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Deep Learning · Algorithms

Van Minh NGUYEN, Cristian Ocampo-Blandon, Aymen Askri, Louis Leconte, Ba-Hien Tran

Computational intensiveness of deep learning has motivated low-precision arithmetic designs. However, the current quantized/binarized training approaches are limited by: (1) significant performance loss due to arbitrary approximations of the latent weight gradient through its discretization/binarization function, and (2) training computational intensiveness due to the reliance on full-precision latent weights. This paper proposes a novel mathematical principle by introducing the notion of Boolean variation such that neurons made of Boolean weights and/or activations can be trained ---for the first time--- natively in Boolean domain instead of latent-weight gradient descent and real arithmetic. We explore its convergence, conduct extensively experimental benchmarking, and provide consistent complexity evaluation by considering chip architecture, memory hierarchy, dataflow, and arithmetic precision. Our approach achieves baseline full-precision accuracy in ImageNet classification and surpasses state-of-the-art results in semantic segmentation, with notable performance in image super-resolution, and natural language understanding with transformer-based models. Moreover, it significantly reduces energy consumption during both training and inference.

Optimization · Bilevel optimization

Huaqing Zhang, Lesi Chen, Jing Xu, Jingzhao Zhang

This paper studies simple bilevel problems, where a convex upper-level function is minimized over the optimal solutions of a convex lower-level problem. We first show the fundamental difficulty of simple bilevel problems, that the approximate optimal value of such problems is not obtainable by first-order zero-respecting algorithms. Then we follow recent works to pursue the weak approximate solutions. For this goal, we propose a novel method by reformulating them into functionally constrained problems. Our method achieves near-optimal rates for both smooth and nonsmooth problems. To the best of our knowledge, this is the first near-optimal algorithm that works under standard assumptions of smoothness or Lipschitz continuity for the objective functions.

Causality

Chang Deng, Kevin Bello, Pradeep Ravikumar, Bryon Aragam

Existing approaches to differentiable structure learning of directed acyclic graphs (DAGs) rely on strong identifiability assumptions in order to guarantee that global minimizers of the acyclicity-constrained optimization problem identifies the true DAG. Moreover, it has been observed empirically that the optimizer may exploit undesirable artifacts in the loss function. We explain and remedy these issues by studying the behavior of differentiable acyclicity-constrained programs under general likelihoods with multiple global minimizers. By carefully regularizing the likelihood, it is possible to identify the sparsest model in the Markov equivalence class, even in the absence of an identifiable parametrization. We first study the Gaussian case in detail, showing how proper regularization of the likelihood defines a score that identifies the sparsest model. Assuming faithfulness, it also recovers the Markov equivalence class. These results are then generalized to general models and likelihoods, where the same claims hold. These theoretical results are validated empirically, showing how this can be done using standard gradient-based optimizers (without resorting to approximations such as Gumbel-Softmax), thus paving the way for differentiable structure learning under general models and losses. Open-source code is available at \url{https://github.com/duntrain/dagrad}.

Reinforcement Learning · Multi-agent

Chenhao Zhou, Zebang Shen, zhang chao, Hanbin Zhao, Hui Qian

In this paper, we propose a provably efficient natural policy gradient algorithm called Spectral Dynamic Embedding Policy Optimization (\SDEPO) for two-player zero-sum stochastic Markov games with continuous state space and finite action space. In the policy evaluation procedure of our algorithm, a novel kernel embedding method is employed to construct a finite-dimensional linear approximations to the state-action value function. We explicitly analyze the approximation error in policy evaluation, and show that \SDEPO\ achieves an $\tilde{O}(\frac{1}{(1-\gamma)^3\epsilon})$ last-iterate convergence to the $\epsilon-$optimal Nash equilibrium, which is independent of the cardinality of the state space. The complexity result matches the best-known results for global convergence of policy gradient algorithms for single agent setting. Moreover, we also propose a practical variant of \SDEPO\ to deal with continuous action space and empirical results demonstrate the practical superiority of the proposed method.

Reinforcement Learning · Function Approximation

Long-Fei Li, Yu-Jie Zhang, Peng Zhao, Zhi-Hua Zhou

We study a new class of MDPs that employs multinomial logit (MNL) function approximation to ensure valid probability distributions over the state space. Despite its significant benefits, incorporating the non-linear function raises substantial challenges in both *statistical* and *computational* efficiency. The best-known result of Hwang and Oh [2023] has achieved an $\widetilde{\mathcal{O}}(\kappa^{-1}dH^2\sqrt{K})$ regret upper bound, where $\kappa$ is a problem-dependent quantity, $d$ is the feature dimension, $H$ is the episode length, and $K$ is the number of episodes. However, we observe that $\kappa^{-1}$ exhibits polynomial dependence on the number of reachable states, which can be as large as the state space size in the worst case and thus undermines the motivation for function approximation. Additionally, their method requires storing all historical data and the time complexity scales linearly with the episode count, which is computationally expensive. In this work, we propose a statistically efficient algorithm that achieves a regret of $\widetilde{\mathcal{O}}(dH^2\sqrt{K} + \kappa^{-1}d^2H^2)$, eliminating the dependence on $\kappa^{-1}$ in the dominant term for the first time. We then address the computational challenges by introducing an enhanced algorithm that achieves the same regret guarantee but with only constant cost. Finally, we establish the first lower bound for this problem, justifying the optimality of our results in $d$ and $K$.

Shaoqi Wang, Chunjie Yang, Siwei Lou

Neural networks (NN) are extensively studied in cutting-edge soft sensor models due to their feature extraction and function approximation capabilities. Current research into network-based methods primarily focuses on models' offline accuracy. Notably, in industrial soft sensor context, online optimizing stability and interpretability are prioritized, followed by accuracy. This requires a clearer understanding of network's training process. To bridge this gap, we propose a novel NN named the Approximated Orthogonal Projection Unit (AOPU) which has solid mathematical basis and presents superior training stability. AOPU truncates the gradient backpropagation at dual parameters, optimizes the trackable parameters updates, and enhances the robustness of training. We further prove that AOPU attains minimum variance estimation in NN, wherein the truncated gradient approximates the natural gradient. Empirical results on two chemical process datasets clearly show that AOPU outperforms other models in achieving stable convergence, marking a significant advancement in soft sensor field.

Optimization · Zero-order and Black-box Optimization

Natalie Maus, Kyurae Kim, David Eriksson, Geoff Pleiss, John Cunningham, Jacob Gardner

High-dimensional Bayesian optimization (BO) tasks such as molecular design often require $>10,$$000$ function evaluations before obtaining meaningful results. While methods like sparse variational Gaussian processes (SVGPs) reduce computational requirements in these settings, the underlying approximations result in suboptimal data acquisitions that slow the progress of optimization. In this paper we modify SVGPs to better align with the goals of BO: targeting informed data acquisition over global posterior fidelity. Using the framework of utility-calibrated variational inference (Lacoste–Julien et al., 2011), we unify GP approximation and data acquisition into a joint optimization problem, thereby ensuring optimal decisions under a limited computational budget. Our approach can be used with any decision-theoretic acquisition function and is readily compatible with trust region methods like TuRBO (Eriksson et al., 2019). We derive efficient joint objectives for the expected improvement (EI) and knowledge gradient (KG) acquisition functions in both the standard and batch BO settings. On a variety of recent high dimensional benchmark tasks in control and molecular design, our approach significantly outperforms standard SVGPs and is capable of achieving comparable rewards with up to $10\times$ fewer function evaluations.

Hongren Yan, Yuhua Qian, Furong Peng, Jiachen Luo, zheqing zhu, Feijiang Li

Neural Collapse (NC) was a recently discovered phenomenon that the output features and the classifier weights of the neural network converge to optimal geometric structures at the Terminal Phase of Training (TPT) under various losses. However, the relationship between these optimal structures at TPT and the classification performance remains elusive, especially in imbalanced learning. Even though it is noticed that fixing the classifier to an optimal structure can mitigate the minority collapse problem, the performance is still not comparable to the classical imbalanced learning methods with a learnable classifier. In this work, we find that the optimal structure can be designed to represent a better classification rule, and thus achieve better performance. In particular, we justify that, to achieve better classification, the features from the minor classes should align with more directions. This justification then yields a decision rule called the Generalized Classification Rule (GCR) and we also term these directions as the centers of the classes. Then we study the NC under an MSE-type loss via the Unconstrained Features Model (UFM) framework where (1) the features from a class tend to collapse to the mean of the corresponding centers of that class (named Neural Collapse to Multiple Centers (NCMC)) at the global optimum, and (2) the original classifier approximates a surrogate to GCR when NCMC occurs. Based on the analysis, we develop a strategy for determining the number of centers and propose a Cosine Loss function for the fixed classifier that induces NCMC. Our experiments have shown that the Cosine Loss can induce NCMC and has performance on long-tail classification comparable to the classical imbalanced learning methods.

Reinforcement Learning · Function Approximation

Davide Maran, Alberto Maria Metelli, Matteo Papini, Marcello Restelli

Achieving the no-regret property for Reinforcement Learning (RL) problems in continuous state and action-space environments is one of the major open problems in the field. Existing solutions either work under very specific assumptions or achieve bounds that are vacuous in some regimes. Furthermore, many structural assumptions are known to suffer from a provably unavoidable exponential dependence on the time horizon $H$ in the regret, which makes any possible solution unfeasible in practice. In this paper, we identify _local linearity_ as the feature that makes Markov Decision Processes (MDPs) both _learnable_ (sublinear regret) and _feasible_ (regret that is polynomial in $H$). We define a novel MDP representation class, namely _Locally Linearizable MDPs_, generalizing other representation classes like Linear MDPs and MDPS with low inherent Belmman error. Then, i) we introduce **Cinderella**, a no-regret algorithm for this general representation class, and ii) we show that all known learnable and feasible MDP families are representable in this class. We first show that all known feasible MDPs belong to a family that we call _Mildly Smooth MDPs_. Then, we show how any mildly smooth MDP can be represented as a Locally Linearizable MDP by an appropriate choice of representation. This way, **Cinderella** is shown to achieve state-of-the-art regret bounds for all previously known (and some new) continuous MDPs for which RL is learnable and feasible.

Miscellaneous Aspects of Machine Learning · Unsupervised and Semi-supervised Learning

Eduardo Laber, Miguel Batista

Average-link is widely recognized as one of the most popular and effective methods for building hierarchical agglomerative clustering. The available theoretical analyses show that this method has a much better approximation than other popular heuristics, as single-linkage and complete-linkage, regarding variants of Dasgupta's cost function [STOC 2016]. However, these analyses do not separate average-link from a random hierarchy and they are not appealing for metric spaces since every hierarchical clustering has a $1/2$ approximation with regard to the variant of Dasgupta's functionthat is employed for dissimilarity measures [Moseley and Yang 2020]. In this paper, we present a comprehensive study of the performance of \avglink \, in metric spaces, regarding several natural criteria that capture separability and cohesion, and are more interpretable than Dasgupta's cost function and its variants. We also present experimental results with real datasets that, together with our theoretical analyses, suggest that average-link is a better choice than other related methods when both cohesion and separability are important goals.

Yonggang Zhang, Jie Lu, Bo Peng, Zhen Fang, Yiu-ming Cheung

Out-of-distribution (OOD) detection is critical for deploying machine learning models in the open world. To design scoring functions that discern OOD data from the in-distribution (ID) cases from a pre-trained discriminative model, existing methods tend to make rigorous distributional assumptions either explicitly or implicitly due to the lack of knowledge about the learned feature space in advance. The mismatch between the learned and assumed distributions motivates us to raise a fundamental yet under-explored question: \textit{Is it possible to deterministically model the feature distribution while pre-training a discriminative model?}This paper gives an affirmative answer to this question by presenting a Distributional Representation Learning (\texttt{DRL}) framework for OOD detection. In particular, \texttt{DRL} explicitly enforces the underlying feature space to conform to a pre-defined mixture distribution, together with an online approximation of normalization constants to enable end-to-end training. Furthermore, we formulate \texttt{DRL} into a provably convergent Expectation-Maximization algorithm to avoid trivial solutions and rearrange the sequential sampling to guide the training consistency. Extensive evaluations across mainstream OOD detection benchmarks empirically manifest the superiority of the proposed \texttt{DRL} over its advanced counterparts.

Generative Models

Yasi Zhang, Peiyu Yu, Yaxuan Zhu, Yingshan CHANG, Feng Gao, Ying Nian Wu, Oscar Leong

Generative models based on flow matching have attracted significant attention for their simplicity and superior performance in high-resolution image synthesis. By leveraging the instantaneous change-of-variables formula, one can directly compute image likelihoods from a learned flow, making them enticing candidates as priors for downstream tasks such as inverse problems. In particular, a natural approach would be to incorporate such image probabilities in a maximum-a-posteriori (MAP) estimation problem. A major obstacle, however, lies in the slow computation of the log-likelihood, as it requires backpropagating through an ODE solver, which can be prohibitively slow for high-dimensional problems. In this work, we propose an iterative algorithm to approximate the MAP estimator efficiently to solve a variety of linear inverse problems. Our algorithm is mathematically justified by the observation that the MAP objective can be approximated by a sum of $N$ ``local MAP'' objectives, where $N$ is the number of function evaluations. By leveraging Tweedie's formula, we show that we can perform gradient steps to sequentially optimize these objectives. We validate our approach for various linear inverse problems, such as super-resolution, deblurring, inpainting, and compressed sensing, and demonstrate that we can outperform other methods based on flow matching. Code is available at \url{https://github.com/YasminZhang/ICTM}.

Generative Models · In Context Learning

Aleksandar Petrov, Tom Lamb, Alasdair Paren, Philip Torr, Adel Bibi

Zero-shot and in-context learning enable solving tasks without model fine-tuning, making them essential for developing generative model solutions. Therefore, it is crucial to understand whether a pretrained model can be prompted to approximate any function, i.e., whether it is a universal in-context approximator. While it was recently shown that transformer models do possess this property, these results rely on their attention mechanism. Hence, these findings do not apply to fully recurrent architectures like RNNs, LSTMs, and the increasingly popular SSMs. We demonstrate that RNNs, LSTMs, GRUs, Linear RNNs, and linear gated architectures such as Mamba and Hawk/Griffin can also serve be universal in-context approximators. To streamline our argument, we introduce a programming language called LSRL that compiles to these fully recurrent architectures. LSRL may be of independent interest for further studies of fully recurrent models, such as constructing interpretability benchmarks. We also study the role of multiplicative gating and observe that architectures incorporating such gating (e.g., LSTMs, GRUs, Hawk/Griffin) can implement certain operations more stably, making them more viable candidates for practical in-context universal approximation.

Theory · Reinforcement Learning and Planning

Philip Amortila, Dylan J Foster, Nan Jiang, Akshay Krishnamurthy, Zak Mhammedi

Real-world applications of reinforcement learning often involve environments where agents operate on complex, high-dimensional observations, but the underlying (``latent'') dynamics are comparatively simple. However, beyond restrictive settings such as tabular latent dynamics, the fundamental statistical requirements and algorithmic principles for *reinforcement learning under latent dynamics* are poorly understood. This paper addresses the question of reinforcement learning under *general latent dynamics* from a statistical and algorithmic perspective. On the statistical side, our main negativeresult shows that *most* well-studied settings for reinforcement learning with function approximation become intractable when composed with rich observations; we complement this with a positive result, identifying *latent pushforward coverability* as ageneral condition that enables statistical tractability. Algorithmically, we develop provably efficient *observable-to-latent* reductions ---that is, reductions that transform an arbitrary algorithm for the latent MDP into an algorithm that can operate on rich observations--- in two settings: one where the agent has access to hindsightobservations of the latent dynamics (Lee et al., 2023) and onewhere the agent can estimate *self-predictive* latent models (Schwarzer et al., 2020). Together, our results serve as a first step toward a unified statistical and algorithmic theory forreinforcement learning under latent dynamics.

Theory · Reinforcement Learning and Planning

Asaf Cassel, Aviv Rosenberg

Policy Optimization (PO) methods are among the most popular Reinforcement Learning (RL) algorithms in practice. Recently, Sherman et al. [2023a] proposed a PO-based algorithm with rate-optimal regret guarantees under the linear Markov Decision Process (MDP) model. However, their algorithm relies on a costly pure exploration warm-up phase that is hard to implement in practice. This paper eliminates this undesired warm-up phase, replacing it with a simple and efficient contraction mechanism. Our PO algorithm achieves rate-optimal regret with improved dependence on the other parameters of the problem (horizon and function approximation dimension) in two fundamental settings: adversarial losses with full-information feedback and stochastic losses with bandit feedback.

Computer Vision

Chen Hang, Zhe Ma, Haoming Chen, Xuwei Fang, Vincent Xie, Faming Fang, Guixu Zhang, Hongbin Wang

In image editing, Denoising Diffusion Implicit Models (DDIM) inversion has become a widely adopted method and is extensively used in various image editing approaches. The core concept of DDIM inversion stems from the deterministic sampling technique of DDIM, which allows the DDIM process to be viewed as an Ordinary Differential Equation (ODE) process that is reversible. This enables the prediction of corresponding noise from a reference image, ensuring that the restored image from this noise remains consistent with the reference image. Image editing exploits this property by modifying the cross-attention between text and images to edit specific objects while preserving the remaining regions. However, in the DDIM inversion, using the $t-1$ time step to approximate the noise prediction at time step $t$ introduces errors between the restored image and the reference image. Recent approaches have modeled each step of the DDIM inversion process as finding a fixed-point problem of an implicit function. This approach significantly mitigates the error in the restored image but lacks theoretical support regarding the existence of such fixed points. Therefore, this paper focuses on the study of fixed points in DDIM inversion and provides theoretical support. Based on the obtained theoretical insights, we further optimize the loss function for the convergence of fixed points in the original DDIM inversion, improving the visual quality of the edited image. Finally, we extend the fixed-point based image editing to the application of unsupervised image dehazing, introducing a novel text-based approach for unsupervised dehazing.

Theory · Everything Else

Noah Amsel, Tyler Chen, Anne Greenbaum, Cameron Musco, Christopher Musco

Approximating the action of a matrix function $f(\vec{A})$ on a vector $\vec{b}$ is an increasingly important primitive in machine learning, data science, and statistics, with applications such as sampling high dimensional Gaussians, Gaussian process regression and Bayesian inference, principle component analysis, and approximating Hessian spectral densities.Over the past decade, a number of algorithms enjoying strong theoretical guarantees have been proposed for this task.Many of the most successful belong to a family of algorithms called Krylov subspace methods.Remarkably, a classic Krylov subspace method, called the Lanczos method for matrix functions (Lanczos-FA), frequently outperforms newer methods in practice. Our main result is a theoretical justification for this finding: we show that, for a natural class of rational functions, Lanczos-FA matches the error of the best possible Krylov subspace method up to a multiplicative approximation factor. The approximation factor depends on the degree of $f(x)$'s denominator and the condition number of $\vec{A}$, but not on the number of iterations $k$. Our result provides a strong justification for the excellent performance of Lanczos-FA, especially on functions that are well approximated by rationals, such as the matrix square root.

Deep Learning · Theory

Hugo Chateau-Laurent, Frederic Alexandre

Neural Episodic Control is a powerful reinforcement learning framework that employs a differentiable dictionary to store non-parametric memories. It was inspired by episodic memory on the functional level, but lacks a direct theoretical connection to the associative memory models generally used to implement such a memory. We first show that the dictionary is an instance of the recently proposed Universal Hopfield Network framework. We then introduce a continuous approximation of the dictionary readout operation in order to derive two energy functions that are Lyapunov functions of the dynamics. Finally, we empirically show that the dictionary outperforms the Max separation function, which had previously been argued to be optimal, and that performance can further be improved by replacing the Euclidean distance kernel by a Manhattan distance kernel. These results are enabled by the generalization capabilities of the dictionary, so a novel criterion is introduced to disentangle memorization from generalization when evaluating associative memory models.

Souradip Chakraborty, Soumya Suvra Ghosal, Ming Yin, Dinesh Manocha, Mengdi Wang, Amrit Singh Bedi, Furong Huang

Aligning foundation models is essential for their safe and trustworthy deployment. However, traditional fine-tuning methods are computationally intensive and require updating billions of model parameters. A promising alternative, alignment via decoding, adjusts the response distribution directly without model updates to maximize a target reward $r$, thus providing a lightweight and adaptable framework for alignment. However, principled decoding methods rely on oracle access to an optimal Q-function ($Q^*$), which is often unavailable in practice. Hence, prior SoTA methods either approximate this $Q^*$ using $Q^{\pi_{\text{sft}}}$ (derived from the reference $\texttt{SFT}$ model) or rely on short-term rewards, resulting in sub-optimal decoding performance. In this work, we propose $\texttt{Transfer Q}^*$, which implicitly estimates the optimal value function for a target reward $r$ through a baseline model $\rho_{\texttt{BL}}$ aligned with a baseline reward $r_{\texttt{BL}}$ (which can be different from the target reward $r$). Theoretical analyses of $\texttt{Transfer Q}^*$ provide a rigorous characterization of its optimality, deriving an upper bound on the sub-optimality gap and identifying a hyperparameter to control the deviation from the pre-trained reference $\texttt{SFT}$ model based on user needs. Our approach significantly reduces the sub-optimality gap observed in prior SoTA methods and demonstrates superior empirical performance across key metrics such as coherence, diversity, and quality in extensive tests on several synthetic and real datasets.

Reinforcement Learning · Function Approximation

Long-Fei Li, Peng Zhao, Zhi-Hua Zhou

We study episodic linear mixture MDPs with the unknown transition and adversarial rewards under full-information feedback, employing *dynamic regret* as the performance measure. We start with in-depth analyses of the strengths and limitations of the two most popular methods: occupancy-measure-based and policy-based methods. We observe that while the occupancy-measure-based method is effective in addressing non-stationary environments, it encounters difficulties with the unknown transition. In contrast, the policy-based method can deal with the unknown transition effectively but faces challenges in handling non-stationary environments. Building on this, we propose a novel algorithm that combines the benefits of both methods. Specifically, it employs (i) an *occupancy-measure-based global optimization* with a two-layer structure to handle non-stationary environments; and (ii) a *policy-based variance-aware value-targeted regression* to tackle the unknown transition. We bridge these two parts by a novel conversion. Our algorithm enjoys an $\widetilde{\mathcal{O}}(d \sqrt{H^3 K} + \sqrt{HK(H + \bar{P}_K)})$ dynamic regret, where $d$ is the feature mapping dimension, $H$ is the episode length, $K$ is the number of episodes, $\bar{P}_K$ is the non-stationarity measure. We show it is minimax optimal up to logarithmic factors by establishing a matching lower bound. To the best of our knowledge, this is the **first** work that achieves **near-optimal** dynamic regret for adversarial linear mixture MDPs with the unknown transition without prior knowledge of the non-stationarity measure.