Daily Papers

We propose MultiRocket, a fast time series classification (TSC) algorithm that achieves state-of-the-art performance with a tiny fraction of the time and without the complex ensembling structure of many state-of-the-art methods. MultiRocket improves on MiniRocket, one of the fastest TSC algorithms to date, by adding multiple pooling operators and transformations to improve the diversity of the features generated. In addition to processing the raw input series, MultiRocket also applies first order differences to transform the original series. Convolutions are applied to both representations, and four pooling operators are applied to the convolution outputs. When benchmarked using the University of California Riverside TSC benchmark datasets, MultiRocket is significantly more accurate than MiniRocket, and competitive with the best ranked current method in terms of accuracy, HIVE-COTE 2.0, while being orders of magnitude faster.

In order to solve a task using reinforcement learning, it is necessary to first formalise the goal of that task as a reward function. However, for many real-world tasks, it is very difficult to manually specify a reward function that never incentivises undesirable behaviour. As a result, it is increasingly popular to use reward learning algorithms, which attempt to learn a reward function from data. However, the theoretical foundations of reward learning are not yet well-developed. In particular, it is typically not known when a given reward learning algorithm with high probability will learn a reward function that is safe to optimise. This means that reward learning algorithms generally must be evaluated empirically, which is expensive, and that their failure modes are difficult to anticipate in advance. One of the roadblocks to deriving better theoretical guarantees is the lack of good methods for quantifying the difference between reward functions. In this paper we provide a solution to this problem, in the form of a class of pseudometrics on the space of all reward functions that we call STARC (STAndardised Reward Comparison) metrics. We show that STARC metrics induce both an upper and a lower bound on worst-case regret, which implies that our metrics are tight, and that any metric with the same properties must be bilipschitz equivalent to ours. Moreover, we also identify a number of issues with reward metrics proposed by earlier works. Finally, we evaluate our metrics empirically, to demonstrate their practical efficacy. STARC metrics can be used to make both theoretical and empirical analysis of reward learning algorithms both easier and more principled.

Attention has become more attractive in person reidentification (ReID) as it is capable of biasing the allocation of available resources towards the most informative parts of an input signal. However, state-of-the-art works concentrate only on coarse or first-order attention design, e.g. spatial and channels attention, while rarely exploring higher-order attention mechanism. We take a step towards addressing this problem. In this paper, we first propose the High-Order Attention (HOA) module to model and utilize the complex and high-order statistics information in attention mechanism, so as to capture the subtle differences among pedestrians and to produce the discriminative attention proposals. Then, rethinking person ReID as a zero-shot learning problem, we propose the Mixed High-Order Attention Network (MHN) to further enhance the discrimination and richness of attention knowledge in an explicit manner. Extensive experiments have been conducted to validate the superiority of our MHN for person ReID over a wide variety of state-of-the-art methods on three large-scale datasets, including Market-1501, DukeMTMC-ReID and CUHK03-NP. Code is available at http://www.bhchen.cn/.

Subspace representation is a fundamental technique in various fields of machine learning. Analyzing a geometrical relationship among multiple subspaces is essential for understanding subspace series' temporal and/or spatial dynamics. This paper proposes the second-order difference subspace, a higher-order extension of the first-order difference subspace between two subspaces that can analyze the geometrical difference between them. As a preliminary for that, we extend the definition of the first-order difference subspace to the more general setting that two subspaces with different dimensions have an intersection. We then define the second-order difference subspace by combining the concept of first-order difference subspace and principal component subspace (Karcher mean) between two subspaces, motivated by the second-order central difference method. We can understand that the first/second-order difference subspaces correspond to the velocity and acceleration of subspace dynamics from the viewpoint of a geodesic on a Grassmann manifold. We demonstrate the validity and naturalness of our second-order difference subspace by showing numerical results on two applications: temporal shape analysis of a 3D object and time series analysis of a biometric signal.

Diffusion models are able to produce AI-generated images that are almost indistinguishable from real ones. This raises concerns about their potential misuse and poses substantial challenges for detecting them. Many existing detectors rely on reconstruction error -- the difference between the input image and its reconstructed version -- as the basis for distinguishing real from fake images. However, these detectors become less effective as modern AI-generated images become increasingly similar to real ones. To address this challenge, we propose a novel difference-in-difference method. Instead of directly using the reconstruction error (a first-order difference), we compute the difference in reconstruction error -- a second-order difference -- for variance reduction and improving detection accuracy. Extensive experiments demonstrate that our method achieves strong generalization performance, enabling reliable detection of AI-generated images in the era of generative AI.

Post-training quantization (PTQ) offers an efficient approach to compressing large language models (LLMs), significantly reducing memory access and computational costs. Existing compensation-based weight calibration methods often rely on a second-order Taylor expansion to model quantization error, under the assumption that the first-order term is negligible in well-trained full-precision models. However, we reveal that the progressive compensation process introduces accumulated first-order deviations between latent weights and their full-precision counterparts, making this assumption fundamentally flawed. To address this, we propose FOEM, a novel PTQ method that explicitly incorporates first-order gradient terms to improve quantization error compensation. FOEM approximates gradients by performing a first-order Taylor expansion around the pre-quantization weights. This yields an approximation based on the difference between latent and full-precision weights as well as the Hessian matrix. When substituted into the theoretical solution, the formulation eliminates the need to explicitly compute the Hessian, thereby avoiding the high computational cost and limited generalization of backpropagation-based gradient methods. This design introduces only minimal additional computational overhead. Extensive experiments across a wide range of models and benchmarks demonstrate that FOEM consistently outperforms the classical GPTQ method. In 3-bit weight-only quantization, FOEM reduces the perplexity of Llama3-8B by 17.3% and increases the 5-shot MMLU accuracy from 53.8% achieved by GPTAQ to 56.1%. Moreover, FOEM can be seamlessly combined with advanced techniques such as SpinQuant, delivering additional gains under the challenging W4A4KV4 setting and further narrowing the performance gap with full-precision baselines, surpassing existing state-of-the-art methods.

Recent advances in depthwise-separable convolutional neural networks (DS-CNNs) have led to novel architectures, that surpass the performance of classical CNNs, by a considerable scalability and accuracy margin. This paper reveals another striking property of DS-CNN architectures: discernible and explainable patterns emerge in their trained depthwise convolutional kernels in all layers. Through an extensive analysis of millions of trained filters, with different sizes and from various models, we employed unsupervised clustering with autoencoders, to categorize these filters. Astonishingly, the patterns converged into a few main clusters, each resembling the difference of Gaussian (DoG) functions, and their first and second-order derivatives. Notably, we were able to classify over 95\% and 90\% of the filters from state-of-the-art ConvNextV2 and ConvNeXt models, respectively. This finding is not merely a technological curiosity; it echoes the foundational models neuroscientists have long proposed for the vision systems of mammals. Our results thus deepen our understanding of the emergent properties of trained DS-CNNs and provide a bridge between artificial and biological visual processing systems. More broadly, they pave the way for more interpretable and biologically-inspired neural network designs in the future.

In an industrial group like Safran, numerical simulations of physical phenomena are integral to most design processes. At Safran's corporate research center, we enhance these processes by developing fast and reliable surrogate models for various physics. We focus here on two technologies developed in recent years. The first is a physical reduced-order modeling method for non-linear structural mechanics and thermal analysis, used for calculating the lifespan of high-pressure turbine blades and performing heat analysis of high-pressure compressors. The second technology involves learning physics simulations with non-parameterized geometrical variability using classical machine learning tools, such as Gaussian process regression. Finally, we present our contributions to the open-source and open-data community.

We study the problem of (learning) algorithm comparison, where the goal is to find differences between models trained with two different learning algorithms. We begin by formalizing this goal as one of finding distinguishing feature transformations, i.e., input transformations that change the predictions of models trained with one learning algorithm but not the other. We then present ModelDiff, a method that leverages the datamodels framework (Ilyas et al., 2022) to compare learning algorithms based on how they use their training data. We demonstrate ModelDiff through three case studies, comparing models trained with/without data augmentation, with/without pre-training, and with different SGD hyperparameters. Our code is available at https://github.com/MadryLab/modeldiff .

We have tried to reproduce the results of the paper "Natural Language Inference over Interaction Space" submitted to ICLR 2018 conference as part of the ICLR 2018 Reproducibility Challenge. Initially, we were not aware that the code was available, so we started to implement the network from scratch. We have evaluated our version of the model on Stanford NLI dataset and reached 86.38% accuracy on the test set, while the paper claims 88.0% accuracy. The main difference, as we understand it, comes from the optimizers and the way model selection is performed.

We use automated theorem provers to significantly shorten a formal development in higher order set theory. The development includes many standard theorems such as the fundamental theorem of arithmetic and irrationality of square root of two. Higher order automated theorem provers are particularly useful here, since the underlying framework of higher order set theory coincides with the classical extensional higher order logic of (most) higher order automated theorem provers, so no significant translation or encoding is required. Additionally, many subgoals are first order and so first order automated provers often suffice. We compare the performance of different provers on the subgoals generated from the development. We also discuss possibilities for proof reconstruction, i.e., obtaining formal proof terms when an automated theorem prover claims to have proven the subgoal.

This paper considers meta-learning problems, where there is a distribution of tasks, and we would like to obtain an agent that performs well (i.e., learns quickly) when presented with a previously unseen task sampled from this distribution. We analyze a family of algorithms for learning a parameter initialization that can be fine-tuned quickly on a new task, using only first-order derivatives for the meta-learning updates. This family includes and generalizes first-order MAML, an approximation to MAML obtained by ignoring second-order derivatives. It also includes Reptile, a new algorithm that we introduce here, which works by repeatedly sampling a task, training on it, and moving the initialization towards the trained weights on that task. We expand on the results from Finn et al. showing that first-order meta-learning algorithms perform well on some well-established benchmarks for few-shot classification, and we provide theoretical analysis aimed at understanding why these algorithms work.

In the propositional modal (and algebraic) treatment of two-variable first-order logic equality is modelled by a `diagonal' constant, interpreted in square products of universal frames as the identity (also known as the `diagonal') relation. Here we study the decision problem of products of two arbitrary modal logics equipped with such a diagonal. As the presence or absence of equality in two-variable first-order logic does not influence the complexity of its satisfiability problem, one might expect that adding a diagonal to product logics in general is similarly harmless. We show that this is far from being the case, and there can be quite a big jump in complexity, even from decidable to the highly undecidable. Our undecidable logics can also be viewed as new fragments of first- order logic where adding equality changes a decidable fragment to undecidable. We prove our results by a novel application of counter machine problems. While our formalism apparently cannot force reliable counter machine computations directly, the presence of a unique diagonal in the models makes it possible to encode both lossy and insertion-error computations, for the same sequence of instructions. We show that, given such a pair of faulty computations, it is then possible to reconstruct a reliable run from them.

We present Agent-Diff, a novel benchmarking framework for evaluating agentic Large Language Models (LLMs) on real-world tasks that execute code via external APIs. Agentic LLM performance varies due to differences in models, external tool access, prompt structures, and agentic frameworks. Benchmarks must make fundamental trade-offs between a sandboxed approach that controls for variation in software environments and more ecologically valid approaches employing real services. Agent-Diff attempts to capture the desirable features of both of these approaches by including access to the real API interfaces for software services while sandboxing the environment in which calls are made, processed, and evaluated. This approach relies on two key innovations. The first is a novel state-diff contract, which separates process from outcome - rather than fuzzy trace or parameter matching, we define task success as whether the expected change in environment state was achieved. The second is a novel sandbox that provides a standardized scripting layer that all models use to execute code against external APIs (Slack, Box, Linear, Google Calendar). Thus, we can evaluate different agentic LLMs against a standardized set of contracts using a unified sandbox while still evaluating their performance on real-world service interfaces. Using the Agent-Diff framework, we provide benchmarks for nine LLMs across 224 tasks utilizing enterprise software workflows. In addition, we evaluate the robustness of the framework with ablation experiments to assess the contribution of access to API documentation on benchmark performance. Code and data: https://github.com/agent-diff-bench/agent-diff.

We extend JAX with the capability to automatically differentiate higher-order functions (functionals and operators). By representing functions as a generalization of arrays, we seamlessly use JAX's existing primitive system to implement higher-order functions. We present a set of primitive operators that serve as foundational building blocks for constructing several key types of functionals. For every introduced primitive operator, we derive and implement both linearization and transposition rules, aligning with JAX's internal protocols for forward and reverse mode automatic differentiation. This enhancement allows for functional differentiation in the same syntax traditionally use for functions. The resulting functional gradients are themselves functions ready to be invoked in python. We showcase this tool's efficacy and simplicity through applications where functional derivatives are indispensable. The source code of this work is released at https://github.com/sail-sg/autofd .

Deep Learning using the eponymous deep neural networks (DNNs) has become an attractive approach towards various data-based problems of theoretical physics in the past decade. There has been a clear trend to deeper architectures containing increasingly more powerful and involved layers. Contrarily, Taylor coefficients of DNNs still appear mainly in the light of interpretability studies, where they are computed at most to first order. However, especially in theoretical physics numerous problems benefit from accessing higher orders, as well. This gap motivates a general formulation of neural network (NN) Taylor expansions. Restricting our analysis to multilayer perceptrons (MLPs) and introducing quantities we refer to as propagators and vertices, both depending on the MLP's weights and biases, we establish a graph-theoretical approach. Similarly to Feynman rules in quantum field theories, we can systematically assign diagrams containing propagators and vertices to the corresponding partial derivative. Examining this approach for S-wave scattering lengths of shallow potentials, we observe NNs to adapt their derivatives mainly to the leading order of the target function's Taylor expansion. To circumvent this problem, we propose an iterative NN perturbation theory. During each iteration we eliminate the leading order, such that the next-to-leading order can be faithfully learned during the subsequent iteration. After performing two iterations, we find that the first- and second-order Born terms are correctly adapted during the respective iterations. Finally, we combine both results to find a proxy that acts as a machine-learned second-order Born approximation.

We present semantic correctness proofs of automatic differentiation (AD). We consider a forward-mode AD method on a higher order language with algebraic data types, and we characterise it as the unique structure preserving macro given a choice of derivatives for basic operations. We describe a rich semantics for differentiable programming, based on diffeological spaces. We show that it interprets our language, and we phrase what it means for the AD method to be correct with respect to this semantics. We show that our characterisation of AD gives rise to an elegant semantic proof of its correctness based on a gluing construction on diffeological spaces. We explain how this is, in essence, a logical relations argument. Throughout, we show how the analysis extends to AD methods for computing higher order derivatives using a Taylor approximation.

We study the problem of efficiently generating differentially private synthetic data that approximate the statistical properties of an underlying sensitive dataset. In recent years, there has been a growing line of work that approaches this problem using first-order optimization techniques. However, such techniques are restricted to optimizing differentiable objectives only, severely limiting the types of analyses that can be conducted. For example, first-order mechanisms have been primarily successful in approximating statistical queries only in the form of marginals for discrete data domains. In some cases, one can circumvent such issues by relaxing the task's objective to maintain differentiability. However, even when possible, these approaches impose a fundamental limitation in which modifications to the minimization problem become additional sources of error. Therefore, we propose Private-GSD, a private genetic algorithm based on zeroth-order optimization heuristics that do not require modifying the original objective. As a result, it avoids the aforementioned limitations of first-order optimization. We empirically evaluate Private-GSD against baseline algorithms on data derived from the American Community Survey across a variety of statistics--otherwise known as statistical queries--both for discrete and real-valued attributes. We show that Private-GSD outperforms the state-of-the-art methods on non-differential queries while matching accuracy in approximating differentiable ones.

We study the probabilistic modeling performed by Autoregressive Large Language Models (LLMs) through the angle of time directionality, addressing a question first raised in (Shannon, 1951). For large enough models, we empirically find a time asymmetry in their ability to learn natural language: a difference in the average log-perplexity when trying to predict the next token versus when trying to predict the previous one. This difference is at the same time subtle and very consistent across various modalities (language, model size, training time, ...). Theoretically, this is surprising: from an information-theoretic point of view, there should be no such difference. We provide a theoretical framework to explain how such an asymmetry can appear from sparsity and computational complexity considerations, and outline a number of perspectives opened by our results.

Uncertainty quantification has received increasing attention in machine learning in the recent past. In particular, a distinction between aleatoric and epistemic uncertainty has been found useful in this regard. The latter refers to the learner's (lack of) knowledge and appears to be especially difficult to measure and quantify. In this paper, we analyse a recent proposal based on the idea of a second-order learner, which yields predictions in the form of distributions over probability distributions. While standard (first-order) learners can be trained to predict accurate probabilities, namely by minimising suitable loss functions on sample data, we show that loss minimisation does not work for second-order predictors: The loss functions proposed for inducing such predictors do not incentivise the learner to represent its epistemic uncertainty in a faithful way.

We present semantic correctness proofs of Automatic Differentiation (AD). We consider a forward-mode AD method on a higher order language with algebraic data types, and we characterise it as the unique structure preserving macro given a choice of derivatives for basic operations. We describe a rich semantics for differentiable programming, based on diffeological spaces. We show that it interprets our language, and we phrase what it means for the AD method to be correct with respect to this semantics. We show that our characterisation of AD gives rise to an elegant semantic proof of its correctness based on a gluing construction on diffeological spaces. We explain how this is, in essence, a logical relations argument. Finally, we sketch how the analysis extends to other AD methods by considering a continuation-based method.

How do two sets of images differ? Discerning set-level differences is crucial for understanding model behaviors and analyzing datasets, yet manually sifting through thousands of images is impractical. To aid in this discovery process, we explore the task of automatically describing the differences between two sets of images, which we term Set Difference Captioning. This task takes in image sets D_A and D_B, and outputs a description that is more often true on D_A than D_B. We outline a two-stage approach that first proposes candidate difference descriptions from image sets and then re-ranks the candidates by checking how well they can differentiate the two sets. We introduce VisDiff, which first captions the images and prompts a language model to propose candidate descriptions, then re-ranks these descriptions using CLIP. To evaluate VisDiff, we collect VisDiffBench, a dataset with 187 paired image sets with ground truth difference descriptions. We apply VisDiff to various domains, such as comparing datasets (e.g., ImageNet vs. ImageNetV2), comparing classification models (e.g., zero-shot CLIP vs. supervised ResNet), summarizing model failure modes (supervised ResNet), characterizing differences between generative models (e.g., StableDiffusionV1 and V2), and discovering what makes images memorable. Using VisDiff, we are able to find interesting and previously unknown differences in datasets and models, demonstrating its utility in revealing nuanced insights.

We propose a new definition of higher-order DisCoCat (categorical compositional distributional) models where the meaning of a word is not a diagram, but a diagram-valued higher-order function. Our models can be seen as a variant of Montague semantics based on a lambda calculus where the primitives act on string diagrams rather than logical formulae. As a special case, we show how to translate from the Lambek calculus into Peirce's system beta for first-order logic. This allows us to give a purely diagrammatic treatment of higher-order and non-linear processes in natural language semantics: adverbs, prepositions, negation and quantifiers. The theoretical definition presented in this article comes with a proof-of-concept implementation in DisCoPy, the Python library for string diagrams.

Many theoretical results in deep learning can be traced to symmetry or equivariance of neural networks under parameter transformations. However, existing analyses are typically problem-specific and focus on first-order consequences such as conservation laws, while the implications for second-order structure remain less understood. We develop a general equivariance toolbox that yields coupled first- and second-order constraints on learning dynamics. The framework extends classical Noether-type analyses in three directions: from gradient constraints to Hessian constraints, from symmetry to general equivariance, and from continuous to discrete transformations. At the first order, our framework unifies conservation laws and implicit-bias relations as special cases of a single identity. At the second order, it provides structural predictions about curvature: which directions are flat or sharp, how the gradient aligns with Hessian eigenspaces, and how the loss landscape geometry reflects the underlying transformation structure. We illustrate the framework through several applications, recovering known results while also deriving new characterizations that connect transformation structure to modern empirical observations about optimization geometry.

This tutorial gives a concise overview of existing PAC-Bayesian theory focusing on three generalization bounds. The first is an Occam bound which handles rules with finite precision parameters and which states that generalization loss is near training loss when the number of bits needed to write the rule is small compared to the sample size. The second is a PAC-Bayesian bound providing a generalization guarantee for posterior distributions rather than for individual rules. The PAC-Bayesian bound naturally handles infinite precision rule parameters, L_2 regularization, {\em provides a bound for dropout training}, and defines a natural notion of a single distinguished PAC-Bayesian posterior distribution. The third bound is a training-variance bound --- a kind of bias-variance analysis but with bias replaced by expected training loss. The training-variance bound dominates the other bounds but is more difficult to interpret. It seems to suggest variance reduction methods such as bagging and may ultimately provide a more meaningful analysis of dropouts.

To overcome the overparameterized problem in Pre-trained Language Models (PLMs), pruning is widely used as a simple and straightforward compression method by directly removing unimportant weights. Previous first-order methods successfully compress PLMs to extremely high sparsity with little performance drop. These methods, such as movement pruning, use first-order information to prune PLMs while fine-tuning the remaining weights. In this work, we argue fine-tuning is redundant for first-order pruning, since first-order pruning is sufficient to converge PLMs to downstream tasks without fine-tuning. Under this motivation, we propose Static Model Pruning (SMP), which only uses first-order pruning to adapt PLMs to downstream tasks while achieving the target sparsity level. In addition, we also design a new masking function and training objective to further improve SMP. Extensive experiments at various sparsity levels show SMP has significant improvements over first-order and zero-order methods. Unlike previous first-order methods, SMP is also applicable to low sparsity and outperforms zero-order methods. Meanwhile, SMP is more parameter efficient than other methods due to it does not require fine-tuning.

Gradient-free/zeroth-order methods for black-box convex optimization have been extensively studied in the last decade with the main focus on oracle calls complexity. In this paper, besides the oracle complexity, we focus also on iteration complexity, and propose a generic approach that, based on optimal first-order methods, allows to obtain in a black-box fashion new zeroth-order algorithms for non-smooth convex optimization problems. Our approach not only leads to optimal oracle complexity, but also allows to obtain iteration complexity similar to first-order methods, which, in turn, allows to exploit parallel computations to accelerate the convergence of our algorithms. We also elaborate on extensions for stochastic optimization problems, saddle-point problems, and distributed optimization.

Automatic Differentiation (AD) has become a dominant technique in ML. AD frameworks have first been implemented for imperative languages using tapes. Meanwhile, functional implementations of AD have been developed, often based on dual numbers, which are close to the formal specification of differentiation and hence easier to prove correct. But these papers have focussed on correctness not efficiency. Recently, it was shown how an approach using dual numbers could be made efficient through the right optimizations. Optimizations are highly dependent on order, as one optimization can enable another. It can therefore be useful to have fine-grained control over the scheduling of optimizations. One method expresses compiler optimizations as rewrite rules, whose application can be combined and controlled using strategy languages. Previous work describes the use of term rewriting and strategies to generate high-performance code in a compiler for a functional language. In this work, we implement dual numbers AD in a functional array programming language using rewrite rules and strategy combinators for optimization. We aim to combine the elegance of differentiation using dual numbers with a succinct expression of the optimization schedule using a strategy language. We give preliminary evidence suggesting the viability of the approach on a micro-benchmark.

We present a new algorithm to optimize distributions defined implicitly by parameterized stochastic diffusions. Doing so allows us to modify the outcome distribution of sampling processes by optimizing over their parameters. We introduce a general framework for first-order optimization of these processes, that performs jointly, in a single loop, optimization and sampling steps. This approach is inspired by recent advances in bilevel optimization and automatic implicit differentiation, leveraging the point of view of sampling as optimization over the space of probability distributions. We provide theoretical guarantees on the performance of our method, as well as experimental results demonstrating its effectiveness in real-world settings.

This work proposes a Momentum-Enabled Kronecker-Factor-Based Optimizer Using Rank-1 updates, called MKOR, that improves the training time and convergence properties of deep neural networks (DNNs). Second-order techniques, while enjoying higher convergence rates vs first-order counterparts, have cubic complexity with respect to either the model size and/or the training batch size. Hence they exhibit poor scalability and performance in transformer models, e.g. large language models (LLMs), because the batch sizes in these models scale by the attention mechanism sequence length, leading to large model size and batch sizes. MKOR's complexity is quadratic with respect to the model size, alleviating the computation bottlenecks in second-order methods. Because of their high computation complexity, state-of-the-art implementations of second-order methods can only afford to update the second order information infrequently, and thus do not fully exploit the promise of better convergence from these updates. By reducing the communication complexity of the second-order updates as well as achieving a linear communication complexity, MKOR increases the frequency of second order updates. We also propose a hybrid version of MKOR (called MKOR-H) that mid-training falls backs to a first order optimizer if the second order updates no longer accelerate convergence. Our experiments show that MKOR outperforms state -of-the-art first order methods, e.g. the LAMB optimizer, and best implementations of second-order methods, i.e. KAISA/KFAC, up to 2.57x and 1.85x respectively on BERT-Large-Uncased on 64 GPUs.

Deep learning optimizers are often motivated through a mix of convex and approximate second-order theory. We select three such methods -- Adam, Shampoo and Prodigy -- and argue that each method can instead be understood as a squarely first-order method without convexity assumptions. In fact, after switching off exponential moving averages, each method is equivalent to steepest descent under a particular norm. By generalizing this observation, we chart a new design space for training algorithms. Different operator norms should be assigned to different tensors based on the role that the tensor plays within the network. For example, while linear and embedding layers may have the same weight space of R^{mtimes n}, these layers play different roles and should be assigned different norms. We hope that this idea of carefully metrizing the neural architecture might lead to more stable, scalable and indeed faster training.

This paper presents the Functional Machine Calculus (FMC) as a simple model of higher-order computation with "reader/writer" effects: higher-order mutable store, input/output, and probabilistic and non-deterministic computation. The FMC derives from the lambda-calculus by taking the standard operational perspective of a call-by-name stack machine as primary, and introducing two natural generalizations. One, "locations", introduces multiple stacks, which each may represent an effect and so enable effect operators to be encoded into the abstraction and application constructs of the calculus. The second, "sequencing", is known from kappa-calculus and concatenative programming languages, and introduces the imperative notions of "skip" and "sequence". This enables the encoding of reduction strategies, including call-by-value lambda-calculus and monadic constructs. The encoding of effects into generalized abstraction and application means that standard results from the lambda-calculus may carry over to effects. The main result is confluence, which is possible because encoded effects reduce algebraically rather than operationally. Reduction generates the familiar algebraic laws for state, and unlike in the monadic setting, reader/writer effects combine seamlessly. A system of simple types confers termination of the machine.

When trying to gain better visibility into a machine learning model in order to understand and mitigate the associated risks, a potentially valuable source of evidence is: which training examples most contribute to a given behavior? Influence functions aim to answer a counterfactual: how would the model's parameters (and hence its outputs) change if a given sequence were added to the training set? While influence functions have produced insights for small models, they are difficult to scale to large language models (LLMs) due to the difficulty of computing an inverse-Hessian-vector product (IHVP). We use the Eigenvalue-corrected Kronecker-Factored Approximate Curvature (EK-FAC) approximation to scale influence functions up to LLMs with up to 52 billion parameters. In our experiments, EK-FAC achieves similar accuracy to traditional influence function estimators despite the IHVP computation being orders of magnitude faster. We investigate two algorithmic techniques to reduce the cost of computing gradients of candidate training sequences: TF-IDF filtering and query batching. We use influence functions to investigate the generalization patterns of LLMs, including the sparsity of the influence patterns, increasing abstraction with scale, math and programming abilities, cross-lingual generalization, and role-playing behavior. Despite many apparently sophisticated forms of generalization, we identify a surprising limitation: influences decay to near-zero when the order of key phrases is flipped. Overall, influence functions give us a powerful new tool for studying the generalization properties of LLMs.

We discuss the numerical solution of initial value problems for varepsilon^2,varphi''+a(x),varphi=0 in the highly oscillatory regime, i.e., with a(x)>0 and 0<varepsilonll 1. We analyze and implement an approximate solution based on the well-known WKB-ansatz. The resulting approximation error is of magnitude O(varepsilon^{N}) where N refers to the truncation order of the underlying asymptotic series. When the optimal truncation order N_{opt} is chosen, the error behaves like O(varepsilon^{-2}exp(-cvarepsilon^{-1})) with some c>0.

All current formulations of thermodynamics invoke some form of coarse-graining or ensembles as the supposed link between their own laws and the microscopic laws of motion. They deal only with ensemble-averages, expectation values, macroscopic limits, infinite heat baths, etc., not with the details of physical variables of individual microscopic systems. They are consistent with the laws of motion for finite systems only in certain approximations, which improve with increasing scale, given various assumptions about initial conditions which are neither specified precisely nor even thought to hold exactly in nature. Here I propose a new formulation of the zeroth, first and second laws, improving upon the axiomatic approach to thermodynamics (Carath\'eodory, 1909; Lieb & Yngvason, 1999), via the principles of the recently proposed constructor theory. Specifically, I provide a non-approximative, scale-independent formulation of 'adiabatic accessibility'; this in turn provides a non-approximative, scale-independent distinction between work and heat and reveals an unexpected connection between information theory and the first law of thermodynamics (not just the second). It also achieves the long-sought unification of the axiomatic approach with Kelvin's.

It is well known that accurate probabilistic predictors can be trained through empirical risk minimisation with proper scoring rules as loss functions. While such learners capture so-called aleatoric uncertainty of predictions, various machine learning methods have recently been developed with the goal to let the learner also represent its epistemic uncertainty, i.e., the uncertainty caused by a lack of knowledge and data. An emerging branch of the literature proposes the use of a second-order learner that provides predictions in terms of distributions on probability distributions. However, recent work has revealed serious theoretical shortcomings for second-order predictors based on loss minimisation. In this paper, we generalise these findings and prove a more fundamental result: There seems to be no loss function that provides an incentive for a second-order learner to faithfully represent its epistemic uncertainty in the same manner as proper scoring rules do for standard (first-order) learners. As a main mathematical tool to prove this result, we introduce the generalised notion of second-order scoring rules.

In this paper, we study the role of initialization in Low Rank Adaptation (LoRA) as originally introduced in Hu et al. (2021). Essentially, to start from the pretrained model as initialization for finetuning, one can either initialize B to zero and A to random (default initialization in PEFT package), or vice-versa. In both cases, the product BA is equal to zero at initialization, which makes finetuning starts from the pretrained model. These two initialization schemes are seemingly similar. They should in-principle yield the same performance and share the same optimal learning rate. We demonstrate that this is an incorrect intuition and that the first scheme (initializing B to zero and A to random) on average yields better performance compared to the other scheme. Our theoretical analysis shows that the reason behind this might be that the first initialization allows the use of larger learning rates (without causing output instability) compared to the second initialization, resulting in more efficient learning of the first scheme. We validate our results with extensive experiments on LLMs.

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

The commitment to single-precision floating-point arithmetic is widespread in the deep learning community. To evaluate whether this commitment is justified, the influence of computing precision (single and double precision) on the optimization performance of the Conjugate Gradient (CG) method (a second-order optimization algorithm) and RMSprop (a first-order algorithm) has been investigated. Tests of neural networks with one to five fully connected hidden layers and moderate or strong nonlinearity with up to 4 million network parameters have been optimized for Mean Square Error (MSE). The training tasks have been set up so that their MSE minimum was known to be zero. Computing experiments have disclosed that single-precision can keep up (with superlinear convergence) with double-precision as long as line search finds an improvement. First-order methods such as RMSprop do not benefit from double precision. However, for moderately nonlinear tasks, CG is clearly superior. For strongly nonlinear tasks, both algorithm classes find only solutions fairly poor in terms of mean square error as related to the output variance. CG with double floating-point precision is superior whenever the solutions have the potential to be useful for the application goal.

Code embeddings capture the semantic representations of code and are crucial for various code-related large language model (LLM) applications, such as code search. Previous training primarily relies on optimizing the InfoNCE loss by comparing positive natural language (NL)-code pairs with in-batch negatives. However, due to the sparse nature of code contexts, training solely by comparing the major differences between positive and negative pairs may fail to capture deeper semantic nuances. To address this issue, we propose a novel order-augmented strategy for improved code search (OASIS). It leverages order-based similarity labels to train models to capture subtle differences in similarity among negative pairs. Extensive benchmark evaluations demonstrate that our OASIS model significantly outperforms previous state-of-the-art models focusing solely on major positive-negative differences. It underscores the value of exploiting subtle differences among negative pairs with order labels for effective code embedding training.

Gradients can be employed for sensitivity analysis. Here, we leverage the advantages of the Loss Landscape to comprehend which independent variables impact the dependent variable. We seek to grasp the loss landscape by utilizing first, second, and third derivatives through automatic differentiation. we know that Spearman's rank correlation coefficient can detect the monotonic relationship between two variables. However, I have found that second-order gradients, with certain configurations and parameters, provide information that can be visualized similarly to Spearman results, In this approach, we incorporate a loss function with an activation function, resulting in a non-linear pattern. Each exploration of the loss landscape through retraining yields new valuable information. Furthermore, the first and third derivatives are also beneficial, as they indicate the extent to which independent variables influence the dependent variable.

We show that feedforward neural networks with ReLU activation generalize on low complexity data, suitably defined. Given i.i.d. data generated from a simple programming language, the minimum description length (MDL) feedforward neural network which interpolates the data generalizes with high probability. We define this simple programming language, along with a notion of description length of such networks. We provide several examples on basic computational tasks, such as checking primality of a natural number, and more. For primality testing, our theorem shows the following. Suppose that we draw an i.i.d. sample of Theta(N^{delta}ln N) numbers uniformly at random from 1 to N, where deltain (0,1). For each number x_i, let y_i = 1 if x_i is a prime and 0 if it is not. Then with high probability, the MDL network fitted to this data accurately answers whether a newly drawn number between 1 and N is a prime or not, with test error leq O(N^{-delta}). Note that the network is not designed to detect primes; minimum description learning discovers a network which does so.

In order to properly train a machine learning model, data must be properly collected. To guarantee a proper data collection, verifying that the collected data set holds certain properties is a possible solution. For example, guaranteeing that the data set contains samples across the whole input space, or that the data set is balanced w.r.t. different classes. We present a formal approach for verifying a set of arbitrarily stated properties over a data set. The proposed approach relies on the transformation of the data set into a first order logic formula, which can be later verified w.r.t. the different properties also stated in the same logic. A prototype tool, which uses the z3 solver, has been developed; the prototype can take as an input a set of properties stated in a formal language and formally verify a given data set w.r.t. to the given set of properties. Preliminary experimental results show the feasibility and performance of the proposed approach, and furthermore the flexibility for expressing properties of interest.

This book introduces the mathematical foundations and techniques that lead to the development and analysis of many of the algorithms that are used in machine learning. It starts with an introductory chapter that describes notation used throughout the book and serve at a reminder of basic concepts in calculus, linear algebra and probability and also introduces some measure theoretic terminology, which can be used as a reading guide for the sections that use these tools. The introductory chapters also provide background material on matrix analysis and optimization. The latter chapter provides theoretical support to many algorithms that are used in the book, including stochastic gradient descent, proximal methods, etc. After discussing basic concepts for statistical prediction, the book includes an introduction to reproducing kernel theory and Hilbert space techniques, which are used in many places, before addressing the description of various algorithms for supervised statistical learning, including linear methods, support vector machines, decision trees, boosting, or neural networks. The subject then switches to generative methods, starting with a chapter that presents sampling methods and an introduction to the theory of Markov chains. The following chapter describe the theory of graphical models, an introduction to variational methods for models with latent variables, and to deep-learning based generative models. The next chapters focus on unsupervised learning methods, for clustering, factor analysis and manifold learning. The final chapter of the book is theory-oriented and discusses concentration inequalities and generalization bounds.

The evolution of video generation techniques, such as Sora, has made it increasingly easy to produce high-fidelity AI-generated videos, raising public concern over the dissemination of synthetic content. However, existing detection methodologies remain limited by their insufficient exploration of temporal artifacts in synthetic videos. To bridge this gap, we establish a theoretical framework through second-order dynamical analysis under Newtonian mechanics, subsequently extending the Second-order Central Difference features tailored for temporal artifact detection. Building on this theoretical foundation, we reveal a fundamental divergence in second-order feature distributions between real and AI-generated videos. Concretely, we propose Detection by Difference of Differences (D3), a novel training-free detection method that leverages the above second-order temporal discrepancies. We validate the superiority of our D3 on 4 open-source datasets (Gen-Video, VideoPhy, EvalCrafter, VidProM), 40 subsets in total. For example, on GenVideo, D3 outperforms the previous best method by 10.39% (absolute) mean Average Precision. Additional experiments on time cost and post-processing operations demonstrate D3's exceptional computational efficiency and strong robust performance. Our code is available at https://github.com/Zig-HS/D3.

This course, intended for undergraduates familiar with elementary calculus and linear algebra, introduces the extension of differential calculus to functions on more general vector spaces, such as functions that take as input a matrix and return a matrix inverse or factorization, derivatives of ODE solutions, and even stochastic derivatives of random functions. It emphasizes practical computational applications, such as large-scale optimization and machine learning, where derivatives must be re-imagined in order to be propagated through complicated calculations. The class also discusses efficiency concerns leading to "adjoint" or "reverse-mode" differentiation (a.k.a. "backpropagation"), and gives a gentle introduction to modern automatic differentiation (AD) techniques.

This paper presents the Relational Machine Calculus (RMC): a simple, foundational model of first-order relational programming. The RMC originates from the Functional Machine Calculus (FMC), which generalizes the lambda-calculus and its standard call-by-name stack machine in two directions. One, "locations", introduces multiple stacks, which enable effect operators to be encoded into the abstraction and application constructs. The second, "sequencing", introduces the imperative notions of "skip" and "sequence", similar to kappa-calculus and concatenative programming languages. The key observation of the RMC is that the first-order fragment of the FMC exhibits a latent duality which, given a simple decomposition of the relevant constructors, can be concretely expressed as an involution on syntax. Semantically, this gives rise to a sound and complete calculus for string diagrams of Frobenius monoids. We consider unification as the corresponding symmetric generalization of beta-reduction. By further including standard operators of Kleene algebra, the RMC embeds a range of computational models: the kappa-calculus, logic programming, automata, Interaction Nets, and Petri Nets, among others. These embeddings preserve operational semantics, which for the RMC is again given by a generalization of the standard stack machine for the lambda-calculus. The equational theory of the RMC (which supports reasoning about its operational semantics) is conservative over both the first-order lambda-calculus and Kleene algebra, and can be oriented to give a confluent reduction relation.

First-order logic (FOL) reasoning, which involves sequential deduction, is pivotal for intelligent systems and serves as a valuable task for evaluating reasoning capabilities, particularly in chain-of-thought (CoT) contexts. Existing benchmarks often rely on extensive human annotation or handcrafted templates, making it difficult to achieve the necessary complexity, scalability, and diversity for robust evaluation. To address these limitations, we propose a novel framework called ProverGen that synergizes the generative strengths of Large Language Models (LLMs) with the rigor and precision of symbolic provers, enabling the creation of a scalable, diverse, and high-quality FOL reasoning dataset, ProverQA. ProverQA is also distinguished by its inclusion of accessible and logically coherent intermediate reasoning steps for each problem. Our evaluation shows that state-of-the-art LLMs struggle to solve ProverQA problems, even with CoT prompting, highlighting the dataset's challenging nature. We also finetune Llama3.1-8B-Instruct on a separate training set generated by our framework. The finetuned model demonstrates consistent improvements on both in-distribution and out-of-distribution test sets, suggesting the value of our proposed data generation framework. Code available at: https://github.com/opendatalab/ProverGen

Algorithmic fairness has conventionally adopted the mathematically convenient perspective of racial color-blindness (i.e., difference unaware treatment). However, we contend that in a range of important settings, group difference awareness matters. For example, differentiating between groups may be necessary in legal contexts (e.g., the U.S. compulsory draft applies to men but not women) and harm assessments (e.g., referring to girls as ``terrorists'' may be less harmful than referring to Muslim people as such). Thus, in contrast to most fairness work, we study fairness through the perspective of treating people differently -- when it is contextually appropriate to. We first introduce an important distinction between descriptive (fact-based), normative (value-based), and correlation (association-based) benchmarks. This distinction is significant because each category requires separate interpretation and mitigation tailored to its specific characteristics. Then, we present a benchmark suite composed of eight different scenarios for a total of 16k questions that enables us to assess difference awareness. Finally, we show results across ten models that demonstrate difference awareness is a distinct dimension to fairness where existing bias mitigation strategies may backfire.

This paper focuses on the problem of constrained stochastic optimization. A zeroth order Frank-Wolfe algorithm is proposed, which in addition to the projection-free nature of the vanilla Frank-Wolfe algorithm makes it gradient free. Under convexity and smoothness assumption, we show that the proposed algorithm converges to the optimal objective function at a rate Oleft(1/T^{1/3}right), where T denotes the iteration count. In particular, the primal sub-optimality gap is shown to have a dimension dependence of Oleft(d^{1/3}right), which is the best known dimension dependence among all zeroth order optimization algorithms with one directional derivative per iteration. For non-convex functions, we obtain the Frank-Wolfe gap to be Oleft(d^{1/3}T^{-1/4}right). Experiments on black-box optimization setups demonstrate the efficacy of the proposed algorithm.

From a first-principles perspective, it may seem odd that the strongest results in foundation model fine-tuning (FT) are achieved via a relatively complex, two-stage training procedure. Specifically, one first trains a reward model (RM) on some dataset (e.g. human preferences) before using it to provide online feedback as part of a downstream reinforcement learning (RL) procedure, rather than directly optimizing the policy parameters on the dataset via offline maximum likelihood estimation. In fact, from an information-theoretic perspective, we can only lose information via passing through a reward model and cannot create any new information via on-policy sampling. To explain this discrepancy, we scrutinize several hypotheses on the value of RL in FT through both theoretical and empirical lenses. Of the hypotheses considered, we find the most support for the explanation that on problems with a generation-verification gap, the combination of the ease of learning the relatively simple RM (verifier) from the preference data, coupled with the ability of the downstream RL procedure to then filter its search space to the subset of policies (generators) that are optimal for relatively simple verifiers is what leads to the superior performance of online FT.

We consider in this work quantities that can be obtained as limits of powers of parametrized matrices, for instance the inverse matrix or the logarithm of the determinant. Under the assumption of affine dependence in the parameters, we use the Empirical Interpolation Method (EIM) to derive an approximation for powers of these matrices, from which we derive a nonintrusive approximation for the aforementioned limits. We derive upper bounds of the error made by the obtained formula. Finally, numerical comparisons with classical intrusive and nonintrusive approximation techniques are provided: in the considered test-cases, our algorithm performs well compared to the nonintrusive ones.

As first-order optimization methods become the method of choice for solving large-scale optimization problems, optimization solvers based on first-order algorithms are being built. Such general-purpose solvers must robustly detect infeasible or misspecified problem instances, but the computational complexity of first-order methods for doing so has yet to be formally studied. In this work, we characterize the optimal accelerated rate of infeasibility detection. We show that the standard fixed-point iteration achieves a O(1/k^2) and O(1/k) rates, respectively, on the normalized iterates and the fixed-point residual converging to the infimal displacement vector, while the accelerated fixed-point iteration achieves O(1/k^2) and mathcal{O}(1/k^2) rates. We then provide a matching complexity lower bound to establish that Theta(1/k^2) is indeed the optimal accelerated rate.

Iterative optimization is central to modern artificial intelligence (AI) and provides a crucial framework for understanding adaptive systems. This review provides a unified perspective on this subject, bridging classic theory with neural network training and biological learning. Although gradient-based methods, powered by the efficient but biologically implausible backpropagation (BP), dominate machine learning, their computational demands can hinder scalability in high-dimensional settings. In contrast, derivative-free or zeroth-order (ZO) optimization feature computationally lighter approaches that rely only on function evaluations and randomness. While generally less sample efficient, recent breakthroughs demonstrate that modern ZO methods can effectively approximate gradients and achieve performance competitive with BP in neural network models. This ZO paradigm is also particularly relevant for biology. Its core principles of random exploration (probing) and feedback-guided adaptation (reinforcing) parallel key mechanisms of biological learning, offering a mathematically principled perspective on how the brain learns. In this review, we begin by categorizing optimization approaches based on the order of derivative information they utilize, ranging from first-, second-, and higher-order gradient-based to ZO methods. We then explore how these methods are adapted to the unique challenges of neural network training and the resulting learning dynamics. Finally, we build upon these insights to view biological learning through an optimization lens, arguing that a ZO paradigm leverages the brain's intrinsic noise as a computational resource. This framework not only illuminates our understanding of natural intelligence but also holds vast implications for neuromorphic hardware, helping us design fast and energy-efficient AI systems that exploit intrinsic hardware noise.

Understanding and analyzing markets is crucial, yet analytical equilibrium solutions remain largely infeasible. Recent breakthroughs in equilibrium computation rely on zeroth-order policy gradient estimation. These approaches commonly suffer from high variance and are computationally expensive. The use of fully differentiable simulators would enable more efficient gradient estimation. However, the discrete allocation of goods in economic simulations is a non-differentiable operation. This renders the first-order Monte Carlo gradient estimator inapplicable and the learning feedback systematically misleading. We propose a novel smoothing technique that creates a surrogate market game, in which first-order methods can be applied. We provide theoretical bounds on the resulting bias which justifies solving the smoothed game instead. These bounds also allow choosing the smoothing strength a priori such that the resulting estimate has low variance. Furthermore, we validate our approach via numerous empirical experiments. Our method theoretically and empirically outperforms zeroth-order methods in approximation quality and computational efficiency.

This paper is an extended and reworked version of a short course given by the author at ''Uzbekistan-Ukrainian readings in stochastic processes'', Tashkent-Kyiv, 2022, and was prepared for a special issue of ''Theory of stochastic processes'', devoted to publishing lecture notes from the aforementioned workshop. The survey is devoted to operator splitting methods in the abstract formulation and their applications in probability. While the survey is focused on multiplicative methods, the BCH formula is used to discuss exponential splitting methods and a short informal introduction to additive splitting is presented. We introduce frameworks and available deterministic and probabilistic results and concentrate on constructing a wide picture of the field of operator splitting methods, providing a rigorous description in the setting of abstract Cauchy problems and an informal discussion for further and parallel advances. Some limitations and common difficulties are listed, as well as examples of works that provide solutions or hints. No new results are given. The bibliography contains illustrative deterministic examples and a selection of probability-related works.

Recent model editing techniques promise to mitigate the problem of memorizing false or outdated associations during LLM training. However, we show that these techniques can introduce large unwanted side effects which are not detected by existing specificity benchmarks. We extend the existing CounterFact benchmark to include a dynamic component and dub our benchmark CounterFact+. Additionally, we extend the metrics used for measuring specificity by a principled KL divergence-based metric. We use this improved benchmark to evaluate recent model editing techniques and find that they suffer from low specificity. Our findings highlight the need for improved specificity benchmarks that identify and prevent unwanted side effects.

Understanding the abilities of LLMs to reason about natural language plans, such as instructional text and recipes, is critical to reliably using them in decision-making systems. A fundamental aspect of plans is the temporal order in which their steps needs to be executed, which reflects the underlying causal dependencies between them. We introduce CaT-Bench, a benchmark of Step Order Prediction questions, which test whether a step must necessarily occur before or after another in cooking recipe plans. We use this to evaluate how well frontier LLMs understand causal and temporal dependencies. We find that SOTA LLMs are underwhelming (best zero-shot is only 0.59 in F1), and are biased towards predicting dependence more often, perhaps relying on temporal order of steps as a heuristic. While prompting for explanations and using few-shot examples improve performance, the best F1 result is only 0.73. Further, human evaluation of explanations along with answer correctness show that, on average, humans do not agree with model reasoning. Surprisingly, we also find that explaining after answering leads to better performance than normal chain-of-thought prompting, and LLM answers are not consistent across questions about the same step pairs. Overall, results show that LLMs' ability to detect dependence between steps has significant room for improvement.

In this paper, we develop an approximation scheme for solving bilevel programs with equilibrium constraints, which are generally difficult to solve. Among other things, calculating the first-order derivative in such a problem requires differentiation across the hierarchy, which is computationally intensive, if not prohibitive. To bypass the hierarchy, we propose to bound such bilevel programs, equivalent to multiple-followers Stackelberg games, with two new hierarchy-free problems: a T-step Cournot game and a T-step monopoly model. Since they are standard equilibrium or optimization problems, both can be efficiently solved via first-order methods. Importantly, we show that the bounds provided by these problems -- the upper bound by the T-step Cournot game and the lower bound by the T-step monopoly model -- can be made arbitrarily tight by increasing the step parameter T for a wide range of problems. We prove that a small T usually suffices under appropriate conditions to reach an approximation acceptable for most practical purposes. Eventually, the analytical insights are highlighted through numerical examples.

In this work, we study first-order algorithms for solving Bilevel Optimization (BO) where the objective functions are smooth but possibly nonconvex in both levels and the variables are restricted to closed convex sets. As a first step, we study the landscape of BO through the lens of penalty methods, in which the upper- and lower-level objectives are combined in a weighted sum with penalty parameter sigma > 0. In particular, we establish a strong connection between the penalty function and the hyper-objective by explicitly characterizing the conditions under which the values and derivatives of the two must be O(sigma)-close. A by-product of our analysis is the explicit formula for the gradient of hyper-objective when the lower-level problem has multiple solutions under minimal conditions, which could be of independent interest. Next, viewing the penalty formulation as O(sigma)-approximation of the original BO, we propose first-order algorithms that find an epsilon-stationary solution by optimizing the penalty formulation with sigma = O(epsilon). When the perturbed lower-level problem uniformly satisfies the small-error proximal error-bound (EB) condition, we propose a first-order algorithm that converges to an epsilon-stationary point of the penalty function, using in total O(epsilon^{-3}) and O(epsilon^{-7}) accesses to first-order (stochastic) gradient oracles when the oracle is deterministic and oracles are noisy, respectively. Under an additional assumption on stochastic oracles, we show that the algorithm can be implemented in a fully {\it single-loop} manner, i.e., with O(1) samples per iteration, and achieves the improved oracle-complexity of O(epsilon^{-3}) and O(epsilon^{-5}), respectively.

Large Language Models (LLMs) have become essential in many Natural Language Processing (NLP) tasks, leveraging extensive pre-training and fine-tuning to achieve high accuracy. However, like humans, LLMs exhibit biases, particularly positional biases such as primacy and recency effects, which can influence the accuracy of the answers. The primacy effect-where items presented first are more likely to be remembered or selected-plays a key role in Multiple Choice Question Answering (MCQA), where the order of answer options can affect prediction outcomes. This study focuses on primacy bias in fine-tuned LLMs: We first show that fine-tuning amplifies this bias, probably due to exposure to human-like patterns. Hence, we strategically leverage this effect by reordering response options based on semantic similarity to the query, without requiring knowledge of the correct answer. Our experimental results show that this approach significantly improves performance in MCQA. More generally, our findings underscore the dual nature of biases as both challenges and opportunities, offering insights for bias-aware model design and NLP applications.

We introduce the finite-horizon first-order rank profile of a language L subseteq Σ^*: the least quantifier rank needed by an FO[<] sentence to classify membership in L correctly on all words of length at most n. The invariant measures quantifier depth only; formula size is deliberately not bounded. First, we prove a rank calculus that is independent of regularity. Every language satisfies ρ_L(n) le lceil log_2 n rceil + 4, via balanced first-order distance formulas and exact-word definitions. Moreover, sup_n ρ_L(n) < infty holds exactly when L is globally FO[<]-definable, and the supremum equals the minimum quantifier rank of such a definition. Second, for regular languages we prove a sharp aperiodicity gap: if the syntactic monoid of L is aperiodic, then ρ_L(n) = O(1); otherwise ρ_L(n) = log_2 n + O_L(1). The lower bound extracts a nontrivial cyclic component from the syntactic monoid and combines it with an Ehrenfeucht-Fraisse power lemma for long repetitions of a fixed word. Thus, for full FO[<] quantifier rank, regular languages admit no intermediate finite-horizon growth between bounded and logarithmic rank.

Tests that cause spurious failures without any code changes, i.e., flaky tests, hamper regression testing, increase maintenance costs, may shadow real bugs, and decrease trust in tests. While the prevalence and importance of flakiness is well established, prior research focused on Java projects, thus raising the question of how the findings generalize. In order to provide a better understanding of the role of flakiness in software development beyond Java, we empirically study the prevalence, causes, and degree of flakiness within software written in Python, one of the currently most popular programming languages. For this, we sampled 22352 open source projects from the popular PyPI package index, and analyzed their 876186 test cases for flakiness. Our investigation suggests that flakiness is equally prevalent in Python as it is in Java. The reasons, however, are different: Order dependency is a much more dominant problem in Python, causing 59% of the 7571 flaky tests in our dataset. Another 28% were caused by test infrastructure problems, which represent a previously undocumented cause of flakiness. The remaining 13% can mostly be attributed to the use of network and randomness APIs by the projects, which is indicative of the type of software commonly written in Python. Our data also suggests that finding flaky tests requires more runs than are often done in the literature: A 95% confidence that a passing test case is not flaky on average would require 170 reruns.

We study a discrete model for generalized exchange-driven growth in which the particle exchanged between two clusters is not limited to be of size one. This set of models include as special cases the usual exchange-driven growth system and the coagulation-fragmentation system with binary fragmentation. Under reasonable general condition on the rate coefficients we establish the existence of admissible solutions, meaning solutions that are obtained as appropriate limit of solutions to a finite-dimensional truncation of the infinite-dimensional ODE. For these solutions we prove that, in the class of models we call isolated both the total number of particles and the total mass are conserved, whereas in those models we can non-isolated only the mass is conserved. Additionally, under more restrictive growth conditions for the rate equations we obtain uniqueness of solutions to the initial value problems.

In this paper, we introduce the task of automatically generating text to describe the differences between two similar images. We collect a new dataset by crowd-sourcing difference descriptions for pairs of image frames extracted from video-surveillance footage. Annotators were asked to succinctly describe all the differences in a short paragraph. As a result, our novel dataset provides an opportunity to explore models that align language and vision, and capture visual salience. The dataset may also be a useful benchmark for coherent multi-sentence generation. We perform a firstpass visual analysis that exposes clusters of differing pixels as a proxy for object-level differences. We propose a model that captures visual salience by using a latent variable to align clusters of differing pixels with output sentences. We find that, for both single-sentence generation and as well as multi-sentence generation, the proposed model outperforms the models that use attention alone.

In "Embers of Autoregression" (McCoy et al., 2023), we showed that several large language models (LLMs) have some important limitations that are attributable to their origins in next-word prediction. Here we investigate whether these issues persist with o1, a new system from OpenAI that differs from previous LLMs in that it is optimized for reasoning. We find that o1 substantially outperforms previous LLMs in many cases, with particularly large improvements on rare variants of common tasks (e.g., forming acronyms from the second letter of each word in a list, rather than the first letter). Despite these quantitative improvements, however, o1 still displays the same qualitative trends that we observed in previous systems. Specifically, o1 - like previous LLMs - is sensitive to the probability of examples and tasks, performing better and requiring fewer "thinking tokens" in high-probability settings than in low-probability ones. These results show that optimizing a language model for reasoning can mitigate but might not fully overcome the language model's probability sensitivity.

The development of generative language models that can create long and coherent textual outputs via autoregression has lead to a proliferation of uses and a corresponding sweep of analyses as researches work to determine the limitations of this new paradigm. Unlike humans, these 'Large Language Models' (LLMs) are highly sensitive to small changes in their inputs, leading to unwanted inconsistency in their behavior. One problematic inconsistency when LLMs are used to answer multiple-choice questions or analyze multiple inputs is order dependency: the output of an LLM can (and often does) change significantly when sub-sequences are swapped, despite both orderings being semantically identical. In this paper we present , a technique that guarantees the output of an LLM will not have order dependence on a specified set of sub-sequences. We show that this method provably eliminates order dependency, and that it can be applied to any transformer-based LLM to enable text generation that is unaffected by re-orderings. Delving into the implications of our method, we show that, despite our inputs being out of distribution, the impact on expected accuracy is small, where the expectation is over the order of uniformly chosen shuffling of the candidate responses, and usually significantly less in practice. Thus, can be used as a 'dropped-in' method on fully trained models. Finally, we discuss how our method's success suggests that other strong guarantees can be obtained on LLM performance via modifying the input representations.

The Functional Machine Calculus (Heijltjes 2022) is a new approach to unifying the imperative and functional programming paradigms. It extends the lambda-calculus, preserving the key features of confluent reduction and typed termination, to embed computational effects, evaluation strategies, and control flow operations. The first instalment modelled sequential higher-order computation with global store, input/output, probabilities, and non-determinism, and embedded both the call-by-name and call-by-value lambda-calculus, as well as Moggi's computational metalanguage and Levy's call-by-push-value. The present paper extends the calculus from sequential to branching and looping control flow. This allows the faithful embedding of a minimal but complete imperative language, including conditionals, exception handling, and iteration, as well as constants and algebraic data types. The calculus is defined through a simple operational semantics, extending the (simplified) Krivine machine for the lambda-calculus with multiple operand stacks to model effects and a continuation stack to model sequential, branching, and looping computation. It features a confluent reduction relation and a system of simple types that guarantees termination of the machine and strong normalization of reduction (in the absence of iteration). These properties carry over to the embedded imperative language, providing a unified functional-imperative model of computation that supports simple types, a direct and intuitive operational semantics, and a confluent reduction semantics.

We study the conditions under which the convex relaxation of a mixed-integer linear programming formulation for ordered optimization problems, where sorting is part of the decision process, yields integral optimal solutions. Thereby solving the problem exactly in polynomial time. Our analysis identifies structural properties of the input data that influence the integrality of the relaxation. We show that incorporating ordered components introduces additional layers of combinatorial complexity that invalidate the exactness observed in classical (non-ordered) settings. In particular, for certain ordered problems such as the min--max case, the linear relaxation never recovers the integral solution. These results clarify the intrinsic hardness introduced by sorting and reveal that the strength of the relaxation depends critically on the ``proximity'' of the ordered problem to its classical counterpart: problems closer to the non-ordered case tend to admit tighter relaxations, while those further away exhibit substantially weaker behavior. Computational experiments on benchmark instances confirm the predictive value of the integrality conditions and demonstrate the practical implications of exact relaxations for ordered location problems.

This paper is an attempt to explain all the matrix calculus you need in order to understand the training of deep neural networks. We assume no math knowledge beyond what you learned in calculus 1, and provide links to help you refresh the necessary math where needed. Note that you do not need to understand this material before you start learning to train and use deep learning in practice; rather, this material is for those who are already familiar with the basics of neural networks, and wish to deepen their understanding of the underlying math. Don't worry if you get stuck at some point along the way---just go back and reread the previous section, and try writing down and working through some examples. And if you're still stuck, we're happy to answer your questions in the Theory category at forums.fast.ai. Note: There is a reference section at the end of the paper summarizing all the key matrix calculus rules and terminology discussed here. See related articles at http://explained.ai

We address the problem of optimizing a Brownian motion. We consider a (random) realization W of a Brownian motion with input space in [0,1]. Given W, our goal is to return an ε-approximation of its maximum using the smallest possible number of function evaluations, the sample complexity of the algorithm. We provide an algorithm with sample complexity of order log^2(1/ε). This improves over previous results of Al-Mharmah and Calvin (1996) and Calvin et al. (2017) which provided only polynomial rates. Our algorithm is adaptive---each query depends on previous values---and is an instance of the optimism-in-the-face-of-uncertainty principle.

This paper introduces a new biologically-inspired training method named Continual Learning through Adjustment Suppression and Sparsity Promotion (CLASSP). CLASSP is based on two main principles observed in neuroscience, particularly in the context of synaptic transmission and Long-Term Potentiation (LTP). The first principle is a decay rate over the weight adjustment, which is implemented as a generalization of the AdaGrad optimization algorithm. This means that weights that have received many updates should have lower learning rates as they likely encode important information about previously seen data. However, this principle results in a diffuse distribution of updates throughout the model, as it promotes updates for weights that haven't been previously updated, while a sparse update distribution is preferred to leave weights unassigned for future tasks. Therefore, the second principle introduces a threshold on the loss gradient. This promotes sparse learning by updating a weight only if the loss gradient with respect to that weight is above a certain threshold, i.e. only updating weights with a significant impact on the current loss. Both principles reflect phenomena observed in LTP, where a threshold effect and a gradual saturation of potentiation have been observed. CLASSP is implemented in a Python/PyTorch class, making it applicable to any model. When compared with Elastic Weight Consolidation (EWC) using Computer Vision and sentiment analysis datasets, CLASSP demonstrates superior performance in terms of accuracy and memory footprint.

First-order optimization (FOO) algorithms are pivotal in numerous computational domains such as machine learning and signal denoising. However, their application to complex tasks like neural network training often entails significant inefficiencies due to the need for many sequential iterations for convergence. In response, we introduce first-order optimization expedited with approximately parallelized iterations (OptEx), the first framework that enhances the efficiency of FOO by leveraging parallel computing to mitigate its iterative bottleneck. OptEx employs kernelized gradient estimation to make use of gradient history for future gradient prediction, enabling parallelization of iterations -- a strategy once considered impractical because of the inherent iterative dependency in FOO. We provide theoretical guarantees for the reliability of our kernelized gradient estimation and the iteration complexity of SGD-based OptEx, confirming that estimation errors diminish to zero as historical gradients accumulate and that SGD-based OptEx enjoys an effective acceleration rate of Omega(N) over standard SGD given parallelism of N. We also use extensive empirical studies, including synthetic functions, reinforcement learning tasks, and neural network training across various datasets, to underscore the substantial efficiency improvements achieved by OptEx.

We present ConDiff, a novel dataset for scientific machine learning. ConDiff focuses on the parametric diffusion equation with space dependent coefficients, a fundamental problem in many applications of partial differential equations (PDEs). The main novelty of the proposed dataset is that we consider discontinuous coefficients with high contrast. These coefficient functions are sampled from a selected set of distributions. This class of problems is not only of great academic interest, but is also the basis for describing various environmental and industrial problems. In this way, ConDiff shortens the gap with real-world problems while remaining fully synthetic and easy to use. ConDiff consists of a diverse set of diffusion equations with coefficients covering a wide range of contrast levels and heterogeneity with a measurable complexity metric for clearer comparison between different coefficient functions. We baseline ConDiff on standard deep learning models in the field of scientific machine learning. By providing a large number of problem instances, each with its own coefficient function and right-hand side, we hope to encourage the development of novel physics-based deep learning approaches, such as neural operators, ultimately driving progress towards more accurate and efficient solutions of complex PDE problems.

In this paper, we study the flow of signals through linear paths with the nonlinear condition that a node emits a signal when it receives external stimuli or when two incoming signals from other nodes arrive coincidentally with a combined amplitude above a fixed threshold. Sets of such nodes form a polychrony group and can sometimes lead to cascades. In the context of this work, cascades are polychrony groups in which the number of nodes activated as a consequence of other nodes is greater than the number of externally activated nodes. The difference between these two numbers is the so-called profit. Given the initial conditions, we predict the conditions for a vertex to activate at a prescribed time and provide an algorithm to efficiently reconstruct a cascade. We develop a dictionary between polychrony groups and graph theory. We call the graph corresponding to a cascade a chinampa. This link leads to a topological classification of chinampas. We enumerate the chinampas of profits zero and one and the description of a family of chinampas isomorphic to a family of partially ordered sets, which implies that the enumeration problem of this family is equivalent to computing the Stanley-order polynomials of those partially ordered sets.

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

Sequences have become first class citizens in supervised learning thanks to the resurgence of recurrent neural networks. Many complex tasks that require mapping from or to a sequence of observations can now be formulated with the sequence-to-sequence (seq2seq) framework which employs the chain rule to efficiently represent the joint probability of sequences. In many cases, however, variable sized inputs and/or outputs might not be naturally expressed as sequences. For instance, it is not clear how to input a set of numbers into a model where the task is to sort them; similarly, we do not know how to organize outputs when they correspond to random variables and the task is to model their unknown joint probability. In this paper, we first show using various examples that the order in which we organize input and/or output data matters significantly when learning an underlying model. We then discuss an extension of the seq2seq framework that goes beyond sequences and handles input sets in a principled way. In addition, we propose a loss which, by searching over possible orders during training, deals with the lack of structure of output sets. We show empirical evidence of our claims regarding ordering, and on the modifications to the seq2seq framework on benchmark language modeling and parsing tasks, as well as two artificial tasks -- sorting numbers and estimating the joint probability of unknown graphical models.

Yes. SE data can have "smoother" boundaries between classes (compared to traditional AI data sets). To be more precise, the magnitude of the second derivative of the loss function found in SE data is typically much smaller. A new hyper-parameter optimizer, called SMOOTHIE, can exploit this idiosyncrasy of SE data. We compare SMOOTHIE and a state-of-the-art AI hyper-parameter optimizer on three tasks: (a) GitHub issue lifetime prediction (b) detecting static code warnings false alarm; (c) defect prediction. For completeness, we also show experiments on some standard AI datasets. SMOOTHIE runs faster and predicts better on the SE data--but ties on non-SE data with the AI tool. Hence we conclude that SE data can be different to other kinds of data; and those differences mean that we should use different kinds of algorithms for our data. To support open science and other researchers working in this area, all our scripts and datasets are available on-line at https://github.com/yrahul3910/smoothness-hpo/.

In many real-world deployments of machine learning systems, data arrive piecemeal. These learning scenarios may be passive, where data arrive incrementally due to structural properties of the problem (e.g., daily financial data) or active, where samples are selected according to a measure of their quality (e.g., experimental design). In both of these cases, we are building a sequence of models that incorporate an increasing amount of data. We would like each of these models in the sequence to be performant and take advantage of all the data that are available to that point. Conventional intuition suggests that when solving a sequence of related optimization problems of this form, it should be possible to initialize using the solution of the previous iterate -- to "warm start" the optimization rather than initialize from scratch -- and see reductions in wall-clock time. However, in practice this warm-starting seems to yield poorer generalization performance than models that have fresh random initializations, even though the final training losses are similar. While it appears that some hyperparameter settings allow a practitioner to close this generalization gap, they seem to only do so in regimes that damage the wall-clock gains of the warm start. Nevertheless, it is highly desirable to be able to warm-start neural network training, as it would dramatically reduce the resource usage associated with the construction of performant deep learning systems. In this work, we take a closer look at this empirical phenomenon and try to understand when and how it occurs. We also provide a surprisingly simple trick that overcomes this pathology in several important situations, and present experiments that elucidate some of its properties.

Second-order optimization has been developed to accelerate the training of deep neural networks and it is being applied to increasingly larger-scale models. In this study, towards training on further larger scales, we identify a specific parameterization for second-order optimization that promotes feature learning in a stable manner even if the network width increases significantly. Inspired by a maximal update parameterization, we consider a one-step update of the gradient and reveal the appropriate scales of hyperparameters including random initialization, learning rates, and damping terms. Our approach covers two major second-order optimization algorithms, K-FAC and Shampoo, and we demonstrate that our parameterization achieves higher generalization performance in feature learning. In particular, it enables us to transfer the hyperparameters across models with different widths.

Sequence models such as transformers require inputs to be represented as one-dimensional sequences. In vision, this typically involves flattening images using a fixed row-major (raster-scan) order. While full self-attention is permutation-equivariant, modern long-sequence transformers increasingly rely on architectural approximations that break this invariance and introduce sensitivity to patch ordering. We show that patch order significantly affects model performance in such settings, with simple alternatives like column-major or Hilbert curves yielding notable accuracy shifts. Motivated by this, we propose REOrder, a two-stage framework for discovering task-optimal patch orderings. First, we derive an information-theoretic prior by evaluating the compressibility of various patch sequences. Then, we learn a policy over permutations by optimizing a Plackett-Luce policy using REINFORCE. This approach enables efficient learning in a combinatorial permutation space. REOrder improves top-1 accuracy over row-major ordering on ImageNet-1K by up to 3.01% and Functional Map of the World by 13.35%.

Deep learning has achieved tremendous success with independent and identically distributed (i.i.d.) data. However, the performance of neural networks often degenerates drastically when encountering out-of-distribution (OoD) data, i.e., when training and test data are sampled from different distributions. While a plethora of algorithms have been proposed for OoD generalization, our understanding of the data used to train and evaluate these algorithms remains stagnant. In this work, we first identify and measure two distinct kinds of distribution shifts that are ubiquitous in various datasets. Next, through extensive experiments, we compare OoD generalization algorithms across two groups of benchmarks, each dominated by one of the distribution shifts, revealing their strengths on one shift as well as limitations on the other shift. Overall, we position existing datasets and algorithms from different research areas seemingly unconnected into the same coherent picture. It may serve as a foothold that can be resorted to by future OoD generalization research. Our code is available at https://github.com/ynysjtu/ood_bench.

What makes generalization hard for imitation learning in visual robotic manipulation? This question is difficult to approach at face value, but the environment from the perspective of a robot can often be decomposed into enumerable factors of variation, such as the lighting conditions or the placement of the camera. Empirically, generalization to some of these factors have presented a greater obstacle than others, but existing work sheds little light on precisely how much each factor contributes to the generalization gap. Towards an answer to this question, we study imitation learning policies in simulation and on a real robot language-conditioned manipulation task to quantify the difficulty of generalization to different (sets of) factors. We also design a new simulated benchmark of 19 tasks with 11 factors of variation to facilitate more controlled evaluations of generalization. From our study, we determine an ordering of factors based on generalization difficulty, that is consistent across simulation and our real robot setup.

We made a comparative analysis of numerical methods for multidimensional optimization. The main parameter is a number of computations of the test function to reach necessary accuracy, as it is computationally "slow". For complex functions, analytic differentiation by many parameters can cause problems associated with a significant complication of the program and thus slowing its operation. For comparison, we used the methods: "brute force" (or minimization on a regular grid), Monte Carlo, steepest descent, conjugate gradients, Brent's method (golden section search), parabolic interpolation etc. The Monte-Carlo method was applied to the eclipsing binary system AM Leo.

We consider the challenging task of training models for image-to-video deblurring, which aims to recover a sequence of sharp images corresponding to a given blurry image input. A critical issue disturbing the training of an image-to-video model is the ambiguity of the frame ordering since both the forward and backward sequences are plausible solutions. This paper proposes an effective self-supervised ordering scheme that allows training high-quality image-to-video deblurring models. Unlike previous methods that rely on order-invariant losses, we assign an explicit order for each video sequence, thus avoiding the order-ambiguity issue. Specifically, we map each video sequence to a vector in a latent high-dimensional space so that there exists a hyperplane such that for every video sequence, the vectors extracted from it and its reversed sequence are on different sides of the hyperplane. The side of the vectors will be used to define the order of the corresponding sequence. Last but not least, we propose a real-image dataset for the image-to-video deblurring problem that covers a variety of popular domains, including face, hand, and street. Extensive experimental results confirm the effectiveness of our method. Code and data are available at https://github.com/VinAIResearch/HyperCUT.git

Background: Deep learning models are typically trained using stochastic gradient descent or one of its variants. These methods update the weights using their gradient, estimated from a small fraction of the training data. It has been observed that when using large batch sizes there is a persistent degradation in generalization performance - known as the "generalization gap" phenomena. Identifying the origin of this gap and closing it had remained an open problem. Contributions: We examine the initial high learning rate training phase. We find that the weight distance from its initialization grows logarithmically with the number of weight updates. We therefore propose a "random walk on random landscape" statistical model which is known to exhibit similar "ultra-slow" diffusion behavior. Following this hypothesis we conducted experiments to show empirically that the "generalization gap" stems from the relatively small number of updates rather than the batch size, and can be completely eliminated by adapting the training regime used. We further investigate different techniques to train models in the large-batch regime and present a novel algorithm named "Ghost Batch Normalization" which enables significant decrease in the generalization gap without increasing the number of updates. To validate our findings we conduct several additional experiments on MNIST, CIFAR-10, CIFAR-100 and ImageNet. Finally, we reassess common practices and beliefs concerning training of deep models and suggest they may not be optimal to achieve good generalization.

Automatic differentiation (autodiff) has revolutionized machine learning. It allows to express complex computations by composing elementary ones in creative ways and removes the burden of computing their derivatives by hand. More recently, differentiation of optimization problem solutions has attracted widespread attention with applications such as optimization layers, and in bi-level problems such as hyper-parameter optimization and meta-learning. However, so far, implicit differentiation remained difficult to use for practitioners, as it often required case-by-case tedious mathematical derivations and implementations. In this paper, we propose automatic implicit differentiation, an efficient and modular approach for implicit differentiation of optimization problems. In our approach, the user defines directly in Python a function F capturing the optimality conditions of the problem to be differentiated. Once this is done, we leverage autodiff of F and the implicit function theorem to automatically differentiate the optimization problem. Our approach thus combines the benefits of implicit differentiation and autodiff. It is efficient as it can be added on top of any state-of-the-art solver and modular as the optimality condition specification is decoupled from the implicit differentiation mechanism. We show that seemingly simple principles allow to recover many existing implicit differentiation methods and create new ones easily. We demonstrate the ease of formulating and solving bi-level optimization problems using our framework. We also showcase an application to the sensitivity analysis of molecular dynamics.

Second-order training methods have better convergence properties than gradient descent but are rarely used in practice for large-scale training due to their computational overhead. This can be viewed as a hardware limitation (imposed by digital computers). Here we show that natural gradient descent (NGD), a second-order method, can have a similar computational complexity per iteration to a first-order method, when employing appropriate hardware. We present a new hybrid digital-analog algorithm for training neural networks that is equivalent to NGD in a certain parameter regime but avoids prohibitively costly linear system solves. Our algorithm exploits the thermodynamic properties of an analog system at equilibrium, and hence requires an analog thermodynamic computer. The training occurs in a hybrid digital-analog loop, where the gradient and Fisher information matrix (or any other positive semi-definite curvature matrix) are calculated at given time intervals while the analog dynamics take place. We numerically demonstrate the superiority of this approach over state-of-the-art digital first- and second-order training methods on classification tasks and language model fine-tuning tasks.

We derive a simple and model-independent formula for the change in the generalization gap due to a gradient descent update. We then compare the change in the test error for stochastic gradient descent to the change in test error from an equivalent number of gradient descent updates and show explicitly that stochastic gradient descent acts to regularize generalization error by decorrelating nearby updates. These calculations depends on the details of the model only through the mean and covariance of the gradient distribution, which may be readily measured for particular models of interest. We discuss further improvements to these calculations and comment on possible implications for stochastic optimization.

Popular machine learning approaches forgo second-order information due to the difficulty of computing curvature in high dimensions. We present FOSI, a novel meta-algorithm that improves the performance of any base first-order optimizer by efficiently incorporating second-order information during the optimization process. In each iteration, FOSI implicitly splits the function into two quadratic functions defined on orthogonal subspaces, then uses a second-order method to minimize the first, and the base optimizer to minimize the other. We formally analyze FOSI's convergence and the conditions under which it improves a base optimizer. Our empirical evaluation demonstrates that FOSI improves the convergence rate and optimization time of first-order methods such as Heavy-Ball and Adam, and outperforms second-order methods (K-FAC and L-BFGS).

With the rapid development of Large Language Models (LLMs), we have witnessed intense competition among the major LLM products like ChatGPT, LLaMa, and Gemini. However, various issues (e.g. privacy leakage and copyright violation) of the training corpus still remain underexplored. For example, the Times sued OpenAI and Microsoft for infringing on its copyrights by using millions of its articles for training. From the perspective of LLM practitioners, handling such unintended privacy violations can be challenging. Previous work addressed the ``unlearning" problem of LLMs using gradient information, while they mostly introduced significant overheads like data preprocessing or lacked robustness. In this paper, contrasting with the methods based on first-order information, we revisit the unlearning problem via the perspective of second-order information (Hessian). Our unlearning algorithms, which are inspired by classic Newton update, are not only data-agnostic/model-agnostic but also proven to be robust in terms of utility preservation or privacy guarantee. Through a comprehensive evaluation with four NLP datasets as well as a case study on real-world datasets, our methods consistently show superiority over the first-order methods.

We study the problem of training neural networks with quantized parameters. Learning low-precision quantized parameters by enabling computation of gradients via the Straight-Through Estimator (STE) can be challenging. While the STE enables back-propagation, which is a first-order method, recent works have explored the use of zeroth-order (ZO) gradient descent for fine-tuning. We note that the STE provides high-quality biased gradients, and ZO gradients are unbiased but can be expensive. We thus propose First-Order-Guided Zeroth-Order Gradient Descent (FOGZO) that reduces STE bias while reducing computations relative to ZO methods. Empirically, we show FOGZO improves the tradeoff between quality and training time in Quantization-Aware Pre-Training. Specifically, versus STE at the same number of iterations, we show a 1-8\% accuracy improvement for DeiT Tiny/Small, 1-2\% accuracy improvement on ResNet 18/50, and 1-22 perplexity point improvement for LLaMA models with up to 0.3 billion parameters. For the same loss, FOGZO yields a 796times reduction in computation versus n-SPSA for a 2-layer MLP on MNIST. Code is available at https://github.com/1733116199/fogzo.

Curriculum design is a fundamental component of education. For example, when we learn mathematics at school, we build upon our knowledge of addition to learn multiplication. These and other concepts must be mastered before our first algebra lesson, which also reinforces our addition and multiplication skills. Designing a curriculum for teaching either a human or a machine shares the underlying goal of maximizing knowledge transfer from earlier to later tasks, while also minimizing forgetting of learned tasks. Prior research on curriculum design for image classification focuses on the ordering of training examples during a single offline task. Here, we investigate the effect of the order in which multiple distinct tasks are learned in a sequence. We focus on the online class-incremental continual learning setting, where algorithms or humans must learn image classes one at a time during a single pass through a dataset. We find that curriculum consistently influences learning outcomes for humans and for multiple continual machine learning algorithms across several benchmark datasets. We introduce a novel-object recognition dataset for human curriculum learning experiments and observe that curricula that are effective for humans are highly correlated with those that are effective for machines. As an initial step towards automated curriculum design for online class-incremental learning, we propose a novel algorithm, dubbed Curriculum Designer (CD), that designs and ranks curricula based on inter-class feature similarities. We find significant overlap between curricula that are empirically highly effective and those that are highly ranked by our CD. Our study establishes a framework for further research on teaching humans and machines to learn continuously using optimized curricula.

Instance-specific algorithm configuration and algorithm portfolios have been shown to offer significant improvements over single algorithm approaches in a variety of application domains. In the SAT and CSP domains algorithm portfolios have consistently dominated the main competitions in these fields for the past five years. For a portfolio approach to be effective there are two crucial conditions that must be met. First, there needs to be a collection of complementary solvers with which to make a portfolio. Second, there must be a collection of problem features that can accurately identify structural differences between instances. This paper focuses on the latter issue: feature representation, because, unlike SAT, not every problem has well-studied features. We employ the well-known SATzilla feature set, but compute alternative sets on different SAT encodings of CSPs. We show that regardless of what encoding is used to convert the instances, adequate structural information is maintained to differentiate between problem instances, and that this can be exploited to make an effective portfolio-based CSP solver.

Gradient-based meta-learning has proven to be highly effective at learning model initializations, representations, and update rules that allow fast adaptation from a few samples. The core idea behind these approaches is to use fast adaptation and generalization -- two second-order metrics -- as training signals on a meta-training dataset. However, little attention has been given to other possible second-order metrics. In this paper, we investigate a different training signal -- robustness to catastrophic interference -- and demonstrate that representations learned by directing minimizing interference are more conducive to incremental learning than those learned by just maximizing fast adaptation.

We identify incremental learning dynamics in transformers, where the difference between trained and initial weights progressively increases in rank. We rigorously prove this occurs under the simplifying assumptions of diagonal weight matrices and small initialization. Our experiments support the theory and also show that phenomenon can occur in practice without the simplifying assumptions.

When rows of an n times d matrix A are given in a stream, we study algorithms for approximating the top eigenvector of the matrix {A}^TA (equivalently, the top right singular vector of A). We consider worst case inputs A but assume that the rows are presented to the streaming algorithm in a uniformly random order. We show that when the gap parameter R = σ_1(A)^2/σ_2(A)^2 = Ω(1), then there is a randomized algorithm that uses O(h cdot d cdot polylog(d)) bits of space and outputs a unit vector v that has a correlation 1 - O(1/R) with the top eigenvector v_1. Here h denotes the number of heavy rows in the matrix, defined as the rows with Euclidean norm at least |{A}|_F/d cdot operatorname{polylog(d)}. We also provide a lower bound showing that any algorithm using O(hd/R) bits of space can obtain at most 1 - Ω(1/R^2) correlation with the top eigenvector. Thus, parameterizing the space complexity in terms of the number of heavy rows is necessary for high accuracy solutions. Our results improve upon the R = Ω(log n cdot log d) requirement in a recent work of Price and Xun (FOCS 2024). We note that the algorithm of Price and Xun works for arbitrary order streams whereas our algorithm requires a stronger assumption that the rows are presented in a uniformly random order. We additionally show that the gap requirements in their analysis can be brought down to R = Ω(log^2 d) for arbitrary order streams and R = Ω(log d) for random order streams. The requirement of R = Ω(log d) for random order streams is nearly tight for their analysis as we obtain a simple instance with R = Ω(log d/loglog d) for which their algorithm, with any fixed learning rate, cannot output a vector approximating the top eigenvector v_1.

Pretrained language models have shown superior performance on many natural language processing tasks, yet they still struggle at multi-step formal reasoning tasks like grade school math problems. One key challenge of finetuning them to solve such math reasoning problems is that many existing datasets only contain one reference solution for each problem, despite the fact that there are often alternative solutions resembling different reasoning paths to the final answer. This way, the finetuned models are biased towards the limited reference solutions, which limits their generalization to unseen examples. To mitigate this issue, we propose to let the model perform sampling during training and learn from both self-sampled fully-correct solutions, which yield the correct answer upon execution, and partially-correct solutions, whose intermediate state matches an intermediate state of a known correct solution. We show that our use of self-sampled correct and partially-correct solutions can benefit learning and help guide the sampling process, leading to more efficient exploration of the solution space. Additionally, we explore various training objectives to support learning from multiple solutions per example and find they greatly affect the performance. Experiments on two math reasoning datasets show the effectiveness of our method compared to learning from a single reference solution with MLE, where we improve PASS@100 from 35.5% to 44.5% for GSM8K, and 27.6% to 36.2% PASS@80 for MathQA. Such improvements are also consistent across different model sizes. Our code is available at https://github.com/microsoft/TraceCodegen.

Instruction-following is a fundamental capability of language models, requiring the model to recognize even the most subtle requirements in the instructions and accurately reflect them in its output. Such an ability is well-suited for and often optimized by preference learning. However, existing methods often directly sample multiple independent responses from the model when creating preference pairs. Such practice can introduce content variations irrelevant to whether the instruction is precisely followed (e.g., different expressions about the same semantic), interfering with the goal of teaching models to recognize the key differences that lead to improved instruction following. In light of this, we introduce SPaR, a self-play framework integrating tree-search self-refinement to yield valid and comparable preference pairs free from distractions. By playing against itself, an LLM employs a tree-search strategy to refine its previous responses with respect to the instruction while minimizing unnecessary variations. Our experiments show that a LLaMA3-8B model, trained over three iterations guided by SPaR, surpasses GPT-4-Turbo on the IFEval benchmark without losing general capabilities. Furthermore, SPaR demonstrates promising scalability and transferability, greatly enhancing models like GLM-4-9B and LLaMA3-70B. We also identify how inference scaling in tree search would impact model performance. Our code and data are publicly available at https://github.com/thu-coai/SPaR.

In the reduced basis method, the evaluation of the a posteriori estimator can become very sensitive to round-off errors. In this note, the origin of the loss of accuracy is revealed, and a solution to this problem is proposed and illustrated on a simple example.

In computer vision, Image Difference Captioning (IDC) is crucial for accurately describing variations between closely related images. Traditional IDC methods often rely on specialist models, which restrict their applicability across varied contexts. This paper introduces the OneDiff model, a novel generalist approach that utilizes a robust vision-language model architecture, integrating a siamese image encoder with a Visual Delta Module. This innovative configuration allows for the precise detection and articulation of fine-grained differences between image pairs. OneDiff is trained through a dual-phase strategy, encompassing Coupled Sample Training and multi-task learning across a diverse array of data types, supported by our newly developed DiffCap Dataset. This dataset merges real-world and synthetic data, enhancing the training process and bolstering the model's robustness. Extensive testing on diverse IDC benchmarks, such as Spot-the-Diff, Image-Editing-Request, and Birds-to-Words, shows that OneDiff consistently outperforms existing state-of-the-art models in accuracy and adaptability, achieving improvements of up to 97% CIDEr points in average. By setting a new benchmark in IDC, OneDiff paves the way for more versatile and effective applications in detecting and describing visual differences. The code, models, and data will be made publicly available.

Neural networks have shown tremendous growth in recent years to solve numerous problems. Various types of neural networks have been introduced to deal with different types of problems. However, the main goal of any neural network is to transform the non-linearly separable input data into more linearly separable abstract features using a hierarchy of layers. These layers are combinations of linear and nonlinear functions. The most popular and common non-linearity layers are activation functions (AFs), such as Logistic Sigmoid, Tanh, ReLU, ELU, Swish and Mish. In this paper, a comprehensive overview and survey is presented for AFs in neural networks for deep learning. Different classes of AFs such as Logistic Sigmoid and Tanh based, ReLU based, ELU based, and Learning based are covered. Several characteristics of AFs such as output range, monotonicity, and smoothness are also pointed out. A performance comparison is also performed among 18 state-of-the-art AFs with different networks on different types of data. The insights of AFs are presented to benefit the researchers for doing further research and practitioners to select among different choices. The code used for experimental comparison is released at: https://github.com/shivram1987/ActivationFunctions.

Autoregressive models (ARMs) have become the workhorse for sequence generation tasks, since many problems can be modeled as next-token prediction. While there appears to be a natural ordering for text (i.e., left-to-right), for many data types, such as graphs, the canonical ordering is less obvious. To address this problem, we introduce a variant of ARM that generates high-dimensional data using a probabilistic ordering that is sequentially inferred from data. This model incorporates a trainable probability distribution, referred to as an order-policy, that dynamically decides the autoregressive order in a state-dependent manner. To train the model, we introduce a variational lower bound on the exact log-likelihood, which we optimize with stochastic gradient estimation. We demonstrate experimentally that our method can learn meaningful autoregressive orderings in image and graph generation. On the challenging domain of molecular graph generation, we achieve state-of-the-art results on the QM9 and ZINC250k benchmarks, evaluated using the Fr\'{e}chet ChemNet Distance (FCD).

Though Large Language Models (LLMs) have shown remarkable abilities in mathematics reasoning, they are still struggling with performing numeric operations accurately, such as addition and multiplication. Numbers can be tokenized into tokens in various ways by different LLMs and affect the numeric operations performance. Currently, there are two representatives: 1) Tokenize into 1-digit, and 2) Tokenize into 1sim 3 digit. The difference is roughly equivalent to using different numeral systems (namely base 10 or base 10^{3}). In light of this, we study the scaling behavior of different numeral systems in the context of transformer-based large language models. We empirically show that a base 10 system is consistently more data-efficient than a base 10^{2} or 10^{3} system across training data scale, model sizes under from-scratch training settings, while different number systems have very similar fine-tuning performances. We attribute this to higher token frequencies of a base 10 system. Additionally, we reveal extrapolation behavior patterns on addition and multiplication. We identify that base 100 and base 1000 systems struggle on token-level discernment and token-level operations. We also sheds light on the mechanism learnt by the models.

The reverse derivative is a fundamental operation in machine learning and automatic differentiation. This paper gives a direct axiomatization of a category with a reverse derivative operation, in a similar style to that given by Cartesian differential categories for a forward derivative. Intriguingly, a category with a reverse derivative also has a forward derivative, but the converse is not true. In fact, we show explicitly what a forward derivative is missing: a reverse derivative is equivalent to a forward derivative with a dagger structure on its subcategory of linear maps. Furthermore, we show that these linear maps form an additively enriched category with dagger biproducts.

We introduce k-quantifier logics -- logics with access to k-tuples of elements and very general quantification patterns for transitions between k-tuples. The framework is very expressive and encompasses e.g. the k-variable fragments of first-order logic, modal logic, and monotone neighbourhood semantics. We introduce a corresponding notion of bisimulation and prove variants of the classical Ehrenfeucht-Fraisse and Hennessy-Milner theorem. Finally, we show a Lindstrom-style characterisation for k-quantifier logics that satisfy Los' theorem by proving that they are the unique maximally expressive logics that satisfy Los' theorem and are invariant under the associated bisimulation relations.

We present Code Comparison Tuning (CCT), a simple and effective tuning method for code large language models (Code LLMs) to better handle subtle code errors. Specifically, we integrate the concept of comparison into instruction tuning, both at the token and sequence levels, enabling the model to discern even the slightest deviations in code. To compare the original code with an erroneous version containing manually added code errors, we use token-level preference loss for detailed token-level comparisons. Additionally, we combine code segments to create a new instruction tuning sample for sequence-level comparisons, enhancing the model's bug-fixing capability. Experimental results on the HumanEvalFix benchmark show that CCT surpasses instruction tuning in pass@1 scores by up to 4 points across diverse code LLMs, and extensive analysis demonstrates the effectiveness of our method.

For a sequence of random variables (X_1, X_2, ldots, X_n), n geq 1, that are independent and identically distributed with a regularly varying tail with index -alpha, alpha geq 0, we show that the contribution of the maximum term M_n triangleq max(X_1,ldots,X_n) in the sum S_n triangleq X_1 + cdots +X_n, as n to infty, decreases monotonically with alpha in stochastic ordering sense.

While it is widely known that neural networks are universal approximators of continuous functions, a less known and perhaps more powerful result is that a neural network with a single hidden layer can approximate accurately any nonlinear continuous operator. This universal approximation theorem is suggestive of the potential application of neural networks in learning nonlinear operators from data. However, the theorem guarantees only a small approximation error for a sufficient large network, and does not consider the important optimization and generalization errors. To realize this theorem in practice, we propose deep operator networks (DeepONets) to learn operators accurately and efficiently from a relatively small dataset. A DeepONet consists of two sub-networks, one for encoding the input function at a fixed number of sensors x_i, i=1,dots,m (branch net), and another for encoding the locations for the output functions (trunk net). We perform systematic simulations for identifying two types of operators, i.e., dynamic systems and partial differential equations, and demonstrate that DeepONet significantly reduces the generalization error compared to the fully-connected networks. We also derive theoretically the dependence of the approximation error in terms of the number of sensors (where the input function is defined) as well as the input function type, and we verify the theorem with computational results. More importantly, we observe high-order error convergence in our computational tests, namely polynomial rates (from half order to fourth order) and even exponential convergence with respect to the training dataset size.

Recent work on neural algorithmic reasoning has investigated the reasoning capabilities of neural networks, effectively demonstrating they can learn to execute classical algorithms on unseen data coming from the train distribution. However, the performance of existing neural reasoners significantly degrades on out-of-distribution (OOD) test data, where inputs have larger sizes. In this work, we make an important observation: there are many different inputs for which an algorithm will perform certain intermediate computations identically. This insight allows us to develop data augmentation procedures that, given an algorithm's intermediate trajectory, produce inputs for which the target algorithm would have exactly the same next trajectory step. Then, we employ a causal framework to design a corresponding self-supervised objective, and we prove that it improves the OOD generalisation capabilities of the reasoner. We evaluate our method on the CLRS algorithmic reasoning benchmark, where we show up to 3times improvements on the OOD test data.

Modern foundation models rely heavily on using scaling laws to guide crucial training decisions. Researchers often extrapolate the optimal architecture and hyper parameters settings from smaller training runs by describing the relationship between, loss, or task performance, and scale. All components of this process vary, from the specific equation being fit, to the training setup, to the optimization method. Each of these factors may affect the fitted law, and therefore, the conclusions of a given study. We discuss discrepancies in the conclusions that several prior works reach, on questions such as the optimal token to parameter ratio. We augment this discussion with our own analysis of the critical impact that changes in specific details may effect in a scaling study, and the resulting altered conclusions. Additionally, we survey over 50 papers that study scaling trends: while 45 of these papers quantify these trends using a power law, most under-report crucial details needed to reproduce their findings. To mitigate this, we we propose a checklist for authors to consider while contributing to scaling law research.

Knowing how to use words appropriately has been a key to improving language proficiency. Previous studies typically discuss how students learn receptively to select the correct candidate from a set of confusing words in the fill-in-the-blank task where specific context is given. In this paper, we go one step further, assisting students to learn to use confusing words appropriately in a productive task: sentence translation. We leverage the GiveMeExample system, which suggests example sentences for each confusing word, to achieve this goal. In this study, students learn to differentiate the confusing words by reading the example sentences, and then choose the appropriate word(s) to complete the sentence translation task. Results show students made substantial progress in terms of sentence structure. In addition, highly proficient students better managed to learn confusing words. In view of the influence of the first language on learners, we further propose an effective approach to improve the quality of the suggested sentences.

An oft-cited open problem of federated learning is the existence of data heterogeneity at the clients. One pathway to understanding the drastic accuracy drop in federated learning is by scrutinizing the behavior of the clients' deep models on data with different levels of "difficulty", which has been left unaddressed. In this paper, we investigate a different and rarely studied dimension of FL: ordered learning. Specifically, we aim to investigate how ordered learning principles can contribute to alleviating the heterogeneity effects in FL. We present theoretical analysis and conduct extensive empirical studies on the efficacy of orderings spanning three kinds of learning: curriculum, anti-curriculum, and random curriculum. We find that curriculum learning largely alleviates non-IIDness. Interestingly, the more disparate the data distributions across clients the more they benefit from ordered learning. We provide analysis explaining this phenomenon, specifically indicating how curriculum training appears to make the objective landscape progressively less convex, suggesting fast converging iterations at the beginning of the training procedure. We derive quantitative results of convergence for both convex and nonconvex objectives by modeling the curriculum training on federated devices as local SGD with locally biased stochastic gradients. Also, inspired by ordered learning, we propose a novel client selection technique that benefits from the real-world disparity in the clients. Our proposed approach to client selection has a synergic effect when applied together with ordered learning in FL.

Image Difference Captioning (IDC) aims to generate natural language descriptions of subtle differences between image pairs, requiring both precise visual change localization and coherent semantic expression. Despite recent advancements, existing datasets often lack breadth and depth, limiting their applicability in complex and dynamic environments: (1) from a breadth perspective, current datasets are constrained to limited variations of objects in specific scenes, and (2) from a depth perspective, prior benchmarks often provide overly simplistic descriptions. To address these challenges, we introduce OmniDiff, a comprehensive dataset comprising 324 diverse scenarios-spanning real-world complex environments and 3D synthetic settings-with fine-grained human annotations averaging 60 words in length and covering 12 distinct change types. Building on this foundation, we propose M^3Diff, a MultiModal large language model enhanced by a plug-and-play Multi-scale Differential Perception (MDP) module. This module improves the model's ability to accurately identify and describe inter-image differences while maintaining the foundational model's generalization capabilities. With the addition of the OmniDiff dataset, M^3Diff achieves state-of-the-art performance across multiple benchmarks, including Spot-the-Diff, IEdit, CLEVR-Change, CLEVR-DC, and OmniDiff, demonstrating significant improvements in cross-scenario difference recognition accuracy compared to existing methods. The dataset, code, and models will be made publicly available to support further research.

Deep learning sometimes appears to work in unexpected ways. In pursuit of a deeper understanding of its surprising behaviors, we investigate the utility of a simple yet accurate model of a trained neural network consisting of a sequence of first-order approximations telescoping out into a single empirically operational tool for practical analysis. Across three case studies, we illustrate how it can be applied to derive new empirical insights on a diverse range of prominent phenomena in the literature -- including double descent, grokking, linear mode connectivity, and the challenges of applying deep learning on tabular data -- highlighting that this model allows us to construct and extract metrics that help predict and understand the a priori unexpected performance of neural networks. We also demonstrate that this model presents a pedagogical formalism allowing us to isolate components of the training process even in complex contemporary settings, providing a lens to reason about the effects of design choices such as architecture & optimization strategy, and reveals surprising parallels between neural network learning and gradient boosting.

Real-world instructions with multiple constraints pose a significant challenge to existing large language models (LLMs). An observation is that the LLMs exhibit dramatic performance fluctuation when disturbing the order of the incorporated constraints. Yet, none of the existing works has systematically investigated this position bias problem in the field of multi-constraint instruction following. To bridge this gap, we design a probing task where we quantitatively measure the difficulty distribution of the constraints by a novel Difficulty Distribution Index (CDDI). Through the experimental results, we find that LLMs are more performant when presented with the constraints in a ``hard-to-easy'' order. This preference can be generalized to LLMs with different architecture or different sizes of parameters. Additionally, we conduct an explanation study, providing an intuitive insight into the correlation between the LLM's attention and constraint orders. Our code and dataset are publicly available at https://github.com/meowpass/PBIF.

We present an accessible first course on diffusion models and flow matching for machine learning, aimed at a technical audience with no diffusion experience. We try to simplify the mathematical details as much as possible (sometimes heuristically), while retaining enough precision to derive correct algorithms.

Stochastic gradient descent method and its variants constitute the core optimization algorithms that achieve good convergence rates for solving machine learning problems. These rates are obtained especially when these algorithms are fine-tuned for the application at hand. Although this tuning process can require large computational costs, recent work has shown that these costs can be reduced by line search methods that iteratively adjust the stepsize. We propose an alternative approach to stochastic line search by using a new algorithm based on forward step model building. This model building step incorporates second-order information that allows adjusting not only the stepsize but also the search direction. Noting that deep learning model parameters come in groups (layers of tensors), our method builds its model and calculates a new step for each parameter group. This novel diagonalization approach makes the selected step lengths adaptive. We provide convergence rate analysis, and experimentally show that the proposed algorithm achieves faster convergence and better generalization in well-known test problems. More precisely, SMB requires less tuning, and shows comparable performance to other adaptive methods.

Here I present a small update to the bias-correction term in the Adam optimizer that has the advantage of making smaller gradient updates in the first several steps of training. With the default bias-correction, Adam may actually make larger than requested gradient updates early in training. By only including the well-justified bias-correction of the second moment gradient estimate, v_t, and excluding the bias-correction on the first-order estimate, m_t, we attain these more desirable gradient update properties in the first series of steps. The default implementation of Adam may be as sensitive as it is to the hyperparameters β_1, β_2 partially due to the originally proposed bias correction procedure, and its behavior in early steps.

In the classical transformer attention scheme, we are given three n times d size matrices Q, K, V (the query, key, and value tokens), and the goal is to compute a new n times d size matrix D^{-1} exp(QK^top) V where D = diag( exp(QK^top) {bf 1}_n ). In this work, we study a generalization of attention which captures triple-wise correlations. This generalization is able to solve problems about detecting triple-wise connections that were shown to be impossible for transformers. The potential downside of this generalization is that it appears as though computations are even more difficult, since the straightforward algorithm requires cubic time in n. However, we show that in the bounded-entry setting (which arises in practice, and which is well-studied in both theory and practice), there is actually a near-linear time algorithm. More precisely, we show that bounded entries are both necessary and sufficient for quickly performing generalized computations: bullet On the positive side, if all entries of the input matrices are bounded above by o(sqrt[3]{log n}) then we show how to approximate the ``tensor-type'' attention matrix in n^{1+o(1)} time. bullet On the negative side, we show that if the entries of the input matrices may be as large as Omega(sqrt[3]{log n}), then there is no algorithm that runs faster than n^{3-o(1)} (assuming the Strong Exponential Time Hypothesis from fine-grained complexity theory). We also show that our construction, algorithms, and lower bounds naturally generalize to higher-order tensors and correlations. Interestingly, the higher the order of the tensors, the lower the bound on the entries needs to be for an efficient algorithm. Our results thus yield a natural tradeoff between the boundedness of the entries, and order of the tensor one may use for more expressive, efficient attention computation.