as-a-service have predominantly adopted a simple pricing model: users pay a fixed price per token. Consequently, one may think that the price two different users would pay for the same output string under the same input prompt is the same. In our work, we show that, surprisingly, this is not (always) true. We find empirical evidence that, particularly for non-english outputs, both proprietary and open-weights LLMs often generate the same (output) string with multiple different tokenizations, even under the same input prompt, and this in turn leads to arbitrary price variation. To address the problem of tokenization multiplicity, we introduce canonical generation, a type of constrained generation that restricts LLMs to only generate canonical tokenizations -- the unique tokenization in which each string is tokenized during the training process of an LLM. Further, we introduce an efficient sampling algorithm for canonical generation based on the Gumbel-Max trick. Experiments on a variety of natural language tasks demonstrate that our sampling algorithm for canonical generation is comparable to standard sampling in terms of performance and runtime, and it solves the problem of tokenization multiplicity.

The softmax function is crucial in Transformer attention, which normalizes each row of the attention scores with summation to one, achieving superior performances over other alternative functions. However, the softmax function can face a gradient vanishing issue when some elements of the attention scores approach extreme values, such as probabilities close to one or zero. In this paper, we propose Self-Adjust Softmax (SA-Softmax) to address this issue by modifying softmax(x) to x cdot softmax(x) and its normalized variant (x - min(x_{min,0))}{max(0,x_{max})-min(x_{min},0)} cdot softmax(x). We theoretically show that SA-Softmax provides enhanced gradient properties compared to the vanilla softmax function. Moreover, SA-Softmax Attention can be seamlessly integrated into existing Transformer models to their attention mechanisms with minor adjustments. We conducted experiments to evaluate the empirical performance of Transformer models using SA-Softmax compared to the vanilla softmax function. These experiments, involving models with up to 2.7 billion parameters, are conducted across diverse datasets, language tasks, and positional encoding methods.

Despite being the standard loss function to train multi-class neural networks, the log-softmax has two potential limitations. First, it involves computations that scale linearly with the number of output classes, which can restrict the size of problems we are able to tackle with current hardware. Second, it remains unclear how close it matches the task loss such as the top-k error rate or other non-differentiable evaluation metrics which we aim to optimize ultimately. In this paper, we introduce an alternative classification loss function, the Z-loss, which is designed to address these two issues. Unlike the log-softmax, it has the desirable property of belonging to the spherical loss family (Vincent et al., 2015), a class of loss functions for which training can be performed very efficiently with a complexity independent of the number of output classes. We show experimentally that it significantly outperforms the other spherical loss functions previously investigated. Furthermore, we show on a word language modeling task that it also outperforms the log-softmax with respect to certain ranking scores, such as top-k scores, suggesting that the Z-loss has the flexibility to better match the task loss. These qualities thus makes the Z-loss an appealing candidate to train very efficiently large output networks such as word-language models or other extreme classification problems. On the One Billion Word (Chelba et al., 2014) dataset, we are able to train a model with the Z-loss 40 times faster than the log-softmax and more than 4 times faster than the hierarchical softmax.

Self-training is a well-known approach for semi-supervised learning. It consists of iteratively assigning pseudo-labels to unlabeled data for which the model is confident and treating them as labeled examples. For neural networks, softmax prediction probabilities are often used as a confidence measure, although they are known to be overconfident, even for wrong predictions. This phenomenon is particularly intensified in the presence of sample selection bias, i.e., when data labeling is subject to some constraint. To address this issue, we propose a novel confidence measure, called T-similarity, built upon the prediction diversity of an ensemble of linear classifiers. We provide the theoretical analysis of our approach by studying stationary points and describing the relationship between the diversity of the individual members and their performance. We empirically demonstrate the benefit of our confidence measure for three different pseudo-labeling policies on classification datasets of various data modalities. The code is available at https://github.com/ambroiseodt/tsim.

We study the tradeoff between computational effort and classification accuracy in a cascade of deep neural networks. During inference, the user sets the acceptable accuracy degradation which then automatically determines confidence thresholds for the intermediate classifiers. As soon as the confidence threshold is met, inference terminates immediately without having to compute the output of the complete network. Confidence levels are derived directly from the softmax outputs of intermediate classifiers, as we do not train special decision functions. We show that using a softmax output as a confidence measure in a cascade of deep neural networks leads to a reduction of 15%-50% in the number of MAC operations while degrading the classification accuracy by roughly 1%. Our method can be easily incorporated into pre-trained non-cascaded architectures, as we exemplify on ResNet. Our main contribution is a method that dynamically adjusts the tradeoff between accuracy and computation without retraining the model.

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.

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.

Mixture-of-experts (MoE) model incorporates the power of multiple submodels via gating functions to achieve greater performance in numerous regression and classification applications. From a theoretical perspective, while there have been previous attempts to comprehend the behavior of that model under the regression settings through the convergence analysis of maximum likelihood estimation in the Gaussian MoE model, such analysis under the setting of a classification problem has remained missing in the literature. We close this gap by establishing the convergence rates of density estimation and parameter estimation in the softmax gating multinomial logistic MoE model. Notably, when part of the expert parameters vanish, these rates are shown to be slower than polynomial rates owing to an inherent interaction between the softmax gating and expert functions via partial differential equations. To address this issue, we propose using a novel class of modified softmax gating functions which transform the input value before delivering them to the gating functions. As a result, the previous interaction disappears and the parameter estimation rates are significantly improved.

To train accurate deep object detectors under the extreme foreground-background imbalance, heuristic sampling methods are always necessary, which either re-sample a subset of all training samples (hard sampling methods, \eg biased sampling, OHEM), or use all training samples but re-weight them discriminatively (soft sampling methods, \eg Focal Loss, GHM). In this paper, we challenge the necessity of such hard/soft sampling methods for training accurate deep object detectors. While previous studies have shown that training detectors without heuristic sampling methods would significantly degrade accuracy, we reveal that this degradation comes from an unreasonable classification gradient magnitude caused by the imbalance, rather than a lack of re-sampling/re-weighting. Motivated by our discovery, we propose a simple yet effective Sampling-Free mechanism to achieve a reasonable classification gradient magnitude by initialization and loss scaling. Unlike heuristic sampling methods with multiple hyperparameters, our Sampling-Free mechanism is fully data diagnostic, without laborious hyperparameters searching. We verify the effectiveness of our method in training anchor-based and anchor-free object detectors, where our method always achieves higher detection accuracy than heuristic sampling methods on COCO and PASCAL VOC datasets. Our Sampling-Free mechanism provides a new perspective to address the foreground-background imbalance. Our code is released at https://github.com/ChenJoya/sampling-free.

Large language models (LLMs) are known for their exceptional performance in natural language processing, making them highly effective in many human life-related or even job-related tasks. The attention mechanism in the Transformer architecture is a critical component of LLMs, as it allows the model to selectively focus on specific input parts. The softmax unit, which is a key part of the attention mechanism, normalizes the attention scores. Hence, the performance of LLMs in various NLP tasks depends significantly on the crucial role played by the attention mechanism with the softmax unit. In-context learning, as one of the celebrated abilities of recent LLMs, is an important concept in querying LLMs such as ChatGPT. Without further parameter updates, Transformers can learn to predict based on few in-context examples. However, the reason why Transformers becomes in-context learners is not well understood. Recently, several works [ASA+22,GTLV22,ONR+22] have studied the in-context learning from a mathematical perspective based on a linear regression formulation min_x| Ax - b |_2, which show Transformers' capability of learning linear functions in context. In this work, we study the in-context learning based on a softmax regression formulation min_{x} | langle exp(Ax), {bf 1}_n rangle^{-1} exp(Ax) - b |_2 of Transformer's attention mechanism. We show the upper bounds of the data transformations induced by a single self-attention layer and by gradient-descent on a ell_2 regression loss for softmax prediction function, which imply that when training self-attention-only Transformers for fundamental regression tasks, the models learned by gradient-descent and Transformers show great similarity.

Recent approximations to backpropagation (BP) have mitigated many of BP's computational inefficiencies and incompatibilities with biology, but important limitations still remain. Moreover, the approximations significantly decrease accuracy in benchmarks, suggesting that an entirely different approach may be more fruitful. Here, grounded on recent theory for Hebbian learning in soft winner-take-all networks, we present multilayer SoftHebb, i.e. an algorithm that trains deep neural networks, without any feedback, target, or error signals. As a result, it achieves efficiency by avoiding weight transport, non-local plasticity, time-locking of layer updates, iterative equilibria, and (self-) supervisory or other feedback signals -- which were necessary in other approaches. Its increased efficiency and biological compatibility do not trade off accuracy compared to state-of-the-art bio-plausible learning, but rather improve it. With up to five hidden layers and an added linear classifier, accuracies on MNIST, CIFAR-10, STL-10, and ImageNet, respectively reach 99.4%, 80.3%, 76.2%, and 27.3%. In conclusion, SoftHebb shows with a radically different approach from BP that Deep Learning over few layers may be plausible in the brain and increases the accuracy of bio-plausible machine learning. Code is available at https://github.com/NeuromorphicComputing/SoftHebb.

The Fisher information is a fundamental concept for characterizing the sensitivity of parameters in neural networks. However, leveraging the full observed Fisher information is too expensive for large models, so most methods rely on simple diagonal approximations. While efficient, this approach ignores parameter correlations, often resulting in reduced performance on downstream tasks. In this work, we mitigate these limitations and propose Generalized Fisher-Weighted SVD (GFWSVD), a post-training LLM compression technique that accounts for both diagonal and off-diagonal elements of the Fisher information matrix, providing a more accurate reflection of parameter importance. To make the method tractable, we introduce a scalable adaptation of the Kronecker-factored approximation algorithm for the observed Fisher information. We demonstrate the effectiveness of our method on LLM compression, showing improvements over existing compression baselines. For example, at a 20 compression rate on the MMLU benchmark, our method outperforms FWSVD, which is based on a diagonal approximation of the Fisher information, by 5 percent, SVD-LLM by 3 percent, and ASVD by 6 percent compression rate.

The maximum element of the vector output by the Softmax function approaches zero as the input vector size increases. Transformer-based language models rely on Softmax to compute attention scores, causing the attention distribution to flatten as the context size grows. This reduces the model's ability to prioritize key information effectively and potentially limits its length generalization. To address this problem, we propose Scalable-Softmax (SSMax), which replaces Softmax in scenarios where the input vector size varies. SSMax can be seamlessly integrated into existing Transformer-based architectures. Experimental results in language modeling show that models using SSMax not only achieve faster loss reduction during pretraining but also significantly improve performance in long contexts and key information retrieval. Furthermore, an analysis of attention scores reveals that SSMax enables the model to focus attention on key information even in long contexts. Additionally, although models that use SSMax from the beginning of pretraining achieve better length generalization, those that have already started pretraining can still gain some of this ability by replacing Softmax in the attention layers with SSMax, either during or after pretraining.

Growing evidence indicates that only a sparse subset from a pool of sensory neurons is active for the encoding of visual stimuli at any instant in time. Traditionally, to replicate such biological sparsity, generative models have been using the ell_1 norm as a penalty due to its convexity, which makes it amenable to fast and simple algorithmic solvers. In this work, we use biological vision as a test-bed and show that the soft thresholding operation associated to the use of the ell_1 norm is highly suboptimal compared to other functions suited to approximating ell_q with 0 leq q < 1 (including recently proposed Continuous Exact relaxations), both in terms of performance and in the production of features that are akin to signatures of the primary visual cortex. We show that ell_1 sparsity produces a denser code or employs a pool with more neurons, i.e. has a higher degree of overcompleteness, in order to maintain the same reconstruction error as the other methods considered. For all the penalty functions tested, a subset of the neurons develop orientation selectivity similarly to V1 neurons. When their code is sparse enough, the methods also develop receptive fields with varying functionalities, another signature of V1. Compared to other methods, soft thresholding achieves this level of sparsity at the expense of much degraded reconstruction performance, that more likely than not is not acceptable in biological vision. Our results indicate that V1 uses a sparsity inducing regularization that is closer to the ell_0 pseudo-norm rather than to the ell_1 norm.

When facing data with imbalanced classes or groups, practitioners follow an intriguing strategy to achieve best results. They throw away examples until the classes or groups are balanced in size, and then perform empirical risk minimization on the reduced training set. This opposes common wisdom in learning theory, where the expected error is supposed to decrease as the dataset grows in size. In this work, we leverage extreme value theory to address this apparent contradiction. Our results show that the tails of the data distribution play an important role in determining the worst-group-accuracy of linear classifiers. When learning on data with heavy tails, throwing away data restores the geometric symmetry of the resulting classifier, and therefore improves its worst-group generalization.

We propose sparsemax, a new activation function similar to the traditional softmax, but able to output sparse probabilities. After deriving its properties, we show how its Jacobian can be efficiently computed, enabling its use in a network trained with backpropagation. Then, we propose a new smooth and convex loss function which is the sparsemax analogue of the logistic loss. We reveal an unexpected connection between this new loss and the Huber classification loss. We obtain promising empirical results in multi-label classification problems and in attention-based neural networks for natural language inference. For the latter, we achieve a similar performance as the traditional softmax, but with a selective, more compact, attention focus.

Categorical distributions are ubiquitous in machine learning, e.g., in classification, language models, and recommendation systems. However, when the number of possible outcomes is very large, using categorical distributions becomes computationally expensive, as the complexity scales linearly with the number of outcomes. To address this problem, we propose augment and reduce (A&R), a method to alleviate the computational complexity. A&R uses two ideas: latent variable augmentation and stochastic variational inference. It maximizes a lower bound on the marginal likelihood of the data. Unlike existing methods which are specific to softmax, A&R is more general and is amenable to other categorical models, such as multinomial probit. On several large-scale classification problems, we show that A&R provides a tighter bound on the marginal likelihood and has better predictive performance than existing approaches.

In this work, we develop new optimization algorithms that use approximate second-order information combined with the gradient regularization technique to achieve fast global convergence rates for both convex and non-convex objectives. The key innovation of our analysis is a novel notion called Gradient-Normalized Smoothness, which characterizes the maximum radius of a ball around the current point that yields a good relative approximation of the gradient field. Our theory establishes a natural intrinsic connection between Hessian approximation and the linearization of the gradient. Importantly, Gradient-Normalized Smoothness does not depend on the specific problem class of the objective functions, while effectively translating local information about the gradient field and Hessian approximation into the global behavior of the method. This new concept equips approximate second-order algorithms with universal global convergence guarantees, recovering state-of-the-art rates for functions with H\"older-continuous Hessians and third derivatives, quasi-self-concordant functions, as well as smooth classes in first-order optimization. These rates are achieved automatically and extend to broader classes, such as generalized self-concordant functions. We demonstrate direct applications of our results for global linear rates in logistic regression and softmax problems with approximate Hessians, as well as in non-convex optimization using Fisher and Gauss-Newton approximations.

This paper presents a novel technique based on gradient boosting to train the final layers of a neural network (NN). Gradient boosting is an additive expansion algorithm in which a series of models are trained sequentially to approximate a given function. A neural network can also be seen as an additive expansion where the scalar product of the responses of the last hidden layer and its weights provide the final output of the network. Instead of training the network as a whole, the proposed algorithm trains the network sequentially in T steps. First, the bias term of the network is initialized with a constant approximation that minimizes the average loss of the data. Then, at each step, a portion of the network, composed of J neurons, is trained to approximate the pseudo-residuals on the training data computed from the previous iterations. Finally, the T partial models and bias are integrated as a single NN with T times J neurons in the hidden layer. Extensive experiments in classification and regression tasks, as well as in combination with deep neural networks, are carried out showing a competitive generalization performance with respect to neural networks trained with different standard solvers, such as Adam, L-BFGS, SGD and deep models. Furthermore, we show that the proposed method design permits to switch off a number of hidden units during test (the units that were last trained) without a significant reduction of its generalization ability. This permits the adaptation of the model to different classification speed requirements on the fly.

Addressing imbalanced or long-tailed data is a major challenge in visual recognition tasks due to disparities between training and testing distributions and issues with data noise. We propose the Wrapped Cauchy Distributed Angular Softmax (WCDAS), a novel softmax function that incorporates data-wise Gaussian-based kernels into the angular correlation between feature representations and classifier weights, effectively mitigating noise and sparse sampling concerns. The class-wise distribution of angular representation becomes a sum of these kernels. Our theoretical analysis reveals that the wrapped Cauchy distribution excels the Gaussian distribution in approximating mixed distributions. Additionally, WCDAS uses trainable concentration parameters to dynamically adjust the compactness and margin of each class. Empirical results confirm label-aware behavior in these parameters and demonstrate WCDAS's superiority over other state-of-the-art softmax-based methods in handling long-tailed visual recognition across multiple benchmark datasets. The code is public available.

Moment restrictions and their conditional counterparts emerge in many areas of machine learning and statistics ranging from causal inference to reinforcement learning. Estimators for these tasks, generally called methods of moments, include the prominent generalized method of moments (GMM) which has recently gained attention in causal inference. GMM is a special case of the broader family of empirical likelihood estimators which are based on approximating a population distribution by means of minimizing a varphi-divergence to an empirical distribution. However, the use of varphi-divergences effectively limits the candidate distributions to reweightings of the data samples. We lift this long-standing limitation and provide a method of moments that goes beyond data reweighting. This is achieved by defining an empirical likelihood estimator based on maximum mean discrepancy which we term the kernel method of moments (KMM). We provide a variant of our estimator for conditional moment restrictions and show that it is asymptotically first-order optimal for such problems. Finally, we show that our method achieves competitive performance on several conditional moment restriction tasks.

We present Gabliteration, a novel neural weight modification technique that advances beyond traditional abliteration methods by implementing adaptive multi-directional projections with regularized layer selection. Our approach addresses the fundamental limitation of existing methods that compromise model quality while attempting to modify specific behavioral patterns. Through dynamic layer optimization, regularized projection matrices, and adaptive scaling mechanisms, we achieve theoretically superior weight modification while minimizing quality degradation in unrelated domains. We validate our method through the gabliterated-v1 model series (0.6B to 4B parameters) available on Hugging Face, demonstrating practical applicability across multiple model scales.

In this paper, we apply the self-attention from the state-of-the-art Transformer in Attention Is All You Need for the first time to a data-driven operator learning problem related to partial differential equations. An effort is put together to explain the heuristics of, and to improve the efficacy of the attention mechanism. By employing the operator approximation theory in Hilbert spaces, it is demonstrated for the first time that the softmax normalization in the scaled dot-product attention is sufficient but not necessary. Without softmax, the approximation capacity of a linearized Transformer variant can be proved to be comparable to a Petrov-Galerkin projection layer-wise, and the estimate is independent with respect to the sequence length. A new layer normalization scheme mimicking the Petrov-Galerkin projection is proposed to allow a scaling to propagate through attention layers, which helps the model achieve remarkable accuracy in operator learning tasks with unnormalized data. Finally, we present three operator learning experiments, including the viscid Burgers' equation, an interface Darcy flow, and an inverse interface coefficient identification problem. The newly proposed simple attention-based operator learner, Galerkin Transformer, shows significant improvements in both training cost and evaluation accuracy over its softmax-normalized counterparts.

Probabilistic graphical models are traditionally known for their successes in generative modeling. In this work, we advocate layered graphical models (LGMs) for probabilistic discriminative learning. To this end, we design LGMs in close analogy to neural networks (NNs), that is, they have deep hierarchical structures and convolutional or local connections between layers. Equipped with tensorized truncated variational inference, our LGMs can be efficiently trained via backpropagation on mainstream deep learning frameworks such as PyTorch. To deal with continuous valued inputs, we use a simple yet effective soft-clamping strategy for efficient inference. Through extensive experiments on image classification over MNIST and FashionMNIST datasets, we demonstrate that LGMs are capable of achieving competitive results comparable to NNs of similar architectures, while preserving transparent probabilistic modeling.

As the Large Language Model (LLM) becomes increasingly important in various domains. However, the following challenges still remain unsolved in accelerating LLM inference: (1) Synchronized partial softmax update. The softmax operation requires a synchronized update operation among each partial softmax result, leading to ~20% overheads for the attention computation in LLMs. (2) Under-utilized computation of flat GEMM. The shape of matrices performing GEMM in LLM inference is flat, leading to under-utilized computation and >50% performance loss after padding zeros in previous designs. (3) Performance loss due to static dataflow. Kernel performance in LLM depends on varied input data features, hardware configurations, etc. A single and static dataflow may lead to a 50.25% performance loss for GEMMs of different shapes in LLM inference. We present FlashDecoding++, a fast LLM inference engine supporting mainstream LLMs and hardware back-ends. To tackle the above challenges, FlashDecoding++ creatively proposes: (1) Asynchronized softmax with unified max value. FlashDecoding++ introduces a unified max value technique for different partial softmax computations to avoid synchronization. (2) Flat GEMM optimization with double buffering. FlashDecoding++ points out that flat GEMMs with different shapes face varied bottlenecks. Then, techniques like double buffering are introduced. (3) Heuristic dataflow with hardware resource adaptation. FlashDecoding++ heuristically optimizes dataflow using different hardware resource considering input dynamics. Due to the versatility of optimizations in FlashDecoding++, FlashDecoding++ can achieve up to 4.86x and 2.18x speedup on both NVIDIA and AMD GPUs compared to Hugging Face implementations. FlashDecoding++ also achieves an average speedup of 1.37x compared to state-of-the-art LLM inference engines on mainstream LLMs.

Recent research shows that the dynamics of an infinitely wide neural network (NN) trained by gradient descent can be characterized by Neural Tangent Kernel (NTK) jacot2018neural. Under the squared loss, the infinite-width NN trained by gradient descent with an infinitely small learning rate is equivalent to kernel regression with NTK arora2019exact. However, the equivalence is only known for ridge regression currently arora2019harnessing, while the equivalence between NN and other kernel machines (KMs), e.g. support vector machine (SVM), remains unknown. Therefore, in this work, we propose to establish the equivalence between NN and SVM, and specifically, the infinitely wide NN trained by soft margin loss and the standard soft margin SVM with NTK trained by subgradient descent. Our main theoretical results include establishing the equivalences between NNs and a broad family of ell_2 regularized KMs with finite-width bounds, which cannot be handled by prior work, and showing that every finite-width NN trained by such regularized loss functions is approximately a KM. Furthermore, we demonstrate our theory can enable three practical applications, including (i) non-vacuous generalization bound of NN via the corresponding KM; (ii) non-trivial robustness certificate for the infinite-width NN (while existing robustness verification methods would provide vacuous bounds); (iii) intrinsically more robust infinite-width NNs than those from previous kernel regression. Our code for the experiments is available at https://github.com/leslie-CH/equiv-nn-svm.

In this work, we study the performance of sub-gradient method (SubGM) on a natural nonconvex and nonsmooth formulation of low-rank matrix recovery with ell_1-loss, where the goal is to recover a low-rank matrix from a limited number of measurements, a subset of which may be grossly corrupted with noise. We study a scenario where the rank of the true solution is unknown and over-estimated instead. The over-estimation of the rank gives rise to an over-parameterized model in which there are more degrees of freedom than needed. Such over-parameterization may lead to overfitting, or adversely affect the performance of the algorithm. We prove that a simple SubGM with small initialization is agnostic to both over-parameterization and noise in the measurements. In particular, we show that small initialization nullifies the effect of over-parameterization on the performance of SubGM, leading to an exponential improvement in its convergence rate. Moreover, we provide the first unifying framework for analyzing the behavior of SubGM under both outlier and Gaussian noise models, showing that SubGM converges to the true solution, even under arbitrarily large and arbitrarily dense noise values, and--perhaps surprisingly--even if the globally optimal solutions do not correspond to the ground truth. At the core of our results is a robust variant of restricted isometry property, called Sign-RIP, which controls the deviation of the sub-differential of the ell_1-loss from that of an ideal, expected loss. As a byproduct of our results, we consider a subclass of robust low-rank matrix recovery with Gaussian measurements, and show that the number of required samples to guarantee the global convergence of SubGM is independent of the over-parameterized rank.

As the core operator of Transformers, Softmax Attention exhibits excellent global modeling capabilities. However, its quadratic complexity limits its applicability to vision tasks. In contrast, Linear Attention shares a similar formulation with Softmax Attention while achieving linear complexity, enabling efficient global information modeling. Nevertheless, Linear Attention suffers from a significant performance degradation compared to standard Softmax Attention. In this paper, we analyze the underlying causes of this issue based on the formulation of Linear Attention. We find that, unlike Softmax Attention, Linear Attention entirely disregards the magnitude information of the Query. This prevents the attention score distribution from dynamically adapting as the Query scales. As a result, despite its structural similarity to Softmax Attention, Linear Attention exhibits a significantly different attention score distribution. Based on this observation, we propose Magnitude-Aware Linear Attention (MALA), which modifies the computation of Linear Attention to fully incorporate the Query's magnitude. This adjustment allows MALA to generate an attention score distribution that closely resembles Softmax Attention while exhibiting a more well-balanced structure. We evaluate the effectiveness of MALA on multiple tasks, including image classification, object detection, instance segmentation, semantic segmentation, natural language processing, speech recognition, and image generation. Our MALA achieves strong results on all of these tasks. Code will be available at https://github.com/qhfan/MALA

Over the past few years, softmax and SGD have become a commonly used component and the default training strategy in CNN frameworks, respectively. However, when optimizing CNNs with SGD, the saturation behavior behind softmax always gives us an illusion of training well and then is omitted. In this paper, we first emphasize that the early saturation behavior of softmax will impede the exploration of SGD, which sometimes is a reason for model converging at a bad local-minima, then propose Noisy Softmax to mitigating this early saturation issue by injecting annealed noise in softmax during each iteration. This operation based on noise injection aims at postponing the early saturation and further bringing continuous gradients propagation so as to significantly encourage SGD solver to be more exploratory and help to find a better local-minima. This paper empirically verifies the superiority of the early softmax desaturation, and our method indeed improves the generalization ability of CNN model by regularization. We experimentally find that this early desaturation helps optimization in many tasks, yielding state-of-the-art or competitive results on several popular benchmark datasets.

We consider the problem of learning a target function corresponding to a single hidden layer neural network, with a quadratic activation function after the first layer, and random weights. We consider the asymptotic limit where the input dimension and the network width are proportionally large. Recent work [Cui & al '23] established that linear regression provides Bayes-optimal test error to learn such a function when the number of available samples is only linear in the dimension. That work stressed the open challenge of theoretically analyzing the optimal test error in the more interesting regime where the number of samples is quadratic in the dimension. In this paper, we solve this challenge for quadratic activations and derive a closed-form expression for the Bayes-optimal test error. We also provide an algorithm, that we call GAMP-RIE, which combines approximate message passing with rotationally invariant matrix denoising, and that asymptotically achieves the optimal performance. Technically, our result is enabled by establishing a link with recent works on optimal denoising of extensive-rank matrices and on the ellipsoid fitting problem. We further show empirically that, in the absence of noise, randomly-initialized gradient descent seems to sample the space of weights, leading to zero training loss, and averaging over initialization leads to a test error equal to the Bayes-optimal one.

Softmax attention is the principle backbone of foundation models for various artificial intelligence applications, yet its quadratic complexity in sequence length can limit its inference throughput in long-context settings. To address this challenge, alternative architectures such as linear attention, State Space Models (SSMs), and Recurrent Neural Networks (RNNs) have been considered as more efficient alternatives. While connections between these approaches exist, such models are commonly developed in isolation and there is a lack of theoretical understanding of the shared principles underpinning these architectures and their subtle differences, greatly influencing performance and scalability. In this paper, we introduce the Dynamical Systems Framework (DSF), which allows a principled investigation of all these architectures in a common representation. Our framework facilitates rigorous comparisons, providing new insights on the distinctive characteristics of each model class. For instance, we compare linear attention and selective SSMs, detailing their differences and conditions under which both are equivalent. We also provide principled comparisons between softmax attention and other model classes, discussing the theoretical conditions under which softmax attention can be approximated. Additionally, we substantiate these new insights with empirical validations and mathematical arguments. This shows the DSF's potential to guide the systematic development of future more efficient and scalable foundation models.

Recognition problems in long-tailed data, in which the sample size per class is heavily skewed, have gained importance because the distribution of the sample size per class in a dataset is generally exponential unless the sample size is intentionally adjusted. Various methods have been devised to address these problems. Recently, weight balancing, which combines well-known classical regularization techniques with two-stage training, has been proposed. Despite its simplicity, it is known for its high performance compared with existing methods devised in various ways. However, there is a lack of understanding as to why this method is effective for long-tailed data. In this study, we analyze weight balancing by focusing on neural collapse and the cone effect at each training stage and found that it can be decomposed into an increase in Fisher's discriminant ratio of the feature extractor caused by weight decay and cross entropy loss and implicit logit adjustment caused by weight decay and class-balanced loss. Our analysis enables the training method to be further simplified by reducing the number of training stages to one while increasing accuracy.

Inspired by Regularized Lottery Ticket Hypothesis (RLTH), which hypothesizes that there exist smooth (non-binary) subnetworks within a dense network that achieve the competitive performance of the dense network, we propose a few-shot class incremental learning (FSCIL) method referred to as Soft-SubNetworks (SoftNet). Our objective is to learn a sequence of sessions incrementally, where each session only includes a few training instances per class while preserving the knowledge of the previously learned ones. SoftNet jointly learns the model weights and adaptive non-binary soft masks at a base training session in which each mask consists of the major and minor subnetwork; the former aims to minimize catastrophic forgetting during training, and the latter aims to avoid overfitting to a few samples in each new training session. We provide comprehensive empirical validations demonstrating that our SoftNet effectively tackles the few-shot incremental learning problem by surpassing the performance of state-of-the-art baselines over benchmark datasets.

Face recognition has been an active and vital topic among computer vision community for a long time. Previous researches mainly focus on loss functions used for facial feature extraction network, among which the improvements of softmax-based loss functions greatly promote the performance of face recognition. However, the contradiction between the drastically increasing number of face identities and the shortage of GPU memories is gradually becoming irreconcilable. In this paper, we thoroughly analyze the optimization goal of softmax-based loss functions and the difficulty of training massive identities. We find that the importance of negative classes in softmax function in face representation learning is not as high as we previously thought. The experiment demonstrates no loss of accuracy when training with only 10\% randomly sampled classes for the softmax-based loss functions, compared with training with full classes using state-of-the-art models on mainstream benchmarks. We also implement a very efficient distributed sampling algorithm, taking into account model accuracy and training efficiency, which uses only eight NVIDIA RTX2080Ti to complete classification tasks with tens of millions of identities. The code of this paper has been made available https://github.com/deepinsight/insightface/tree/master/recognition/partial_fc.

Large language models (LLMs) typically employ greedy decoding or low-temperature sampling for reasoning tasks, reflecting a perceived trade-off between diversity and accuracy. We challenge this convention by introducing top-nsigma, a novel sampling method that operates directly on pre-softmax logits by leveraging a statistical threshold. Our key insight is that logits naturally separate into a Gaussian-distributed noisy region and a distinct informative region, enabling efficient token filtering without complex probability manipulations. Unlike existing methods (e.g., top-p, min-p) that inadvertently include more noise tokens at higher temperatures, top-nsigma maintains a stable sampling space regardless of temperature scaling. We also provide a theoretical analysis of top-nsigma to better understand its behavior. The extensive experimental results across four reasoning-focused datasets demonstrate that our method not only outperforms existing sampling approaches but also surpasses greedy decoding, while maintaining consistent performance even at high temperatures.

Despite rapid advancements in the research and deployment of large language models (LLMs), the statistical distribution of model parameters, as well as their influence on initialization, training dynamics, and downstream efficiency, has received surprisingly little attention. A recent work introduced BackSlash, a training-time compression algorithm. It first demonstrated that pre-trained LLM parameters follow generalized Gaussian distributions (GGDs) better. By optimizing GG priors during training, BackSlash can reduce parameters by up to 90\% with minimal performance loss. Building on this foundational insight, we propose a unified, end-to-end framework for LLM optimization based on the GG model. Our contributions are threefold: (1) GG-based initialization scheme that aligns with the statistical structure of trained models, resulting in faster convergence and improved accuracy; (2) DeepShape, a post-training regularization method that reshapes weight distributions to match a GG profile, improving compressibility with minimized degradation in performance; and (3) RF8, a compact and hardware-efficient 8-bit floating-point format designed for GG-distributed-initialized BackSlash training, enabling low-cost inference without compromising accuracy. Experiments across diverse model architectures show that our framework consistently yields smaller and faster models that match or outperform standard training baselines. By grounding LLM development in principled statistical modeling, this work forges a new path toward efficient, scalable, and hardware-aware AI systems. The code is available on our project page: https://huggingface.co/spaces/shifeng3711/gg_prior.

Large language models have achieved remarkable success in recent years, primarily due to the implementation of self-attention mechanisms. However, traditional Softmax attention suffers from numerical instability and reduced performance as the length of inference tokens increases. This paper addresses these issues by decomposing the Softmax operation into a non-linear transformation and the l_1-norm. We identify the latter as essential for maintaining model performance. By replacing the non-linear transformation with the Softplus activation function and introducing a dynamic scale factor for different token lengths based on invariance entropy, we create a novel attention mechanism with performance better than conventional Softmax attention across various inference lengths. To further improve the length extrapolation ability of the proposed attention mechanism, we introduce a fine-tuning-free re-weighting mechanism that amplifies significant attention weights while diminishing weaker ones, enabling the model to concentrate more effectively on relevant tokens without requiring retraining. When combined with our proposed attention mechanism, this approach demonstrates significant promise in managing longer sequences, maintaining nearly constant validation loss even at 16times the training token length while ensuring numerical stability. Our code is available at: https://github.com/iminfine/freeatten.

Top-K sparse softmax gating mixture of experts has been widely used for scaling up massive deep-learning architectures without increasing the computational cost. Despite its popularity in real-world applications, the theoretical understanding of that gating function has remained an open problem. The main challenge comes from the structure of the top-K sparse softmax gating function, which partitions the input space into multiple regions with distinct behaviors. By focusing on a Gaussian mixture of experts, we establish theoretical results on the effects of the top-K sparse softmax gating function on both density and parameter estimations. Our results hinge upon defining novel loss functions among parameters to capture different behaviors of the input regions. When the true number of experts k_{ast} is known, we demonstrate that the convergence rates of density and parameter estimations are both parametric on the sample size. However, when k_{ast} becomes unknown and the true model is over-specified by a Gaussian mixture of k experts where k > k_{ast}, our findings suggest that the number of experts selected from the top-K sparse softmax gating function must exceed the total cardinality of a certain number of Voronoi cells associated with the true parameters to guarantee the convergence of the density estimation. Moreover, while the density estimation rate remains parametric under this setting, the parameter estimation rates become substantially slow due to an intrinsic interaction between the softmax gating and expert functions.

It is believed that in knowledge distillation (KD), the role of the teacher is to provide an estimate for the unknown Bayes conditional probability distribution (BCPD) to be used in the student training process. Conventionally, this estimate is obtained by training the teacher using maximum log-likelihood (MLL) method. To improve this estimate for KD, in this paper we introduce the concept of conditional mutual information (CMI) into the estimation of BCPD and propose a novel estimator called the maximum CMI (MCMI) method. Specifically, in MCMI estimation, both the log-likelihood and CMI of the teacher are simultaneously maximized when the teacher is trained. Through Eigen-CAM, it is further shown that maximizing the teacher's CMI value allows the teacher to capture more contextual information in an image cluster. Via conducting a thorough set of experiments, we show that by employing a teacher trained via MCMI estimation rather than one trained via MLL estimation in various state-of-the-art KD frameworks, the student's classification accuracy consistently increases, with the gain of up to 3.32\%. This suggests that the teacher's BCPD estimate provided by MCMI method is more accurate than that provided by MLL method. In addition, we show that such improvements in the student's accuracy are more drastic in zero-shot and few-shot settings. Notably, the student's accuracy increases with the gain of up to 5.72\% when 5\% of the training samples are available to the student (few-shot), and increases from 0\% to as high as 84\% for an omitted class (zero-shot). The code is available at https://github.com/iclr2024mcmi/ICLRMCMI.

Transformer has shown great successes in natural language processing, computer vision, and audio processing. As one of its core components, the softmax attention helps to capture long-range dependencies yet prohibits its scale-up due to the quadratic space and time complexity to the sequence length. Kernel methods are often adopted to reduce the complexity by approximating the softmax operator. Nevertheless, due to the approximation errors, their performances vary in different tasks/corpus and suffer crucial performance drops when compared with the vanilla softmax attention. In this paper, we propose a linear transformer called cosFormer that can achieve comparable or better accuracy to the vanilla transformer in both casual and cross attentions. cosFormer is based on two key properties of softmax attention: i). non-negativeness of the attention matrix; ii). a non-linear re-weighting scheme that can concentrate the distribution of the attention matrix. As its linear substitute, cosFormer fulfills these properties with a linear operator and a cosine-based distance re-weighting mechanism. Extensive experiments on language modeling and text understanding tasks demonstrate the effectiveness of our method. We further examine our method on long sequences and achieve state-of-the-art performance on the Long-Range Arena benchmark. The source code is available at https://github.com/OpenNLPLab/cosFormer.

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.

Class probabilities predicted by most multiclass classifiers are uncalibrated, often tending towards over-confidence. With neural networks, calibration can be improved by temperature scaling, a method to learn a single corrective multiplicative factor for inputs to the last softmax layer. On non-neural models the existing methods apply binary calibration in a pairwise or one-vs-rest fashion. We propose a natively multiclass calibration method applicable to classifiers from any model class, derived from Dirichlet distributions and generalising the beta calibration method from binary classification. It is easily implemented with neural nets since it is equivalent to log-transforming the uncalibrated probabilities, followed by one linear layer and softmax. Experiments demonstrate improved probabilistic predictions according to multiple measures (confidence-ECE, classwise-ECE, log-loss, Brier score) across a wide range of datasets and classifiers. Parameters of the learned Dirichlet calibration map provide insights to the biases in the uncalibrated model.

Selecting an effective training signal for machine learning tasks is difficult: expert annotations are expensive, and crowd-sourced annotations may not be reliable. Recent work has demonstrated that learning from a distribution over labels acquired from crowd annotations can be effective both for performance and uncertainty estimation. However, this has mainly been studied using a limited set of soft-labeling methods in an in-domain setting. Additionally, no one method has been shown to consistently perform well across tasks, making it difficult to know a priori which to choose. To fill these gaps, this paper provides the first large-scale empirical study on learning from crowd labels in the out-of-domain setting, systematically analyzing 8 soft-labeling methods on 4 language and vision tasks. Additionally, we propose to aggregate soft-labels via a simple average in order to achieve consistent performance across tasks. We demonstrate that this yields classifiers with improved predictive uncertainty estimation in most settings while maintaining consistent raw performance compared to learning from individual soft-labeling methods or taking a majority vote of the annotations. We additionally highlight that in regimes with abundant or minimal training data, the selection of soft labeling method is less important, while for highly subjective labels and moderate amounts of training data, aggregation yields significant improvements in uncertainty estimation over individual methods. Code can be found at https://github.com/copenlu/aggregating-crowd-annotations-ood.

Despite achieving state-of-the-art results in nearly all Natural Language Processing applications, fine-tuning Transformer-based language models still requires a significant amount of labeled data to work. A well known technique to reduce the amount of human effort in acquiring a labeled dataset is Active Learning (AL): an iterative process in which only the minimal amount of samples is labeled. AL strategies require access to a quantified confidence measure of the model predictions. A common choice is the softmax activation function for the final layer. As the softmax function provides misleading probabilities, this paper compares eight alternatives on seven datasets. Our almost paradoxical finding is that most of the methods are too good at identifying the true most uncertain samples (outliers), and that labeling therefore exclusively outliers results in worse performance. As a heuristic we propose to systematically ignore samples, which results in improvements of various methods compared to the softmax function.

The Evidence Lower Bound (ELBO) is a quantity that plays a key role in variational inference. It can also be used as a criterion in model selection. However, though extremely popular in practice in the variational Bayes community, there has never been a general theoretic justification for selecting based on the ELBO. In this paper, we show that the ELBO maximization strategy has strong theoretical guarantees, and is robust to model misspecification while most works rely on the assumption that one model is correctly specified. We illustrate our theoretical results by an application to the selection of the number of principal components in probabilistic PCA.

Post-training is essential for adapting Large Language Models (LLMs) to real-world applications. Deploying post-trained models faces significant challenges due to substantial memory overhead and noticeable inference latency. Existing work has identified significant redundancies in LLMs and proposed efficient architectures, namely intra-layer KV sharing and cross-layer KV sharing. However, intra-layer KV sharing still results in high inference costs, while cross-layer KV sharing leads to significant performance degradation. As a result, both methods remain suboptimal for post-training pre-trained LLMs. In this paper, we identify that the Softmax operation is a primary bottleneck for LLM inference and discover that it is actually highly redundant during post-training. We propose Softmax Unification in Attention (UniAttn), a novel post-training method that unifies Softmax activations across transformer blocks to reduce LLM inference costs. Additionally, UniAttn adopts a linear projection to compensate for the errors induced by Softmax unification. Experiments show that UniAttn matches the performance of standard post-training while significantly reducing inference costs, outperforming existing efficient architectures during post-training. Our code will be available at https://github.com/Bostoncake/UniAttn.

We study the problem of online generalized linear regression in the stochastic setting, where the label is generated from a generalized linear model with possibly unbounded additive noise. We provide a sharp analysis of the classical follow-the-regularized-leader (FTRL) algorithm to cope with the label noise. More specifically, for sigma-sub-Gaussian label noise, our analysis provides a regret upper bound of O(sigma^2 d log T) + o(log T), where d is the dimension of the input vector, T is the total number of rounds. We also prove a Omega(sigma^2dlog(T/d)) lower bound for stochastic online linear regression, which indicates that our upper bound is nearly optimal. In addition, we extend our analysis to a more refined Bernstein noise condition. As an application, we study generalized linear bandits with heteroscedastic noise and propose an algorithm based on FTRL to achieve the first variance-aware regret bound.

Image retrieval targets to find images from a database that are visually similar to the query image. Two-stage methods following retrieve-and-rerank paradigm have achieved excellent performance, but their separate local and global modules are inefficient to real-world applications. To better trade-off retrieval efficiency and accuracy, some approaches fuse global and local feature into a joint representation to perform single-stage image retrieval. However, they are still challenging due to various situations to tackle, e.g., background, occlusion and viewpoint. In this work, we design a Coarse-to-Fine framework to learn Compact Discriminative representation (CFCD) for end-to-end single-stage image retrieval-requiring only image-level labels. Specifically, we first design a novel adaptive softmax-based loss which dynamically tunes its scale and margin within each mini-batch and increases them progressively to strengthen supervision during training and intra-class compactness. Furthermore, we propose a mechanism which attentively selects prominent local descriptors and infuse fine-grained semantic relations into the global representation by a hard negative sampling strategy to optimize inter-class distinctiveness at a global scale. Extensive experimental results have demonstrated the effectiveness of our method, which achieves state-of-the-art single-stage image retrieval performance on benchmarks such as Revisited Oxford and Revisited Paris. Code is available at https://github.com/bassyess/CFCD.

Since its introduction, softmax attention has become the backbone of modern transformer architectures due to its expressiveness and scalability across a wide range of tasks. However, the main drawback of softmax attention is the quadratic memory requirement and computational complexity with respect to the sequence length. By replacing the softmax nonlinearity, linear attention and similar methods have been introduced to avoid the quadratic bottleneck of softmax attention. Despite these linear forms of attention being derived from the original softmax formulation, they typically lag in terms of downstream accuracy. While strong intuition of the softmax nonlinearity on the query and key inner product suggests that it has desirable properties compared to other nonlinearities, the question of why this discrepancy exists still remains unanswered. This work demonstrates that linear attention is an approximation of softmax attention by deriving the recurrent form of softmax attention. Using this form, each part of softmax attention can be described in the language of recurrent neural networks (RNNs). Describing softmax attention as an RNN allows for the ablation of the components of softmax attention to understand the importance of each part and how they interact. In this way, our work helps explain why softmax attention is more expressive than its counterparts.

We consider the problem of designing models to leverage a recently introduced approximate model averaging technique called dropout. We define a simple new model called maxout (so named because its output is the max of a set of inputs, and because it is a natural companion to dropout) designed to both facilitate optimization by dropout and improve the accuracy of dropout's fast approximate model averaging technique. We empirically verify that the model successfully accomplishes both of these tasks. We use maxout and dropout to demonstrate state of the art classification performance on four benchmark datasets: MNIST, CIFAR-10, CIFAR-100, and SVHN.

This paper investigates the limitations of the normalization in attention mechanisms. We begin with a theoretical framework that enables the identification of the model's selective ability and the geometric separation involved in token selection. Our analysis includes explicit bounds on distances and separation criteria for token vectors under softmax scaling. Through experiments with pre-trained GPT-2 model, we empirically validate our theoretical results and analyze key behaviors of the attention mechanism. Notably, we demonstrate that as the number of selected tokens increases, the model's ability to distinguish informative tokens declines, often converging toward a uniform selection pattern. We also show that gradient sensitivity under softmax normalization presents challenges during training, especially at low temperature settings. These findings advance current understanding of softmax-based attention mechanism and motivate the need for more robust normalization and selection strategies in future attention architectures.

Crowdsourcing has emerged as an effective platform for labeling large amounts of data in a cost- and time-efficient manner. Most previous work has focused on designing an efficient algorithm to recover only the ground-truth labels of the data. In this paper, we consider multi-choice crowdsourcing tasks with the goal of recovering not only the ground truth, but also the most confusing answer and the confusion probability. The most confusing answer provides useful information about the task by revealing the most plausible answer other than the ground truth and how plausible it is. To theoretically analyze such scenarios, we propose a model in which there are the top two plausible answers for each task, distinguished from the rest of the choices. Task difficulty is quantified by the probability of confusion between the top two, and worker reliability is quantified by the probability of giving an answer among the top two. Under this model, we propose a two-stage inference algorithm to infer both the top two answers and the confusion probability. We show that our algorithm achieves the minimax optimal convergence rate. We conduct both synthetic and real data experiments and demonstrate that our algorithm outperforms other recent algorithms. We also show the applicability of our algorithms in inferring the difficulty of tasks and in training neural networks with top-two soft labels.

Label Smoothing (LS) is widely adopted to curb overconfidence in neural network predictions and enhance generalization. However, previous research shows that LS can force feature representations into excessively tight clusters, eroding intra-class distinctions. More recent findings suggest that LS also induces overconfidence in misclassifications, yet the precise mechanism remained unclear. In this work, we decompose the loss term introduced by LS, revealing two key components: (i) a regularization term that functions only when the prediction is correct, and (ii) an error-enhancement term that emerges under misclassifications. This latter term compels the model to reinforce incorrect predictions with exaggerated certainty, further collapsing the feature space. To address these issues, we propose Max Suppression (MaxSup), which uniformly applies the intended regularization to both correct and incorrect predictions by penalizing the top-1 logit instead of the ground-truth logit. Through feature analyses, we show that MaxSup restores intra-class variation and sharpens inter-class boundaries. Extensive experiments on image classification and downstream tasks confirm that MaxSup is a more robust alternative to LS. Code is available at: https://github.com/ZhouYuxuanYX/Maximum-Suppression-Regularization.

Linear Mode Connectivity (LMC) refers to the phenomenon that performance remains consistent for linearly interpolated models in the parameter space. For independently optimized model pairs from different random initializations, achieving LMC is considered crucial for validating the stable success of the non-convex optimization in modern machine learning models and for facilitating practical parameter-based operations such as model merging. While LMC has been achieved for neural networks by considering the permutation invariance of neurons in each hidden layer, its attainment for other models remains an open question. In this paper, we first achieve LMC for soft tree ensembles, which are tree-based differentiable models extensively used in practice. We show the necessity of incorporating two invariances: subtree flip invariance and splitting order invariance, which do not exist in neural networks but are inherent to tree architectures, in addition to permutation invariance of trees. Moreover, we demonstrate that it is even possible to exclude such additional invariances while keeping LMC by designing decision list-based tree architectures, where such invariances do not exist by definition. Our findings indicate the significance of accounting for architecture-specific invariances in achieving LMC.

Despite their ubiquity in language generation, it remains unknown why truncation sampling heuristics like nucleus sampling are so effective. We provide a theoretical explanation for the effectiveness of the truncation sampling by proving that truncation methods that discard tokens below some probability threshold (the most common type of truncation) can guarantee that all sampled tokens have nonzero true probability. However, thresholds are a coarse heuristic, and necessarily discard some tokens with nonzero true probability as well. In pursuit of a more precise sampling strategy, we show that we can leverage a known source of model errors, the softmax bottleneck, to prove that certain tokens have nonzero true probability, without relying on a threshold. Based on our findings, we develop an experimental truncation strategy and the present pilot studies demonstrating the promise of this type of algorithm. Our evaluations show that our method outperforms its threshold-based counterparts under automatic and human evaluation metrics for low-entropy (i.e., close to greedy) open-ended text generation. Our theoretical findings and pilot experiments provide both insight into why truncation sampling works, and make progress toward more expressive sampling algorithms that better surface the generative capabilities of large language models.

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.

Widely adopted in modern Vision Transformer designs, Softmax attention can effectively capture long-range visual information; however, it incurs excessive computational cost when dealing with high-resolution inputs. In contrast, linear attention naturally enjoys linear complexity and has great potential to scale up to higher-resolution images. Nonetheless, the unsatisfactory performance of linear attention greatly limits its practical application in various scenarios. In this paper, we take a step forward to close the gap between the linear and Softmax attention with novel theoretical analyses, which demystify the core factors behind the performance deviations. Specifically, we present two key perspectives to understand and alleviate the limitations of linear attention: the injective property and the local modeling ability. Firstly, we prove that linear attention is not injective, which is prone to assign identical attention weights to different query vectors, thus adding to severe semantic confusion since different queries correspond to the same outputs. Secondly, we confirm that effective local modeling is essential for the success of Softmax attention, in which linear attention falls short. The aforementioned two fundamental differences significantly contribute to the disparities between these two attention paradigms, which is demonstrated by our substantial empirical validation in the paper. In addition, more experiment results indicate that linear attention, as long as endowed with these two properties, can outperform Softmax attention across various tasks while maintaining lower computation complexity. Code is available at https://github.com/LeapLabTHU/InLine.

We introduce the Similarity-Distance-Magnitude (SDM) activation function, a more robust and interpretable formulation of the standard softmax activation function, adding Similarity (i.e., correctly predicted depth-matches into training) awareness and Distance-to-training-distribution awareness to the existing output Magnitude (i.e., decision-boundary) awareness, and enabling interpretability-by-exemplar via dense matching. We further introduce the SDM estimator, based on a data-driven partitioning of the class-wise empirical CDFs via the SDM activation, to control the class- and prediction-conditional accuracy among selective classifications. When used as the final-layer activation over pre-trained language models for selective classification, the SDM estimator is more robust to co-variate shifts and out-of-distribution inputs than existing calibration methods using softmax activations, while remaining informative over in-distribution data.

In node classification using graph neural networks (GNNs), a typical model generates logits for different class labels at each node. A softmax layer often outputs a label prediction based on the largest logit. We demonstrate that it is possible to infer hidden graph structural information from the dataset using these logits. We introduce the key notion of label non-uniformity, which is derived from the Wasserstein distance between the softmax distribution of the logits and the uniform distribution. We demonstrate that nodes with small label non-uniformity are harder to classify correctly. We theoretically analyze how the label non-uniformity varies across the graph, which provides insights into boosting the model performance: increasing training samples with high non-uniformity or dropping edges to reduce the maximal cut size of the node set of small non-uniformity. These mechanisms can be easily added to a base GNN model. Experimental results demonstrate that our approach improves the performance of many benchmark base models.

We propose a novel architecture and method of explainable classification with Concept Bottleneck Models (CBMs). While SOTA approaches to Image Classification task work as a black box, there is a growing demand for models that would provide interpreted results. Such a models often learn to predict the distribution over class labels using additional description of this target instances, called concepts. However, existing Bottleneck methods have a number of limitations: their accuracy is lower than that of a standard model and CBMs require an additional set of concepts to leverage. We provide a framework for creating Concept Bottleneck Model from pre-trained multi-modal encoder and new CLIP-like architectures. By introducing a new type of layers known as Concept Bottleneck Layers, we outline three methods for training them: with ell_1-loss, contrastive loss and loss function based on Gumbel-Softmax distribution (Sparse-CBM), while final FC layer is still trained with Cross-Entropy. We show a significant increase in accuracy using sparse hidden layers in CLIP-based bottleneck models. Which means that sparse representation of concepts activation vector is meaningful in Concept Bottleneck Models. Moreover, with our Concept Matrix Search algorithm we can improve CLIP predictions on complex datasets without any additional training or fine-tuning. The code is available at: https://github.com/Andron00e/SparseCBM.

We propose a new framework for estimating generative models via an adversarial process, in which we simultaneously train two models: a generative model G that captures the data distribution, and a discriminative model D that estimates the probability that a sample came from the training data rather than G. The training procedure for G is to maximize the probability of D making a mistake. This framework corresponds to a minimax two-player game. In the space of arbitrary functions G and D, a unique solution exists, with G recovering the training data distribution and D equal to 1/2 everywhere. In the case where G and D are defined by multilayer perceptrons, the entire system can be trained with backpropagation. There is no need for any Markov chains or unrolled approximate inference networks during either training or generation of samples. Experiments demonstrate the potential of the framework through qualitative and quantitative evaluation of the generated samples.

Determining whether inputs are out-of-distribution (OOD) is an essential building block for safely deploying machine learning models in the open world. However, previous methods relying on the softmax confidence score suffer from overconfident posterior distributions for OOD data. We propose a unified framework for OOD detection that uses an energy score. We show that energy scores better distinguish in- and out-of-distribution samples than the traditional approach using the softmax scores. Unlike softmax confidence scores, energy scores are theoretically aligned with the probability density of the inputs and are less susceptible to the overconfidence issue. Within this framework, energy can be flexibly used as a scoring function for any pre-trained neural classifier as well as a trainable cost function to shape the energy surface explicitly for OOD detection. On a CIFAR-10 pre-trained WideResNet, using the energy score reduces the average FPR (at TPR 95%) by 18.03% compared to the softmax confidence score. With energy-based training, our method outperforms the state-of-the-art on common benchmarks.

Augmenting a language model (LM) with k-nearest neighbors (kNN) retrieval on its training data alone can decrease its perplexity, though the underlying reasons for this remains elusive. In this work, we first rule out one previously posited possibility -- the "softmax bottleneck." We further identify the MLP hurdle phenomenon, where the final MLP layer in LMs may impede LM optimization early on. We explore memorization and generalization in language models with two new datasets, where advanced model like GPT-3.5-turbo find generalizing to irrelevant information in the training data challenging. However, incorporating kNN retrieval to vanilla GPT-2 117M can consistently improve performance in this setting.

While neural networks are used for classification tasks across domains, a long-standing open problem in machine learning is determining whether neural networks trained using standard procedures are optimal for classification, i.e., whether such models minimize the probability of misclassification for arbitrary data distributions. In this work, we identify and construct an explicit set of neural network classifiers that achieve optimality. Since effective neural networks in practice are typically both wide and deep, we analyze infinitely wide networks that are also infinitely deep. In particular, using the recent connection between infinitely wide neural networks and Neural Tangent Kernels, we provide explicit activation functions that can be used to construct networks that achieve optimality. Interestingly, these activation functions are simple and easy to implement, yet differ from commonly used activations such as ReLU or sigmoid. More generally, we create a taxonomy of infinitely wide and deep networks and show that these models implement one of three well-known classifiers depending on the activation function used: (1) 1-nearest neighbor (model predictions are given by the label of the nearest training example); (2) majority vote (model predictions are given by the label of the class with greatest representation in the training set); or (3) singular kernel classifiers (a set of classifiers containing those that achieve optimality). Our results highlight the benefit of using deep networks for classification tasks, in contrast to regression tasks, where excessive depth is harmful.

Estimating the test performance of a model, possibly under distribution shift, without having access to the ground-truth labels is a challenging, yet very important problem for the safe deployment of machine learning algorithms in the wild. Existing works mostly rely on information from either the outputs or the extracted features of neural networks to estimate a score that correlates with the ground-truth test accuracy. In this paper, we investigate -- both empirically and theoretically -- how the information provided by the gradients can be predictive of the ground-truth test accuracy even under distribution shifts. More specifically, we use the norm of classification-layer gradients, backpropagated from the cross-entropy loss after only one gradient step over test data. Our intuition is that these gradients should be of higher magnitude when the model generalizes poorly. We provide the theoretical insights behind our approach and the key ingredients that ensure its empirical success. Extensive experiments conducted with various architectures on diverse distribution shifts demonstrate that our method significantly outperforms current state-of-the-art approaches. The code is available at https://github.com/Renchunzi-Xie/GdScore

Softmax-based dot-product attention is a cornerstone of Transformer architectures, enabling remarkable capabilities such as in-context learning. However, as context lengths increase, a fundamental limitation of the softmax function emerges: it tends to diffuse probability mass to irrelevant tokens degrading performance in long-sequence scenarios. Furthermore, attempts to sharpen focus by lowering softmax temperature hinder learnability due to vanishing gradients. We introduce LUCID Attention, an architectural modification that applies a preconditioner to the attention probabilities. This preconditioner, derived from exponentiated key-key similarities, minimizes overlap between the keys in a Reproducing Kernel Hilbert Space, thus allowing the query to focus on important keys among large number of keys accurately with same computational complexity as standard attention. Additionally, LUCID's preconditioning-based approach to retrieval bypasses the need for low temperature and the learnability problems associated with it. We validate our approach by training ~1 billion parameter language models evaluated on up to 128K tokens. Our results demonstrate significant gains on long-context retrieval tasks, specifically retrieval tasks from BABILong, RULER, SCROLLS and LongBench. For instance, LUCID achieves up to 18% improvement in BABILong and 14% improvement in RULER multi-needle performance compared to standard attention.

The recent trend towards Personalized Federated Learning (PFL) has garnered significant attention as it allows for the training of models that are tailored to each client while maintaining data privacy. However, current PFL techniques primarily focus on modeling the conditional distribution heterogeneity (i.e. concept shift), which can result in suboptimal performance when the distribution of input data across clients diverges (i.e. covariate shift). Additionally, these techniques often lack the ability to adapt to unseen data, further limiting their effectiveness in real-world scenarios. To address these limitations, we propose a novel approach, FedGMM, which utilizes Gaussian mixture models (GMM) to effectively fit the input data distributions across diverse clients. The model parameters are estimated by maximum likelihood estimation utilizing a federated Expectation-Maximization algorithm, which is solved in closed form and does not assume gradient similarity. Furthermore, FedGMM possesses an additional advantage of adapting to new clients with minimal overhead, and it also enables uncertainty quantification. Empirical evaluations on synthetic and benchmark datasets demonstrate the superior performance of our method in both PFL classification and novel sample detection.

Top-k decoding is a widely used method for sampling from LLMs: at each token, only the largest k next-token-probabilities are kept, and the next token is sampled after re-normalizing them to sum to unity. Top-k and other sampling methods are motivated by the intuition that true next-token distributions are sparse, and the noisy LLM probabilities need to be truncated. However, to our knowledge, a precise theoretical motivation for the use of top-k decoding is missing. In this work, we develop a theoretical framework that both explains and generalizes top-k decoding. We view decoding at a fixed token as the recovery of a sparse probability distribution. We consider Bregman decoders obtained by minimizing a separable Bregman divergence (for both the primal and dual cases) with a sparsity-inducing ell_0 regularization. Despite the combinatorial nature of the objective, we show how to optimize it efficiently for a large class of divergences. We show that the optimal decoding strategies are greedy, and further that the loss function is discretely convex in k, so that binary search provably and efficiently finds the optimal k. We show that top-k decoding arises as a special case for the KL divergence, and identify new decoding strategies that have distinct behaviors (e.g., non-linearly up-weighting larger probabilities after re-normalization).

We propose a new class of random feature methods for linearizing softmax and Gaussian kernels called hybrid random features (HRFs) that automatically adapt the quality of kernel estimation to provide most accurate approximation in the defined regions of interest. Special instantiations of HRFs lead to well-known methods such as trigonometric (Rahimi and Recht, 2007) or (recently introduced in the context of linear-attention Transformers) positive random features (Choromanski et al., 2021). By generalizing Bochner's Theorem for softmax/Gaussian kernels and leveraging random features for compositional kernels, the HRF-mechanism provides strong theoretical guarantees - unbiased approximation and strictly smaller worst-case relative errors than its counterparts. We conduct exhaustive empirical evaluation of HRF ranging from pointwise kernel estimation experiments, through tests on data admitting clustering structure to benchmarking implicit-attention Transformers (also for downstream Robotics applications), demonstrating its quality in a wide spectrum of machine learning problems.

Consistency in the output of language models is critical for their reliability and practical utility. Due to their training objective, language models learn to model the full space of possible continuations, leading to outputs that can vary significantly in style and content, even for similar or repeated inputs. To address this, we propose a novel decoding algorithm that enhances response consistency across different prompts with no degradation in response quality. By incorporating a latent variable into the next-token sampling process based on the Gumbel reparametrisation trick, our method outperforms standard sampling by up to 10% across semantic and stylistic consistency benchmarks. Additionally, our approach integrates seamlessly with existing sampling methods with negligible computational overhead, providing a practical solution for improving the reliability of language model outputs.

Cross-entropy is a widely used loss function in applications. It coincides with the logistic loss applied to the outputs of a neural network, when the softmax is used. But, what guarantees can we rely on when using cross-entropy as a surrogate loss? We present a theoretical analysis of a broad family of loss functions, comp-sum losses, that includes cross-entropy (or logistic loss), generalized cross-entropy, the mean absolute error and other cross-entropy-like loss functions. We give the first H-consistency bounds for these loss functions. These are non-asymptotic guarantees that upper bound the zero-one loss estimation error in terms of the estimation error of a surrogate loss, for the specific hypothesis set H used. We further show that our bounds are tight. These bounds depend on quantities called minimizability gaps. To make them more explicit, we give a specific analysis of these gaps for comp-sum losses. We also introduce a new family of loss functions, smooth adversarial comp-sum losses, that are derived from their comp-sum counterparts by adding in a related smooth term. We show that these loss functions are beneficial in the adversarial setting by proving that they admit H-consistency bounds. This leads to new adversarial robustness algorithms that consist of minimizing a regularized smooth adversarial comp-sum loss. While our main purpose is a theoretical analysis, we also present an extensive empirical analysis comparing comp-sum losses. We further report the results of a series of experiments demonstrating that our adversarial robustness algorithms outperform the current state-of-the-art, while also achieving a superior non-adversarial accuracy.

Learning discriminative face features plays a major role in building high-performing face recognition models. The recent state-of-the-art face recognition solutions proposed to incorporate a fixed penalty margin on commonly used classification loss function, softmax loss, in the normalized hypersphere to increase the discriminative power of face recognition models, by minimizing the intra-class variation and maximizing the inter-class variation. Marginal penalty softmax losses, such as ArcFace and CosFace, assume that the geodesic distance between and within the different identities can be equally learned using a fixed penalty margin. However, such a learning objective is not realistic for real data with inconsistent inter-and intra-class variation, which might limit the discriminative and generalizability of the face recognition model. In this paper, we relax the fixed penalty margin constrain by proposing elastic penalty margin loss (ElasticFace) that allows flexibility in the push for class separability. The main idea is to utilize random margin values drawn from a normal distribution in each training iteration. This aims at giving the decision boundary chances to extract and retract to allow space for flexible class separability learning. We demonstrate the superiority of our ElasticFace loss over ArcFace and CosFace losses, using the same geometric transformation, on a large set of mainstream benchmarks. From a wider perspective, our ElasticFace has advanced the state-of-the-art face recognition performance on seven out of nine mainstream benchmarks.

Supervised learning datasets may contain multiple cues that explain the training set equally well, i.e., learning any of them would lead to the correct predictions on the training data. However, many of them can be spurious, i.e., lose their predictive power under a distribution shift and consequently fail to generalize to out-of-distribution (OOD) data. Recently developed "diversification" methods (Lee et al., 2023; Pagliardini et al., 2023) approach this problem by finding multiple diverse hypotheses that rely on different features. This paper aims to study this class of methods and identify the key components contributing to their OOD generalization abilities. We show that (1) diversification methods are highly sensitive to the distribution of the unlabeled data used for diversification and can underperform significantly when away from a method-specific sweet spot. (2) Diversification alone is insufficient for OOD generalization. The choice of the used learning algorithm, e.g., the model's architecture and pretraining, is crucial. In standard experiments (classification on Waterbirds and Office-Home datasets), using the second-best choice leads to an up to 20\% absolute drop in accuracy. (3) The optimal choice of learning algorithm depends on the unlabeled data and vice versa i.e. they are co-dependent. (4) Finally, we show that, in practice, the above pitfalls cannot be alleviated by increasing the number of diverse hypotheses, the major feature of diversification methods. These findings provide a clearer understanding of the critical design factors influencing the OOD generalization abilities of diversification methods. They can guide practitioners in how to use the existing methods best and guide researchers in developing new, better ones.

Existing analyses of the expressive capacity of Transformer models have required excessively deep layers for data memorization, leading to a discrepancy with the Transformers actually used in practice. This is primarily due to the interpretation of the softmax function as an approximation of the hardmax function. By clarifying the connection between the softmax function and the Boltzmann operator, we prove that a single layer of self-attention with low-rank weight matrices possesses the capability to perfectly capture the context of an entire input sequence. As a consequence, we show that one-layer and single-head Transformers have a memorization capacity for finite samples, and that Transformers consisting of one self-attention layer with two feed-forward neural networks are universal approximators for continuous permutation equivariant functions on a compact domain.

We consider the problem of approximating a function from L^2 by an element of a given m-dimensional space V_m, associated with some feature map varphi, using evaluations of the function at random points x_1,dots,x_n. After recalling some results on optimal weighted least-squares using independent and identically distributed points, we consider weighted least-squares using projection determinantal point processes (DPP) or volume sampling. These distributions introduce dependence between the points that promotes diversity in the selected features varphi(x_i). We first provide a generalized version of volume-rescaled sampling yielding quasi-optimality results in expectation with a number of samples n = O(mlog(m)), that means that the expected L^2 error is bounded by a constant times the best approximation error in L^2. Also, further assuming that the function is in some normed vector space H continuously embedded in L^2, we further prove that the approximation is almost surely bounded by the best approximation error measured in the H-norm. This includes the cases of functions from L^infty or reproducing kernel Hilbert spaces. Finally, we present an alternative strategy consisting in using independent repetitions of projection DPP (or volume sampling), yielding similar error bounds as with i.i.d. or volume sampling, but in practice with a much lower number of samples. Numerical experiments illustrate the performance of the different strategies.

State-of-the-art deep face recognition methods are mostly trained with a softmax-based multi-class classification framework. Despite being popular and effective, these methods still have a few shortcomings that limit empirical performance. In this paper, we start by identifying the discrepancy between training and evaluation in the existing multi-class classification framework and then discuss the potential limitations caused by the "competitive" nature of softmax normalization. Motivated by these limitations, we propose a novel binary classification training framework, termed SphereFace2. In contrast to existing methods, SphereFace2 circumvents the softmax normalization, as well as the corresponding closed-set assumption. This effectively bridges the gap between training and evaluation, enabling the representations to be improved individually by each binary classification task. Besides designing a specific well-performing loss function, we summarize a few general principles for this "one-vs-all" binary classification framework so that it can outperform current competitive methods. Our experiments on popular benchmarks demonstrate that SphereFace2 can consistently outperform state-of-the-art deep face recognition methods. The code has been made publicly available.

Averaging the parameters of models that have the same architecture and initialization can provide a means of combining their respective capabilities. In this paper, we take the perspective that this "merging" operation can be seen as choosing parameters that approximately maximize the joint likelihood of the posteriors of the models' parameters. Computing a simple average of the models' parameters therefore corresponds to making an isotropic Gaussian approximation to their posteriors. We develop an alternative merging procedure based on the Laplace approximation where we approximate each model's posterior as a Gaussian distribution whose precision matrix corresponds to its Fisher information. We first show that our "Fisher merging" technique provides a performance boost in settings where simple parameter averaging is currently used -- specifically, robust fine-tuning and model ensembling. Then, we compare merging to standard gradient-based transfer learning and demonstrate that merging enables a fundamentally different method for transferring capabilities across models. Specifically, we show that Fisher merging is competitive with gradient-based transfer learning approaches (while being significantly cheaper) in intermediate-task training and domain-adaptive pre-training. We also show that our merging procedure makes it possible to combine models in previously unexplored ways. We release our code to facilitate future research into methods for merging models.

Existing Score-Based Models (SBMs) can be categorized into constrained SBMs (CSBMs) or unconstrained SBMs (USBMs) according to their parameterization approaches. CSBMs model probability density functions as Boltzmann distributions, and assign their predictions as the negative gradients of some scalar-valued energy functions. On the other hand, USBMs employ flexible architectures capable of directly estimating scores without the need to explicitly model energy functions. In this paper, we demonstrate that the architectural constraints of CSBMs may limit their modeling ability. In addition, we show that USBMs' inability to preserve the property of conservativeness may lead to degraded performance in practice. To address the above issues, we propose Quasi-Conservative Score-Based Models (QCSBMs) for keeping the advantages of both CSBMs and USBMs. Our theoretical derivations demonstrate that the training objective of QCSBMs can be efficiently integrated into the training processes by leveraging the Hutchinson's trace estimator. In addition, our experimental results on the CIFAR-10, CIFAR-100, ImageNet, and SVHN datasets validate the effectiveness of QCSBMs. Finally, we justify the advantage of QCSBMs using an example of a one-layered autoencoder.

The development of state-of-the-art (SOTA) Natural Language Processing (NLP) systems has steadily been establishing new techniques to absorb the statistics of linguistic data. These techniques often trace well-known constructs from traditional theories, and we study these connections to close gaps around key NLP methods as a means to orient future work. For this, we introduce an analytic model of the statistics learned by seminal algorithms (including GloVe and Word2Vec), and derive insights for systems that use these algorithms and the statistics of co-occurrence, in general. In this work, we derive -- to the best of our knowledge -- the first known solution to Word2Vec's softmax-optimized, skip-gram algorithm. This result presents exciting potential for future development as a direct solution to a deep learning (DL) language model's (LM's) matrix factorization. However, we use the solution to demonstrate a seemingly-universal existence of a property that word vectors exhibit and which allows for the prophylactic discernment of biases in data -- prior to their absorption by DL models. To qualify our work, we conduct an analysis of independence, i.e., on the density of statistical dependencies in co-occurrence models, which in turn renders insights on the distributional hypothesis' partial fulfillment by co-occurrence statistics.

We study the problem of learning hierarchical polynomials over the standard Gaussian distribution with three-layer neural networks. We specifically consider target functions of the form h = g circ p where p : R^d rightarrow R is a degree k polynomial and g: R rightarrow R is a degree q polynomial. This function class generalizes the single-index model, which corresponds to k=1, and is a natural class of functions possessing an underlying hierarchical structure. Our main result shows that for a large subclass of degree k polynomials p, a three-layer neural network trained via layerwise gradient descent on the square loss learns the target h up to vanishing test error in mathcal{O}(d^k) samples and polynomial time. This is a strict improvement over kernel methods, which require widetilde Theta(d^{kq}) samples, as well as existing guarantees for two-layer networks, which require the target function to be low-rank. Our result also generalizes prior works on three-layer neural networks, which were restricted to the case of p being a quadratic. When p is indeed a quadratic, we achieve the information-theoretically optimal sample complexity mathcal{O}(d^2), which is an improvement over prior work~nichani2023provable requiring a sample size of widetildeTheta(d^4). Our proof proceeds by showing that during the initial stage of training the network performs feature learning to recover the feature p with mathcal{O}(d^k) samples. This work demonstrates the ability of three-layer neural networks to learn complex features and as a result, learn a broad class of hierarchical functions.

We provide the first proof of learning rate transfer with width in a linear multi-layer perceptron (MLP) parametrized with muP, a neural network parameterization designed to ``maximize'' feature learning in the infinite-width limit. We show that under mu P, the optimal learning rate converges to a non-zero constant as width goes to infinity, providing a theoretical explanation to learning rate transfer. In contrast, we show that this property fails to hold under alternative parametrizations such as Standard Parametrization (SP) and Neural Tangent Parametrization (NTP). We provide intuitive proofs and support the theoretical findings with extensive empirical results.

We give the first efficient algorithm for learning halfspaces in the testable learning model recently defined by Rubinfeld and Vasilyan (2023). In this model, a learner certifies that the accuracy of its output hypothesis is near optimal whenever the training set passes an associated test, and training sets drawn from some target distribution -- e.g., the Gaussian -- must pass the test. This model is more challenging than distribution-specific agnostic or Massart noise models where the learner is allowed to fail arbitrarily if the distributional assumption does not hold. We consider the setting where the target distribution is Gaussian (or more generally any strongly log-concave distribution) in d dimensions and the noise model is either Massart or adversarial (agnostic). For Massart noise, our tester-learner runs in polynomial time and outputs a hypothesis with (information-theoretically optimal) error opt + epsilon for any strongly log-concave target distribution. For adversarial noise, our tester-learner obtains error O(opt) + epsilon in polynomial time when the target distribution is Gaussian; for strongly log-concave distributions, we obtain O(opt) + epsilon in quasipolynomial time. Prior work on testable learning ignores the labels in the training set and checks that the empirical moments of the covariates are close to the moments of the base distribution. Here we develop new tests of independent interest that make critical use of the labels and combine them with the moment-matching approach of Gollakota et al. (2023). This enables us to simulate a variant of the algorithm of Diakonikolas et al. (2020) for learning noisy halfspaces using nonconvex SGD but in the testable learning setting.

Dual-encoder (DE) models are widely used in retrieval tasks, most commonly studied on open QA benchmarks that are often characterized by multi-class and limited training data. In contrast, their performance in multi-label and data-rich retrieval settings like extreme multi-label classification (XMC), remains under-explored. Current empirical evidence indicates that DE models fall significantly short on XMC benchmarks, where SOTA methods linearly scale the number of learnable parameters with the total number of classes (documents in the corpus) by employing per-class classification head. To this end, we first study and highlight that existing multi-label contrastive training losses are not appropriate for training DE models on XMC tasks. We propose decoupled softmax loss - a simple modification to the InfoNCE loss - that overcomes the limitations of existing contrastive losses. We further extend our loss design to a soft top-k operator-based loss which is tailored to optimize top-k prediction performance. When trained with our proposed loss functions, standard DE models alone can match or outperform SOTA methods by up to 2% at Precision@1 even on the largest XMC datasets while being 20x smaller in terms of the number of trainable parameters. This leads to more parameter-efficient and universally applicable solutions for retrieval tasks. Our code and models are publicly available at https://github.com/nilesh2797/dexml.

We present FerKD, a novel efficient knowledge distillation framework that incorporates partial soft-hard label adaptation coupled with a region-calibration mechanism. Our approach stems from the observation and intuition that standard data augmentations, such as RandomResizedCrop, tend to transform inputs into diverse conditions: easy positives, hard positives, or hard negatives. In traditional distillation frameworks, these transformed samples are utilized equally through their predictive probabilities derived from pretrained teacher models. However, merely relying on prediction values from a pretrained teacher, a common practice in prior studies, neglects the reliability of these soft label predictions. To address this, we propose a new scheme that calibrates the less-confident regions to be the context using softened hard groundtruth labels. Our approach involves the processes of hard regions mining + calibration. We demonstrate empirically that this method can dramatically improve the convergence speed and final accuracy. Additionally, we find that a consistent mixing strategy can stabilize the distributions of soft supervision, taking advantage of the soft labels. As a result, we introduce a stabilized SelfMix augmentation that weakens the variation of the mixed images and corresponding soft labels through mixing similar regions within the same image. FerKD is an intuitive and well-designed learning system that eliminates several heuristics and hyperparameters in former FKD solution. More importantly, it achieves remarkable improvement on ImageNet-1K and downstream tasks. For instance, FerKD achieves 81.2% on ImageNet-1K with ResNet-50, outperforming FKD and FunMatch by remarkable margins. Leveraging better pre-trained weights and larger architectures, our finetuned ViT-G14 even achieves 89.9%. Our code is available at https://github.com/szq0214/FKD/tree/main/FerKD.

For nonconvex optimization in machine learning, this article proves that every local minimum achieves the globally optimal value of the perturbable gradient basis model at any differentiable point. As a result, nonconvex machine learning is theoretically as supported as convex machine learning with a handcrafted basis in terms of the loss at differentiable local minima, except in the case when a preference is given to the handcrafted basis over the perturbable gradient basis. The proofs of these results are derived under mild assumptions. Accordingly, the proven results are directly applicable to many machine learning models, including practical deep neural networks, without any modification of practical methods. Furthermore, as special cases of our general results, this article improves or complements several state-of-the-art theoretical results on deep neural networks, deep residual networks, and overparameterized deep neural networks with a unified proof technique and novel geometric insights. A special case of our results also contributes to the theoretical foundation of representation learning.

Fully test-time adaptation aims to adapt the network model based on sequential analysis of input samples during the inference stage to address the cross-domain performance degradation problem of deep neural networks. We take inspiration from the biological plausibility learning where the neuron responses are tuned based on a local synapse-change procedure and activated by competitive lateral inhibition rules. Based on these feed-forward learning rules, we design a soft Hebbian learning process which provides an unsupervised and effective mechanism for online adaptation. We observe that the performance of this feed-forward Hebbian learning for fully test-time adaptation can be significantly improved by incorporating a feedback neuro-modulation layer. It is able to fine-tune the neuron responses based on the external feedback generated by the error back-propagation from the top inference layers. This leads to our proposed neuro-modulated Hebbian learning (NHL) method for fully test-time adaptation. With the unsupervised feed-forward soft Hebbian learning being combined with a learned neuro-modulator to capture feedback from external responses, the source model can be effectively adapted during the testing process. Experimental results on benchmark datasets demonstrate that our proposed method can significantly improve the adaptation performance of network models and outperforms existing state-of-the-art methods.

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.

Cascades are a classical strategy to enable inference cost to vary adaptively across samples, wherein a sequence of classifiers are invoked in turn. A deferral rule determines whether to invoke the next classifier in the sequence, or to terminate prediction. One simple deferral rule employs the confidence of the current classifier, e.g., based on the maximum predicted softmax probability. Despite being oblivious to the structure of the cascade -- e.g., not modelling the errors of downstream models -- such confidence-based deferral often works remarkably well in practice. In this paper, we seek to better understand the conditions under which confidence-based deferral may fail, and when alternate deferral strategies can perform better. We first present a theoretical characterisation of the optimal deferral rule, which precisely characterises settings under which confidence-based deferral may suffer. We then study post-hoc deferral mechanisms, and demonstrate they can significantly improve upon confidence-based deferral in settings where (i) downstream models are specialists that only work well on a subset of inputs, (ii) samples are subject to label noise, and (iii) there is distribution shift between the train and test set.