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新论文 · v1arXiv:2610.34611

How Much Graph Is Too Much? Graph Construction and Exposure in Spatio-Temporal Forecasting

Saj Maru, Qiyu Han, Krishna Mamidala

原文摘要

Spatio-temporal graph neural networks combine a node's history with information from graph neighbors. The central question is whether graph neighbors provide predictive information beyond each node's own history. Forecast accuracy depends on both the choice of neighbors and the way graph messages enter the temporal model. We study these choices as graph construction and graph exposure on U.S. state unemployment, traffic speed, and electricity demand. Our diagnostic design uses two comparisons: varying exposure while holding the domain graph fixed, and varying construction while holding late gated integration fixed. A GRU using only each node's own history and randomized graph controls help assess what the graph contributes. Under a common change forecasting protocol, the same domain graph can improve or worsen error relative to the GRU across integration designs. Late integration alone is insufficient, while adding a fusion gate yields lower mean error in all three tasks. With late gated integration fixed, a graph based on residual correlations has the lowest mean error among the tested graphs, although randomized graphs perform similarly on unemployment. The findings support evaluating graph construction and integration together, with conclusions tied to the comparisons actually performed.

stat.ML · cs.LG

新论文 · v1arXiv:2610.34550

HIFI: A Highly Efficient Framework for Statistical Inference with Foundation Models

Po-Wei Chen, Shan Yu, Chunlin Li

原文摘要

Foundation models provide powerful representations for unstructured data, such as text and images, and parameter-efficient fine-tuning (PEFT) makes their adaptation to downstream tasks increasingly practical. For neural estimators that lack a tractable sampling distribution, resampling-based procedures offer a flexible route to statistical inference, but they often require hundreds of model fits, making them computationally prohibitive at foundation-model scale. We introduce HIFI, a two-stage fine-tuning framework for statistical inference on parameters such as conditional means. Stage 1 adapts a foundation model once on a larger sample, capturing the complex structure of the data and controlling estimation bias through a single fit. Stage 2 applies a resampling inference procedure to a smaller independent sample, concurrently fitting multiple lightweight PEFT estimators to the residual to quantify estimation variability without relearning the full task. HIFI accommodates a broad class of resampling procedures, including ensemble subsampling and the nonparametric bootstrap. Across vision and text experiments, HIFI scales to pretrained models ranging from tens of millions to more than ten billion parameters while providing accurate point estimates and well-calibrated confidence intervals across diverse architectures, and reduces training compute by up to 91.9% relative to direct resampling. An application to gene-expression inference illustrates the practical value of the framework for uncertainty-aware scientific inference.

stat.ML · cs.LG

新论文 · v1arXiv:2610.34544

Joint Independence Testing for Latent Position Random Graphs

Xiaoyi Wen, Zoltan Szabo

原文摘要

Kernel techniques are among the most powerful methods in data science and statistics. One of the key properties of kernels contributing to their numerous successful applications is that the associated reproducing kernel Hilbert space is expressive enough to encode probability distributions without loss of information or to capture the joint independence of $M\ge 2$ random variables, under mild conditions. Computationally, these measures (i) rely on the so-called Gram matrix which contains the pairwise similarity of sample points, and (ii) converge at a rate $O \left(n^{-\frac{1}{2}}\right)$, where $n$ denotes the sample size. We focus on measuring the independence of latent position random graphs (LPRGs), a model widely-applied for instance in neuroscience, sociology, and epidemiology. In LPRGs a latent representation is associated to each node. The similarity of these representations (meant via a kernel) determines whether two nodes are connected, making the Gram matrices only implicitly observable and the estimation challenging. Despite the fundamental importance of quantifying the independence of $M$ LPRGs, very little is known about the solution of this problem; existing techniques are restricted to $M=2$ components and only guarantee consistency without rates. In this work, (i) we define an independence measure called graph Hilbert-Schmidt independence criterion (GHSIC) for $M\ge 2$ LPRGs, (ii) we prove that it can be estimated at a rate $\tilde{O}\left(n^{-\frac{1}{3}}\right)$ relying on spectral decomposition of adjacency matrices, (iii) without the need to choose kernels and their hyperparameters. Numerical experiments demonstrate the effectiveness of the proposed GHSIC estimator both on synthetic examples and in the analysis of brain functional connectivity subnetworks in natural language perception.

stat.ML · cs.LG · cs.SI

版本更新 · v3arXiv:2501.02624

Simultaneous analysis of approximate leave-one-out cross-validation and mean-field inference

Pierre C Bellec

原文摘要

Approximate Leave-One-Out Cross-Validation (ALO-CV) is a method that has been proposed to estimate the generalization error of a regularized estimator in the high-dimensional regime where dimension and sample size are of the same order, the so-called ``proportional regime''. A new analysis is developed to derive the consistency of ALO-CV for non-differentiable regularizers under Gaussian covariates and strong convexity. Using a conditioning argument, the difference between the ALO-CV weights and their counterparts in mean-field inference is shown to be small. Combined with upper bounds between the mean-field inference estimate and the leave-one-out quantity, this provides a proof that ALO-CV approximates the leave-one-out quantity up to negligible error terms. Linear models with square loss, robust linear regression and single-index models are explicitly treated.

math.ST · stat.ML

版本更新 · v3arXiv:2411.08550

Graph Neural Networks for Supply Chain Management: A Framework and Real World Benchmark

Azmine Toushik Wasi, MD Shafikul Islam

原文摘要

Graph Neural Networks (GNNs) have recently gained traction in transportation, bioinformatics, language and image processing, but research on their application to supply chain management remains limited. Supply chains are inherently graph-like, making them ideal for GNN methodologies, which can optimize and solve complex problems. The barriers include a lack of proper conceptual foundations, familiarity with graph applications in SCM, and real-world benchmark datasets for GNN-based supply chain research. To address this, we discuss and connect supply chains with graph structures for effective GNN application, providing detailed formulations, examples, mathematical definitions, and task guidelines. Additionally, we present a multi-perspective real-world benchmark dataset from a leading FMCG company in Bangladesh, focusing on supply chain planning. We discuss various supply chain tasks using GNNs and benchmark several state-of-the-art models on homogeneous and heterogeneous graphs across six supply chain analytics tasks. Our analysis shows that GNN-based models consistently outperform statistical Machine Learning and other Deep Learning models by around 10-30% in regression, 10-30% in classification and detection tasks, and 15-40% in anomaly detection tasks on designated metrics. With this work, we lay the groundwork for solving supply chain problems using GNNs, supported by conceptual discussions, methodological insights, and a comprehensive dataset.

cs.LG · cs.CE · stat.ML

新论文 · v1arXiv:2610.34514

Ambiguous Fits: The Rashomon Effect and Challenges in Scaling Law Estimation

Bruno Mlodozeniec, Spencer Frei

原文摘要

Estimating neural scaling laws involves an end-to-end pipeline: designing a scaling recipe, training models across scales, evaluating models on a target metric, and deploying an algorithm to fit a scaling law to the resulting data. This final fitting stage is often treated as routine: standard procedures minimize a non-convex fitting loss using local optimization from a grid of initializations, and return the best solution found. Yet such heuristic searches can fail in two distinct ways: they offer no guarantee of returning a nearly optimal solution, and they obscure whether fundamentally different parameter choices fit the data nearly as well. Indeed, we show that standard scaling law fitting is subject to a Rashomon effect (Breiman, 2001): the sublevel sets of near-minimizers correspond to broad parameter regions whose extrapolations diverge substantially at scale. We resolve these issues with a deterministic branch-and-bound algorithm that guarantees nearly optimal fitting loss and exhaustively maps the near-minimizers to the implied range of scaling curves.

cs.LG · stat.ML

新论文 · v1arXiv:2610.34493

Certifying Distributionally Robust Decisions from Projection Observations

Pouya Ahadi, Kamran Paynabar

原文摘要

A scalar measurement can determine a robust decision without identifying the latent covariance or every decision risk. We study finite Gaussian projection experiments with a fixed mean-plus-standard-deviation target. The observation laws define a set of indistinguishable moment models. We exhibit decisions that agree throughout that set despite unidentified risk values, and give a confidence-set certificate that returns a decision or an unresolved outcome. We prove soundness, necessary abstention for indistinguishable models with incompatible optima, and a fixed-checkpoint certification guarantee. A scalar profile reduces nonlinear risk comparisons to convex inner problems. Across seven synthetic instances, jointly calibrated moment regions give sufficient budgets 21 to 52 times explicit expected-sample information lower bounds. Separately measured stopping times are lower, with zero decision errors in 1,900 simulated streams. These comparisons do not constitute matching bounds, and the guarantees require Gaussian replication.

stat.ML · cs.AI · cs.LG · math.OC

新论文 · v1arXiv:2610.34484

Intrinsic Gradient Barriers in Pushforward Deep Generative Models

Edric Tam, Qingyang Liu, Barbara Engelhardt, Ray Bai

原文摘要

Broad classes of deep generative models (DGMs) operate by learning to map a simple source distribution, such as a standard Gaussian, to a complex high-dimensional target distribution. Despite their success, DGMs often empirically struggle to accurately represent distributions with heavy tails or well-separated modes. In this work, we show that these difficulties reflect intrinsic properties of the underlying transport problem rather than particular neural network architectures or training procedures. We establish quantitative lower bounds on the gradients and Jacobians of pushforward mappings that transport log-concave source distributions to such targets. For heavy-tailed target distributions, the required gradient magnitude grows as the target develops increasingly large moments. For multimodal target distributions, the low-probability regions between well-separated modes similarly force large gradients in the transport map. We discuss how such large derivatives relate to trade-offs between expressivity and numerical stability. Our results hold under substantially weaker regularity conditions than previous analyses and remain stable under perturbations of the target distribution. Finally, we show that these obstructions can be mitigated when the goal is approximation of a given density rather than generative modeling. Specifically, we propose simple classes of bijective reparametrizations that can alleviate the difficult geometric structure and reduce the gradient burden placed on the learned generative map. Numerical experiments support our theoretical analysis.

stat.ML · cs.LG · math.ST

新论文 · v1arXiv:2610.35967

Data-driven Discovery of Lie Symmetries and First Integrals with Latent ODEs

Matt L. Wiemman, Peter Melchior

原文摘要

We present LatentLieODE, a novel neural ODE method to discover linear Lie symmetries and first integrals of the learned dynamics from timeseries observations such as video inputs. It starts with an autoencoder, which learns a low dimensional representation of the observed system and then maps trajectories to decorrelated latent coordinates $z \in \mathbb{R}^d$. A bank of linear infinitesimal generators $\mathbf{A}_k \in \mathbb{R}^{d \times d}$ is fitted jointly against a differentiable Lie-bracket residual $\mathbf{J}_f(z)\mathbf{A}z - \mathbf{A} f(z)$, while an MLP optimises the latent ODE $f(z) = \mathrm{d}z/\mathrm{d}t$ to reconstruct the observation-space timeseries. After suitable generators and $f$ are found, we fit a third network $H_φ$ to generate the first integral of the system. Across six benchmark systems (harmonic oscillator, simple and twin pendulums, Lotka-Volterra, pixel pendulum, sphere geodesics) we find each system's relevant symmetries, and the discovered invariants match ground-truth conserved quantities at $|ρ| \geq 0.978$. On the sphere, the pipeline recovers a non-abelian $\mathfrak{so}(3)$, certified by the negative-definite Killing form of its recovered structure constants. This work presents significant advances in data-driven discovery of symmetries and provides a new pathway for neural surrogates of dynamical systems.

cs.LG · stat.ML

版本更新 · v2arXiv:2602.08892

Winner's Curse Drives False Promises in Data-Driven Decisions

Hamsa Bastani, Osbert Bastani, Bryce McLaughlin

原文摘要

A major challenge in data-driven decision-making is accurate policy evaluation---i.e., guaranteeing that a learned decision-making policy achieves the promised benefits. A popular strategy is model-based policy evaluation, which estimates a model from data to infer counterfactual outcomes. This strategy is known to produce unwarrantedly optimistic estimates of the true benefit due to the winner's curse. We searched the recent literature on data-driven decision-making, identifying a sample of 55 papers published in Management Science in the past decade; all but two relied on this flawed methodology. Several common justifications are provided: (1) the estimated models are accurate, stable, and well-calibrated, (2) the historical data uses random treatment assignment, (3) the model family is well-specified, and (4) the evaluation methodology uses sample splitting. Unfortunately, we show that no combination of these justifications avoids the winner's curse. First, we provide a theoretical analysis demonstrating that the winner's curse can cause large, spurious reported benefits even when all these justifications hold. Second, we perform a simulation study based on the recent and consequential data-driven refugee matching problem. We construct a synthetic refugee matching environment (calibrated to closely match the real setting) but designed so that no assignment policy can improve expected employment compared to random assignment. Model-based methods report large, stable gains of around 60% even when the true effect is zero; these gains are on par with improvements of 22-75% reported in the literature. Our results provide strong evidence against model-based evaluation.

stat.ML · cs.LG · econ.EM

版本更新 · v2arXiv:2610.26030HF 社区推荐

Truncate or Not? A Scaling Study of Looped Transformers with Truncated Backpropagation

Xuyuan Xiong, Siyu Chen, Zihan Shao, Yue Su, Weiyang Jin, Ping Luo, Zhuoran Yang, Xihui Liu

原文摘要

Looped transformers reuse a shared block of layers to increase computational depth without increasing the number of trainable parameters. They are trained with backpropagation through time (BPTT). To save training compute, BPTT is often truncated to the last few loops, but truncation yields biased gradients that may weaken the benefit of looping. In this work, we study the value of truncation in looped transformer training in a systematic way: we jointly vary model size, training tokens, and forward and backward loop counts across nearly 600 training runs and fit a unified scaling law that captures the effects of looping and truncation through effective parameters. Despite the training-compute savings of truncation, our fitted law favors full BPTT when forward and backward loop counts are jointly optimized. In matched-compute runs, full BPTT through fewer loops consistently outperforms truncated settings of the same compute. The law further shows that at fixed model size, the compute-optimal loop count and training-token budget both grow with compute. When model size is also free, the law identifies two fully trained loops as the best looped setting. Experimentally, this setting achieves lower validation loss than the compute-optimal non-looped model with about 27% fewer non-embedding parameters and only 8% more training compute.

cs.LG · stat.ML

版本更新 · v4arXiv:2502.19499Google Research

On the Interpolation Effect of Score Smoothing in Diffusion Models

Zhengdao Chen

原文摘要

Diffusion models have achieved remarkable progress in various domains with an intriguing ability to produce new data that do not exist in the training set. In this work, we study the hypothesis that such creativity arises from the neural network backbone learning a smoothed version of the empirical score function, which guides the denoising dynamics to generate data points that interpolate the training data. Focusing mainly on settings where the training set lies uniformly in a one-dimensional subspace, we elucidate the interplay between score smoothing and the denoising dynamics with analytical solutions and numerical experiments, demonstrating how smoothing the score function can cause the denoised data samples to interpolate the training set along the subspace. Moreover, we present theoretical and empirical evidence that learning score functions with neural networks - either with or without explicit regularization - can naturally achieve a similar effect, including when the data belong to simple nonlinear manifolds.

cs.LG · math.OC · stat.ML

版本更新 · v3arXiv:2503.03206Google Research

An Analytical Theory of Spectral Bias in the Learning Dynamics of Diffusion Models

Binxu Wang, Cengiz Pehlevan

原文摘要

We develop an analytical framework for understanding how the generated distribution evolves during diffusion model training. Leveraging a Gaussian-equivalence principle, we solve the full-batch gradient-flow dynamics of linear and convolutional denoisers and integrate the resulting probability-flow ODE, yielding analytic expressions for the generated distribution. The theory exposes a universal inverse-variance spectral law: the time for an eigen- or Fourier mode to match its target variance scales as $τ\proptoλ^{-1}$, so high-variance (coarse) structure is mastered orders of magnitude sooner than low-variance (fine) detail. Extending the analysis to deep linear networks and circulant full-width convolutions shows that weight sharing merely multiplies learning rates -- accelerating but not eliminating the bias -- whereas local convolution introduces a qualitatively different bias. Experiments on Gaussian and natural-image datasets confirm the spectral law persists in deep MLP-based UNet. Convolutional U-Nets, however, display rapid near-simultaneous emergence of many modes, implicating local convolution in reshaping learning dynamics. These results underscore how data covariance governs the order and speed with which diffusion models learn, and they call for deeper investigation of the unique inductive biases introduced by local convolution.

cs.LG · cs.CV · math.ST · stat.ML

新论文 · v1arXiv:2601.19755Google Research

Regularized $f$-Divergence Kernel Tests

Mónica Ribero, Antonin Schrab, Arthur Gretton

原文摘要

We propose a framework to construct practical kernel-based two-sample tests from the family of $f$-divergences. The test statistic is computed from the witness function of a regularized variational representation of the divergence, which we estimate using kernel methods. The proposed test is adaptive over hyperparameters such as the kernel bandwidth and the regularization parameter. We provide theoretical guarantees for statistical test power across our family of $f$-divergence estimates. While our test covers a variety of $f$-divergences, we bring particular focus to the Hockey-Stick divergence, motivated by its applications to differential privacy auditing and machine unlearning evaluation. For two-sample testing, experiments demonstrate that different $f$-divergences are sensitive to different localized differences, illustrating the importance of leveraging diverse statistics. For machine unlearning, we propose a relative test that distinguishes true unlearning failures from safe distributional variations.

stat.ML · cs.LG

版本更新 · v3arXiv:2409.14980Google Research

(De)-regularized Maximum Mean Discrepancy Gradient Flow

Zonghao Chen, Aratrika Mustafi, Pierre Glaser, Anna Korba, Arthur Gretton, Bharath K. Sriperumbudur

原文摘要

We introduce a (de)-regularization of the Maximum Mean Discrepancy (DrMMD) and its Wasserstein gradient flow. Existing gradient flows that transport samples from source distribution to target distribution with only target samples, either lack tractable numerical implementation ($f$-divergence flows) or require strong assumptions, and modifications such as noise injection, to ensure convergence (Maximum Mean Discrepancy flows). In contrast, DrMMD flow can simultaneously (i) guarantee near-global convergence for a broad class of targets in both continuous and discrete time, and (ii) be implemented in closed form using only samples. The former is achieved by leveraging the connection between the DrMMD and the $χ^2$-divergence, while the latter comes by treating DrMMD as MMD with a de-regularized kernel. Our numerical scheme uses an adaptive de-regularization schedule throughout the flow to optimally trade off between discretization errors and deviations from the $χ^2$ regime. The potential application of the DrMMD flow is demonstrated across several numerical experiments, including a large-scale setting of training student/teacher networks.

stat.ML · cs.LG

版本更新 · v2arXiv:2505.17638Google Research

Why Diffusion Models Don't Memorize: The Role of Implicit Dynamical Regularization in Training

Tony Bonnaire, Raphaël Urfin, Giulio Biroli, Marc Mézard

原文摘要

Diffusion models have achieved remarkable success across a wide range of generative tasks. A key challenge is understanding the mechanisms that prevent their memorization of training data and allow generalization. In this work, we investigate the role of the training dynamics in the transition from generalization to memorization. Through extensive experiments and theoretical analysis, we identify two distinct timescales: an early time $τ_\mathrm{gen}$ at which models begin to generate high-quality samples, and a later time $τ_\mathrm{mem}$ beyond which memorization emerges. Crucially, we find that $τ_\mathrm{mem}$ increases linearly with the training set size $n$, while $τ_\mathrm{gen}$ remains constant. This creates a growing window of training times with $n$ where models generalize effectively, despite showing strong memorization if training continues beyond it. It is only when $n$ becomes larger than a model-dependent threshold that overfitting disappears at infinite training times. These findings reveal a form of implicit dynamical regularization in the training dynamics, which allow to avoid memorization even in highly overparameterized settings. Our results are supported by numerical experiments with standard U-Net architectures on realistic and synthetic datasets, and by a theoretical analysis using a tractable random features model studied in the high-dimensional limit.

cs.LG · cond-mat.dis-nn · stat.ML

版本更新 · v3arXiv:2502.09863Berkeley BAIR

闭式训练动力学揭示类Word2Vec模型中学到的特征与线性结构

Closed-Form Training Dynamics Reveal Learned Features and Linear Structure in Word2Vec-like Models

Dhruva Karkada, James B. Simon, Yasaman Bahri, Michael R. DeWeese

AI 速读 基于摘要

作者对word2vec损失的四次Taylor近似进行解析求解,得到仅由语料统计和超参数表达的梯度流训练动力学与最终词嵌入,并据此解释线性子空间与语义概念的形成。

cs.LG · cs.CL · stat.ML

查看原文摘要

Self-supervised word embedding algorithms such as word2vec provide a minimal setting for studying representation learning in language modeling. We examine the quartic Taylor approximation of the word2vec loss around the origin, and we show that both the resulting training dynamics and the final performance on downstream tasks are empirically very similar to those of word2vec. Our main contribution is to analytically solve for both the gradient flow training dynamics and the final word embeddings in terms of only the corpus statistics and training hyperparameters. The solutions reveal that these models learn orthogonal linear subspaces one at a time, each one incrementing the effective rank of the embeddings until model capacity is saturated. Training on Wikipedia, we find that each of the top linear subspaces represents an interpretable topic-level concept. Finally, we apply our theory to describe how linear representations of more abstract semantic concepts emerge during training; these can be used to complete analogies via vector addition.

新论文 · v1arXiv:2510.02305Google Research

Diffusion Models and the Manifold Hypothesis: Log-Domain Smoothing is Geometry Adaptive

Tyler Farghly, Peter Potaptchik, Samuel Howard, George Deligiannidis, Jakiw Pidstrigach

原文摘要

Diffusion models have achieved state-of-the-art performance, demonstrating remarkable generalisation capabilities across diverse domains. However, the mechanisms underpinning these strong capabilities remain only partially understood. A leading conjecture, based on the manifold hypothesis, attributes this success to their ability to adapt to low-dimensional geometric structure within the data. This work provides evidence for this conjecture, focusing on how such phenomena could result from the formulation of the learning problem through score matching. We inspect the role of implicit regularisation by investigating the effect of smoothing minimisers of the empirical score matching objective. Our theoretical and empirical results confirm that smoothing the score function -- or equivalently, smoothing in the log-density domain -- produces smoothing tangential to the data manifold. In addition, we show that the manifold along which the diffusion model generalises can be controlled by choosing an appropriate smoothing.

cs.LG · cs.AI · math.ST · stat.ML

版本更新 · v2arXiv:2412.20292Google Research

An analytic theory of creativity in convolutional diffusion models

Mason Kamb, Surya Ganguli

原文摘要

We obtain an analytic, interpretable and predictive theory of creativity in convolutional diffusion models. Indeed, score-matching diffusion models can generate highly original images that lie far from their training data. However, optimal score-matching theory suggests that these models should only be able to produce memorized training examples. To reconcile this theory-experiment gap, we identify two simple inductive biases, locality and equivariance, that: (1) induce a form of combinatorial creativity by preventing optimal score-matching; (2) result in fully analytic, completely mechanistically interpretable, local score (LS) and equivariant local score (ELS) machines that, (3) after calibrating a single time-dependent hyperparameter can quantitatively predict the outputs of trained convolution only diffusion models (like ResNets and UNets) with high accuracy (median $r^2$ of $0.95, 0.94, 0.94, 0.96$ for our top model on CIFAR10, FashionMNIST, MNIST, and CelebA). Our model reveals a locally consistent patch mosaic mechanism of creativity, in which diffusion models create exponentially many novel images by mixing and matching different local training set patches at different scales and image locations. Our theory also partially predicts the outputs of pre-trained self-attention enabled UNets (median $r^2 \sim 0.77$ on CIFAR10), revealing an intriguing role for attention in carving out semantic coherence from local patch mosaics.

cs.LG · cond-mat.dis-nn · cs.AI · q-bio.NC · stat.ML

版本更新 · v2arXiv:2505.22257Google Research

重新审视组相对策略优化:在策略与离策略训练的洞见

Revisiting Group Relative Policy Optimization: Insights into On-Policy and Off-Policy Training

Youssef Mroueh, Nicolas Dupuis, Brian Belgodere, Apoorva Nitsure, Mattia Rigotti, Kristjan Greenewald, Jiri Navratil, Jerret Ross 等 9 位作者

AI 速读 基于摘要

作者将 GRPO 扩展到离策略设定,并比较在策略与离策略两种 GRPO 变体在可验证奖励强化学习后训练中的表现。

cs.LG · stat.ML

查看原文摘要

We revisit Group Relative Policy Optimization (GRPO) in both on-policy and off-policy optimization regimes. Our motivation comes from recent work on off-policy Proximal Policy Optimization (PPO), which improves training stability, sampling efficiency, and memory usage. In addition, a recent analysis of GRPO suggests that estimating the advantage function with off-policy samples could be beneficial. Building on these observations, we adapt GRPO to the off-policy setting. We show that both on-policy and off-policy GRPO objectives yield an improvement in the reward. This result motivates the use of clipped surrogate objectives in the off-policy version of GRPO. We then compare the empirical performance of reinforcement learning with verifiable rewards in post-training using both GRPO variants. Our results show that off-policy GRPO either significantly outperforms or performs on par with its on-policy counterpart.

版本更新 · v3arXiv:2310.12395Google Research

Closed-Form Diffusion Models

Christopher Scarvelis, Haitz Sáez de Ocáriz Borde, Justin Solomon

原文摘要

Score-based generative models (SGMs) sample from a target distribution by iteratively transforming noise using the score function of the perturbed target. For any finite training set, this score function can be evaluated in closed form, but the resulting SGM memorizes its training data and does not generate novel samples. In practice, one approximates the score by training a neural network via score-matching. The error in this approximation promotes generalization, but neural SGMs are costly to train and sample, and the effective regularization this error provides is not well-understood theoretically. In this work, we instead explicitly smooth the closed-form score to obtain an SGM that generates novel samples without training. We analyze our model and propose an efficient nearest-neighbor-based estimator of its score function. Using this estimator, our method achieves competitive sampling times while running on consumer-grade CPUs.

cs.LG · stat.ML

版本更新 · v2arXiv:2311.03658Berkeley BAIR

线性表示假设与大语言模型的几何

The Linear Representation Hypothesis and the Geometry of Large Language Models

Kiho Park, Yo Joong Choe, Victor Veitch

AI 速读 基于摘要

该论文形式化了“线性表示假设”,提出因果内积来统一线性探测和模型引导,并在LLaMA-2上验证概念线性表示的存在。

cs.CL · cs.AI · cs.LG · stat.ML

查看原文摘要

Informally, the 'linear representation hypothesis' is the idea that high-level concepts are represented linearly as directions in some representation space. In this paper, we address two closely related questions: What does "linear representation" actually mean? And, how do we make sense of geometric notions (e.g., cosine similarity or projection) in the representation space? To answer these, we use the language of counterfactuals to give two formalizations of "linear representation", one in the output (word) representation space, and one in the input (sentence) space. We then prove these connect to linear probing and model steering, respectively. To make sense of geometric notions, we use the formalization to identify a particular (non-Euclidean) inner product that respects language structure in a sense we make precise. Using this causal inner product, we show how to unify all notions of linear representation. In particular, this allows the construction of probes and steering vectors using counterfactual pairs. Experiments with LLaMA-2 demonstrate the existence of linear representations of concepts, the connection to interpretation and control, and the fundamental role of the choice of inner product.

版本更新 · v8arXiv:1904.07272Google Research

多臂老虎机导论

Introduction to Multi-Armed Bandits

Aleksandrs Slivkins

AI 速读 基于摘要

一本以教科书方式系统介绍多臂老虎机(multi-armed bandits)的入门著作,覆盖IID奖励、对抗性奖励、上下文老虎机及与经济学相关的扩展。

cs.LG · cs.AI · cs.DS · stat.ML

查看原文摘要

Multi-armed bandits a simple but very powerful framework for algorithms that make decisions over time under uncertainty. An enormous body of work has accumulated over the years, covered in several books and surveys. This book provides a more introductory, textbook-like treatment of the subject. Each chapter tackles a particular line of work, providing a self-contained, teachable technical introduction and a brief review of the further developments; many of the chapters conclude with exercises. The book is structured as follows. The first four chapters are on IID rewards, from the basic model to impossibility results to Bayesian priors to Lipschitz rewards. The next three chapters cover adversarial rewards, from the full-feedback version to adversarial bandits to extensions with linear rewards and combinatorially structured actions. Chapter 8 is on contextual bandits, a middle ground between IID and adversarial bandits in which the change in reward distributions is completely explained by observable contexts. The last three chapters cover connections to economics, from learning in repeated games to bandits with supply/budget constraints to exploration in the presence of incentives. The appendix provides sufficient background on concentration and KL-divergence. The chapters on "bandits with similarity information", "bandits with knapsacks" and "bandits and agents" can also be consumed as standalone surveys on the respective topics.

版本更新 · v6arXiv:2207.01848Google Research

TabPFN: A Transformer That Solves Small Tabular Classification Problems in a Second

Noah Hollmann, Samuel Müller, Katharina Eggensperger, Frank Hutter

原文摘要

We present TabPFN, a trained Transformer that can do supervised classification for small tabular datasets in less than a second, needs no hyperparameter tuning and is competitive with state-of-the-art classification methods. TabPFN performs in-context learning (ICL), it learns to make predictions using sequences of labeled examples (x, f(x)) given in the input, without requiring further parameter updates. TabPFN is fully entailed in the weights of our network, which accepts training and test samples as a set-valued input and yields predictions for the entire test set in a single forward pass. TabPFN is a Prior-Data Fitted Network (PFN) and is trained offline once, to approximate Bayesian inference on synthetic datasets drawn from our prior. This prior incorporates ideas from causal reasoning: It entails a large space of structural causal models with a preference for simple structures. On the 18 datasets in the OpenML-CC18 suite that contain up to 1 000 training data points, up to 100 purely numerical features without missing values, and up to 10 classes, we show that our method clearly outperforms boosted trees and performs on par with complex state-of-the-art AutoML systems with up to 230$\times$ speedup. This increases to a 5 700$\times$ speedup when using a GPU. We also validate these results on an additional 67 small numerical datasets from OpenML. We provide all our code, the trained TabPFN, an interactive browser demo and a Colab notebook at https://github.com/automl/TabPFN.

cs.LG · stat.ML

版本更新 · v4arXiv:2110.15073Google Research

MMD Aggregated Two-Sample Test

Antonin Schrab, Ilmun Kim, Mélisande Albert, Béatrice Laurent, Benjamin Guedj, Arthur Gretton

原文摘要

We propose two novel nonparametric two-sample kernel tests based on the Maximum Mean Discrepancy (MMD). First, for a fixed kernel, we construct an MMD test using either permutations or a wild bootstrap, two popular numerical procedures to determine the test threshold. We prove that this test controls the probability of type I error non-asymptotically. Hence, it can be used reliably even in settings with small sample sizes as it remains well-calibrated, which differs from previous MMD tests which only guarantee correct test level asymptotically. When the difference in densities lies in a Sobolev ball, we prove minimax optimality of our MMD test with a specific kernel depending on the smoothness parameter of the Sobolev ball. In practice, this parameter is unknown and, hence, the optimal MMD test with this particular kernel cannot be used. To overcome this issue, we construct an aggregated test, called MMDAgg, which is adaptive to the smoothness parameter. The test power is maximised over the collection of kernels used, without requiring held-out data for kernel selection (which results in a loss of test power), or arbitrary kernel choices such as the median heuristic. We prove that MMDAgg still controls the level non-asymptotically, and achieves the minimax rate over Sobolev balls, up to an iterated logarithmic term. Our guarantees are not restricted to a specific type of kernel, but hold for any product of one-dimensional translation invariant characteristic kernels. We provide a user-friendly parameter-free implementation of MMDAgg using an adaptive collection of bandwidths. We demonstrate that MMDAgg significantly outperforms alternative state-of-the-art MMD-based two-sample tests on synthetic data satisfying the Sobolev smoothness assumption, and that, on real-world image data, MMDAgg closely matches the power of tests leveraging the use of models such as neural networks.

stat.ML · cs.LG · math.ST · stat.ME

版本更新 · v2arXiv:2210.02410Google Research

Vendi Score:面向机器学习的多样性评估指标

The Vendi Score: A Diversity Evaluation Metric for Machine Learning

Dan Friedman, Adji Bousso Dieng

AI 速读 基于摘要

提出 Vendi Score,用相似矩阵特征值香农熵的指数衡量多样性,无需参考数据集,可跨领域用于生成模型、解码算法与数据集评估。

cs.LG · stat.ML

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Diversity is an important criterion for many areas of machine learning (ML), including generative modeling and dataset curation. However, existing metrics for measuring diversity are often domain-specific and limited in flexibility. In this paper, we address the diversity evaluation problem by proposing the Vendi Score, which connects and extends ideas from ecology and quantum statistical mechanics to ML. The Vendi Score is defined as the exponential of the Shannon entropy of the eigenvalues of a similarity matrix. This matrix is induced by a user-defined similarity function applied to the sample to be evaluated for diversity. In taking a similarity function as input, the Vendi Score enables its user to specify any desired form of diversity. Importantly, unlike many existing metrics in ML, the Vendi Score does not require a reference dataset or distribution over samples or labels, it is therefore general and applicable to any generative model, decoding algorithm, and dataset from any domain where similarity can be defined. We showcase the Vendi Score on molecular generative modeling where we found it addresses shortcomings of the current diversity metric of choice in that domain. We also applied the Vendi Score to generative models of images and decoding algorithms of text where we found it confirms known results about diversity in those domains. Furthermore, we used the Vendi Score to measure mode collapse, a known shortcoming of generative adversarial networks (GANs). In particular, the Vendi Score revealed that even GANs that capture all the modes of a labeled dataset can be less diverse than the original dataset. Finally, the interpretability of the Vendi Score allowed us to diagnose several benchmark ML datasets for diversity, opening the door for diversity-informed data augmentation.

版本更新 · v2arXiv:2208.05314Google Research

Convergence of denoising diffusion models under the manifold hypothesis

Valentin De Bortoli

原文摘要

Denoising diffusion models are a recent class of generative models exhibiting state-of-the-art performance in image and audio synthesis. Such models approximate the time-reversal of a forward noising process from a target distribution to a reference density, which is usually Gaussian. Despite their strong empirical results, the theoretical analysis of such models remains limited. In particular, all current approaches crucially assume that the target density admits a density w.r.t. the Lebesgue measure. This does not cover settings where the target distribution is supported on a lower-dimensional manifold or is given by some empirical distribution. In this paper, we bridge this gap by providing the first convergence results for diffusion models in this more general setting. In particular, we provide quantitative bounds on the Wasserstein distance of order one between the target data distribution and the generative distribution of the diffusion model.

stat.ML · cs.LG · math.PR

版本更新 · v3arXiv:2209.14881Google Research

Sequential Attention for Feature Selection

Taisuke Yasuda, MohammadHossein Bateni, Lin Chen, Matthew Fahrbach, Gang Fu, Vahab Mirrokni

原文摘要

Feature selection is the problem of selecting a subset of features for a machine learning model that maximizes model quality subject to a budget constraint. For neural networks, prior methods, including those based on $\ell_1$ regularization, attention, and other techniques, typically select the entire feature subset in one evaluation round, ignoring the residual value of features during selection, i.e., the marginal contribution of a feature given that other features have already been selected. We propose a feature selection algorithm called Sequential Attention that achieves state-of-the-art empirical results for neural networks. This algorithm is based on an efficient one-pass implementation of greedy forward selection and uses attention weights at each step as a proxy for feature importance. We give theoretical insights into our algorithm for linear regression by showing that an adaptation to this setting is equivalent to the classical Orthogonal Matching Pursuit (OMP) algorithm, and thus inherits all of its provable guarantees. Our theoretical and empirical analyses offer new explanations towards the effectiveness of attention and its connections to overparameterization, which may be of independent interest.

cs.LG · stat.ML

版本更新 · v3arXiv:2206.01018Google Research

Score-Based Generative Models Detect Manifolds

Jakiw Pidstrigach

原文摘要

Score-based generative models (SGMs) need to approximate the scores $\nabla \log p_t$ of the intermediate distributions as well as the final distribution $p_T$ of the forward process. The theoretical underpinnings of the effects of these approximations are still lacking. We find precise conditions under which SGMs are able to produce samples from an underlying (low-dimensional) data manifold $\mathcal{M}$. This assures us that SGMs are able to generate the "right kind of samples". For example, taking $\mathcal{M}$ to be the subset of images of faces, we find conditions under which the SGM robustly produces an image of a face, even though the relative frequencies of these images might not accurately represent the true data generating distribution. Moreover, this analysis is a first step towards understanding the generalization properties of SGMs: Taking $\mathcal{M}$ to be the set of all training samples, our results provide a precise description of when the SGM memorizes its training data.

stat.ML · cs.LG · math.NA · math.PR

版本更新 · v3arXiv:2107.09088Google Research

奖励加权回归收敛到全局最优

Reward-Weighted Regression Converges to a Global Optimum

Miroslav Štrupl, Francesco Faccio, Dylan R. Ashley, Rupesh Kumar Srivastava, Jürgen Schmidhuber

AI 速读 基于摘要

作者首次证明在无函数逼近的一般紧致设定下,奖励加权回归(RWR)收敛到全局最优,并在有限状态动作空间给出状态值函数的R-线性收敛。

stat.ML · cs.AI · cs.LG

查看原文摘要

Reward-Weighted Regression (RWR) belongs to a family of widely known iterative Reinforcement Learning algorithms based on the Expectation-Maximization framework. In this family, learning at each iteration consists of sampling a batch of trajectories using the current policy and fitting a new policy to maximize a return-weighted log-likelihood of actions. Although RWR is known to yield monotonic improvement of the policy under certain circumstances, whether and under which conditions RWR converges to the optimal policy have remained open questions. In this paper, we provide for the first time a proof that RWR converges to a global optimum when no function approximation is used, in a general compact setting. Furthermore, for the simpler case with finite state and action spaces we prove R-linear convergence of the state-value function to the optimum.