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Theory · Learning Theory

Yuzhou Cao, Han Bao, Lei Feng, Bo An

Surrogate regret bounds, also known as excess risk bounds, bridge the gap between the convergence rates of surrogate and target losses. The regret transfer is lossless if the surrogate regret bound is linear. While convex smooth surrogate losses are appealing in particular due to the efficient estimation and optimization, the existence of a trade-off between the loss smoothness and linear regret bound has been believed in the community. Under this scenario, the better optimization and estimation properties of convex smooth surrogate losses may inevitably deteriorate after undergoing the regret transfer onto a target loss. We overcome this dilemma for arbitrary discrete target losses by constructing a convex smooth surrogate loss, which entails a linear surrogate regret bound composed with a tailored prediction link. The construction is based on Fenchel--Young losses generated by the *convolutional negentropy*, which are equivalent to the infimal convolution of a generalized negentropy and the target Bayes risk. Consequently, the infimal convolution enables us to derive a smooth loss while maintaining the surrogate regret bound linear. We additionally benefit from the infimal convolution to have a consistent estimator of the underlying class probability. Our results are overall a novel demonstration of how convex analysis penetrates into optimization and statistical efficiency in risk minimization.

Optimization · Discrete Optimization

Haoyang Liu, Jie Wang, Yuyang Cai, Xiongwei Han, Yufei Kuang, Jianye Hao

Optimization modeling is one of the most crucial but technical parts of operations research (OR). To automate the modeling process, existing works have leveraged large language models (LLMs), prompting them to break down tasks into steps for generating variables, constraints, and objectives. However, due to the highly complex mathematical structures inherent in OR problems, standard fixed-step decomposition often fails to achieve high performance. To address this challenge, we introduce OptiTree, a novel tree search approach designed to enhance modeling capabilities for complex problems through adaptive problem decomposition into simpler subproblems. Specifically, we develop a modeling tree that organizes a wide range of OR problems based on their hierarchical problem taxonomy and complexity, with each node representing a problem category and containing relevant high-level modeling thoughts. Given a problem to model, we recurrently search the tree to identify a series of simpler subproblems and synthesize the global modeling thoughts by adaptively integrating the hierarchical thoughts. Experiments show that OptiTree significantly improves the modeling accuracy compared to the state-of-the-art, achieving over 10% improvements on the challenging benchmarks.

Theory · Learning Theory

Yiwen Kou, Raghu Meka

Agnostic learning of Boolean halfspaces is a fundamental problem in computational learning theory, but it is known to be computationally hard even for weak learning. Recent work \citep{chandrasekaran2024smoothed} proposed smoothed analysis as a way to bypass such hardness, but existing frameworks rely on additive Gaussian perturbations, making them unsuitable for discrete domains. We introduce a new smoothed agnostic learning framework for Boolean inputs, where perturbations are modeled via random bit flips. This defines a natural discrete analogue of smoothed optimality generalizing the Gaussian case. Under strictly subexponential assumptions on the input distribution, we give an efficient algorithm for learning halfspaces in this model, with runtime and sample complexity $\tilde{O}(n^{\mathrm{poly}(\frac{1}{\sigma\epsilon})})$. Previously, such algorithms were known only with strong structural assumptions for the discrete hypercube—for example, independent coordinates or symmetric distributions. Our result provides the first computationally efficient guarantee for smoothed agnostic learning of halfspaces over the Boolean hypercube, bridging the gap between worst-case intractability and practical learnability in discrete settings.

Optimization · Discrete Optimization

Davide Straziota, Elizaveta Demyanenko, Carlo Baldassi, Carlo Lucibello

We consider random instances of non-convex perceptron problems in the high-dimensional limit of a large number of examples $M$ and weights $N$, with finite load $\alpha = M/N$. We develop a formalism based on replica theory to predict the fundamental limits of efficiently sampling the solution space using generative diffusion algorithms, conjectured to be saturated when the score function is provided by Approximate Message Passing. For the spherical perceptron with negative margin $\kappa$, we find that the uniform distribution over solutions can be efficiently sampled in most of the Replica Symmetric region of the $\alpha$–$\kappa$ plane. In contrast, for binary weights, sampling from the uniform distribution remains intractable. A theoretical analysis of this obstruction leads us to identify a potential $U(s) = -\log(s)$, under which the corresponding tilted distribution becomes efficiently samplable via diffusion. Moreover, we show numerically that an annealing procedure over the shape of this potential yields a fast and robust Markov Chain Monte Carlo algorithm for sampling the solution space of the binary perceptron.

Social Aspects · Trustworthy Machine Learning

Advik Basani, Xiao Zhang

LLMs have demonstrated impressive capabilities across various natural language processing tasks yet remain vulnerable to prompts, known as jailbreak attacks, carefully designed to bypass safety guardrails and elicit harmful responses. Traditional methods rely on manual heuristics that suffer from limited generalizability. Despite being automatic, optimization-based attacks often produce unnatural jailbreak prompts that can be easily detected by safety filters or require high computational costs due to discrete token optimization. This paper introduces *Generative Adversarial Suffix Prompter* (GASP), a novel automated framework that can efficiently generate human-readable jailbreak prompts in a fully black-box setting. In particular, GASP leverages latent Bayesian optimization to craft adversarial suffixes by efficiently exploring continuous latent spaces, gradually optimizing the suffix generator to improve attack efficacy while balancing prompt coherence via a targeted iterative refinement procedure. Through comprehensive experiments, we show that GASP can produce natural adversarial prompts, significantly improving jailbreak success, reducing training times, and accelerating inference speed, thus making it an efficient and scalable solution for red-teaming LLMs.

Optimization · Discrete Optimization

Yiran Yang, Rui Chen

In this paper, we consider a score-based Integer Programming (IP) approach for solving the Bayesian Network Structure Learning (BNSL) problem. State-of-the-art BNSL IP formulations suffer from the exponentially large number of variables and constraints. A standard approach in IP to address such challenges is to employ row and column generation techniques, which dynamically generate rows and columns, while the complex pricing problem remains a computational bottleneck for BNSL. For the general class of $\ell_0$-penalized likelihood scores, we show how the pricing problem can be reformulated as a difference of submodular optimization problem, and how the Difference of Convex Algorithm (DCA) can be applied as an inexact method to efficiently solve the pricing problems. Empirically, we show that, for continuous Gaussian data, our row and column generation approach yields solutions with higher quality than state-of-the-art score-based approaches, especially when the graph density increases, and achieves comparable performance against benchmark constraint-based and hybrid approaches, even when the graph size increases.

Deep Learning · Generative Models and Autoencoders

Jiayu Bai, Zhanbo Feng, Zhijie Deng, TianQi Hou, Robert Qiu, Zenan Ling

Consistency Models (CMs) have shown promise for efficient one-step generation. However, most existing CMs rely on manually designed discretization schemes, which can cause repeated adjustments for different noise schedules and datasets. To address this, we propose a unified framework for the automatic and adaptive discretization of CMs, formulating it as an optimization problem with respect to the discretization step. Concretely, during the consistency training process, we propose using local consistency as the optimization objective to ensure trainability by avoiding excessive discretization, and taking global consistency as a constraint to ensure stability by controlling the denoising error in the training target. We establish the trade-off between local and global consistency with a Lagrange multiplier. Building on this framework, we achieve adaptive discretization for CMs using the Gauss-Newton method. We refer to our approach as ADCMs. Experiments demonstrate that ADCMs significantly improve the training efficiency of CMs, achieving superior generative performance with minimal training overhead on both CIFAR-10 and ImageNet. Moreover, ADCMs exhibit strong adaptability to more advanced DM variants. Code is available at \url{https://github.com/rainstonee/ADCM}.

Reinforcement Learning · Deep RL

Zhenrui Yue, Bowen Jin, Huimin Zeng, Honglei Zhuang, Zhen Qin, Jinsung Yoon, Lanyu Shang, Jiawei Han, Dong Wang

Recent advances in large language models (LLMs) have introduced latent reasoning as a promising alternative to autoregressive reasoning. By performing internal computation with hidden states from previous steps, latent reasoning benefit from more informative features rather than sampling a discrete chain-of-thought (CoT) path. Yet latent reasoning approaches are often incompatible with LLMs, as their continuous paradigm conflicts with the discrete nature of autoregressive generation. Moreover, these methods rely on CoT traces for training and thus fail to exploit the inherent reasoning patterns of LLMs. In this work, we explore latent reasoning by leveraging the intrinsic capabilities of LLMs via reinforcement learning (RL). To this end, we introduce hybrid reasoning policy optimization (HRPO), an RL-based hybrid latent reasoning approach that (1) integrates prior hidden states into sampled tokens with a learnable gating mechanism, and (2) initializes training with predominantly token embeddings while progressively incorporating more hidden features. This design maintains LLMs' generative capabilities and incentivizes hybrid reasoning using both discrete and continuous representations. In addition, the hybrid HRPO introduces stochasticity into latent reasoning via token sampling, thereby enabling RL-based optimization without requiring CoT trajectories. Extensive evaluations across diverse benchmarks show that HRPO outperforms prior methods in both knowledge- and reasoning-intensive tasks. Furthermore, HRPO-trained LLMs remain interpretable and exhibit intriguing behaviors like cross-lingual patterns and shorter completion lengths, highlighting the potential of our RL-based approach and offer insights for future work in latent reasoning.

Deep Learning · Algorithms

Lancheng Zou, Shuo Yin, Zehua Pei, Tsung-Yi Ho, Farzan Farnia, Bei Yu

Channel permutation is a powerful technique for enhancing the accuracy of N:M sparse models by reordering the channels of weight matrices to prioritize the retention of important weights. However, traditional channel permutation methods rely on handcrafted quality metrics, which often fail to accurately capture the true impact of pruning on model performance. To address this limitation, we propose PermLLM, a novel post-training pruning framework that introduces learnable channel permutation (LCP) for N:M sparsity. LCP leverages Sinkhorn normalization to transform discrete permutation matrices into differentiable soft permutation matrices, enabling end-to-end optimization. Additionally, PermLLM incorporates an efficient block-wise channel permutation strategy, which significantly reduces the number of learnable parameters and computational complexity. PermLLM seamlessly integrates with existing one-shot pruning methods to adaptively optimize channel permutations, effectively mitigating pruning-induced errors. Extensive experiments on the LLaMA series, Qwen, and OPT models demonstrate that PermLLM achieves superior performance in optimizing N:M sparse models.

Theory · Learning Theory

Fares El Khoury, Edouard Pauwels, Samuel Vaiter, Michael Arbel

Bilevel optimization has emerged as a technique for addressing a wide range of machine learning problems that involve an outer objective implicitly determined by the minimizer of an inner problem. While prior works have primarily focused on the parametric setting, a learning-theoretic foundation for bilevel optimization in the nonparametric case remains relatively unexplored. In this paper, we take a first step toward bridging this gap by studying Kernel Bilevel Optimization (KBO), where the inner objective is optimized over a reproducing kernel Hilbert space. This setting enables rich function approximation while providing a foundation for rigorous theoretical analysis. In this context, we derive novel finite-sample generalization bounds for KBO, leveraging tools from empirical process theory. These bounds further allow us to assess the statistical accuracy of gradient-based methods applied to the empirical discretization of KBO. We numerically illustrate our theoretical findings on a synthetic instrumental variable regression task.

Optimization · Discrete Optimization

Guansheng Peng, Lining Xing, Fuyan Ma, Aldy Gunawan, Guopeng Song, Pieter Vansteenwegen

Recent years have witnessed a surge of interest in solving combinatorial optimization problems (COPs) using machine learning techniques. Motivated by this trend, we propose a learning-augmented exact approach for tackling an NP-hard COP, the Orienteering Problem with Time Windows, which aims to maximize the total score collected by visiting a subset of vertices in a graph within their time windows. Traditional exact algorithms rely heavily on domain expertise and meticulous design, making it hard to achieve further improvements. By leveraging deep learning models to learn effective relaxations of problem restrictions from data, our approach enables significant performance gains in an exact dynamic programming algorithm. We propose a novel graph convolutional network that predicts the directed edges defining the relaxation. The network is trained in a supervised manner, using optimal solutions as high-quality labels. Experimental results demonstrate that the proposed learning-augmented algorithm outperforms the state-of-the-art exact algorithm, achieving a 38% speedup on Solomon’s benchmark and more than a sevenfold improvement on the more challenging Cordeau’s benchmark.

Optimization · Discrete Optimization

Nguyen Do, Bach Ngo, Youval Kashuv, Canh Pham, Hanghang Tong, My T. Thai

We study the Quality of Service Degradation (QoSD) problem, in which an adversary perturbs edge weights to degrade network performance. This setting arises in both network infrastructures and distributed ML systems, where communication quality, not just connectivity, determines functionality. While classical methods rely on combinatorial optimization, and recent ML approaches address only restricted linear variants with small-size networks, no prior model directly tackles the QoSD problem under nonlinear edge-weight functions. This work proposes Hephaestus, a self-reinforcing generative framework that synthesizes feasible solutions in latent space, to fill this gap. Our method includes three phases: (1) Forge: a Predictive Path-Stressing (PPS) algorithm that uses graph learning and approximation to produce feasible solutions with performance guarantee, (2) Morph: a new theoretically grounded training paradigm for Mixture of Conditional VAEs guided by an energy-based model to capture solution feature distributions, and (3) Refine: a reinforcement learning agent that explores this space to generate progressively near-optimal solutions using our designed differentiable reward function. Experiments on both synthetic and real-world networks show that our approach consistently outperforms classical and ML baselines, particularly in scenarios with nonlinear cost functions where traditional methods fail to generalize.

Optimization · Discrete Optimization

Shiyue Wang, Ziao Guo, Changhong Lu, Junchi Yan

Langevin Dynamics (LD) and its discrete proposal have been widely applied in the field of Combinatorial Optimization (CO). Both sampling-based and data-driven approaches have benefited significantly from these methods. However, LD's reliance on Gaussian noise limits its ability to escape narrow local optima, requires costly parallel chains, and performs poorly in rugged landscapes or with non-strict constraints. These challenges have impeded the development of more advanced approaches. To address these issues, we introduce Fractional Langevin Dynamics (FLD) for CO, replacing Gaussian noise with $\alpha$-stable L\'evy noise. FLD can escape from local optima more readily via L\'evy flights, and in multiple-peak CO problems with high potential barriers it exhibits a polynomial escape time that outperforms the exponential escape time of LD. Moreover, FLD coincides with LD when $\alpha = 2$, and by tuning $\alpha$ it can be adapted to a wider range of complex scenarios in the CO fields. We provide theoretical proof that our method offers enhanced exploration capabilities and improved convergence. Experimental results on the Maximum Independent Set, Maximum Clique, and Maximum Cut problems demonstrate that incorporating FLD advances both sampling-based and data-driven approaches, achieving state-of-the-art (SOTA) performance in most of the experiments.

Probabilistic Methods · Bayesian Models and Methods

Roberto Gheda, Abele Mălan, Thiago Guzella, Carlo Lancia, Robert Birke, Lydia Chen

Bayesian Network models are a powerful tool to collaboratively optimize production processes in various manufacturing industries. When interacting, collaborating parties must preserve their business secrets by maintaining the confidentiality of their model structures and parameters. While most realistic industry scenarios involve hybrid settings, handling both discrete and continuous data, current state-of-the-art methods for collaborative and confidential inference only support discrete data and have high communication costs. In a centralized setting, Junction Trees enable efficient inference even in hybrid scenarios without discretizing continuous variables, but no extension for collaborative and confidential scenarios exists. To address this research gap, we introduce Hybrid CCJT, the first framework for confidential multiparty inference in hybrid domains with semi-honest, non-colluding adversaries, comprising: (i) a method to construct a strongly-rooted Junction Tree across collaborating parties through a novel construct of interface cliques; and, (ii) a protocol for confidential inference built upon multiparty computation primitives comprising a one-time alignment phase and a belief propagation system for combining the inference results across the Junction Tree cliques. Extensive evaluation on nine datasets shows that Hybrid CCJT improves the predictive accuracy of continuous target variables by 32% on average compared to the state-of-the-art, while reducing communication costs by a median 10.4x under purely discrete scenarios.

Optimization · Neural Network Optimization

Sen Bai, Chunqi Yang, Xin Bai, Xin Zhang, Zhengang Jiang

Binary (0-1) integer programming (BIP) is pivotal in scientific domains requiring discrete decision-making. As the advance of AI computing, recent works explore neural network-based solver for integer linear programming (ILP) problems. Yet, they lack scalability for tackling nonlinear challenges. To handle nonlinearities, state-of-the-art Branch-and-Cut solvers employ linear relaxations, leading to exponential growth in auxiliary variables and severe computation limitations. To overcome these limitations, we propose BIPNN, an unsupervised learning framework to solve BIP problems via hypergraph neural networks (HyperGNN). Specifically, (i) BIPNN reformulates BIPs-constrained, discrete, and nonlinear (sin, log, exp) optimization problems-into unconstrained, differentiable, and polynomial loss functions. The reformulation stems from the observation of a precise one-to-one mapping between polynomial BIP objectives and hypergraph structures, enabling the unsupervised training of HyperGNN to optimize BIP problems in an end-to-end manner. On this basis, (ii) we propose a GPU-accelerated and continuous-annealing-enhanced training pipeline for BIPNN. The pipeline enables BIPNN to optimize large-scale nonlinear terms in BIPs fully in parallel via straightforward gradient descent, thus significantly reducing the training cost while ensuring the generation of discrete, high-quality solutions. Extensive experiments on synthetic and real-world datasets highlight the superiority of our approach.

Applications

Jichen Zhang, Liqun Zhao, Antonis Papachristodoulou, Jack Umenberger

Diffusion models have shown remarkable potential in planning and control tasks due to their ability to represent multimodal distributions over actions and trajectories. However, ensuring safety under constraints remains a critical challenge for diffusion models. This paper proposes Constrained Diffusers, an extended framework for planning and control that incorporates distribution-level constraints into pre-trained diffusion models without retraining or architectural modifications. Inspired by constrained optimization, we apply a constrained Langevin samplingfor the reverse diffusion process that jointly optimizes the trajectory and realizes constraint satisfaction through three iterative algorithms: projected method, primal-dual method and augmented Lagrangian methods. In addition, we incorporate discrete control barrier functions as constraints for constrained diffusers to guarantee safety in online implementation, following a receding-horizon control that we generate a short-horizon plan and execute only the first action before replanning. Experiments in Maze2D, locomotion, and PyBullet ball running tasks demonstrate that our proposed methods achieve constraint satisfaction with less computation time, and are competitive with existing methods in environments with static and time-varying constraints.

Optimization · Discrete Optimization

Chenglin Fan, Dahoon Lee, Euiwoong Lee

Correlation Clustering (CC) is a foundational problem in unsupervised learning that models binary similarity relations using labeled graphs. While classical CC has been well studied, many real-world applications involve more nuanced relationships—either multi-class categorical interactions or varying confidence levels in edge labels. To address these, two natural generalizations have been proposed: Chromatic Correlation Clustering (CCC), which assigns semantic colors to edge labels, and pseudometric-weighted CC, which allows edge weights satisfying the triangle inequality. In this paper, we develop improved approximation algorithms for both settings. Our approach leverages LP-based pivoting techniques combined with problem-specific rounding functions. For the pseudometric-weighted correlation clustering problem, we present a tight $\frac{10}{3}$-approximation algorithm, matching the best possible bound achievable within the framework of standard LP relaxation combined with specialized rounding. For the Chromatic Correlation Clustering (CCC) problem, we improve the approximation ratio from the previous best of $2.5$ to $2.15$, and we establish a lower bound of $2.11$ within the same analytical framework, highlighting the near-optimality of our result.

Optimization

Zhonglin Xie, Yiman Fong, Haoran Yuan, Zaiwen Wen

A common approach for accelerating optimization algorithms is to minimize the loss achieved in a fixed time, which enables a differentiable framework with respect to the algorithm's hyperparameters. In contrast, the complementary objective of minimizing the time to reach a target loss is traditionally considered non-differentiable. To address this limitation, we propose a differentiable discrete stopping time and theoretically justify it based on its connection to continuous differential equations. We design an efficient algorithm to compute its sensitivities, thereby enabling a new differentiable formulation for directly accelerating algorithms. We demonstrate its effectiveness in applications such as online hyperparameter tuning and learning to optimize. Our proposed methods show superior performance in comprehensive experiments across various problems, which confirms their effectiveness.

Reinforcement Learning · Multi-agent

Yi-Chen Li, Zhongxiang Ling, Tao Jiang, Fuxiang Zhang, Pengyuan Wang, Lei Yuan, Zongzhang Zhang, Yang Yu

Learning from multi-agent expert demonstrations, known as Multi-Agent Imitation Learning (MAIL), provides a promising approach to sequential decision-making. However, existing MAIL methods including Behavior Cloning (BC) and Adversarial Imitation Learning (AIL) face significant challenges: BC suffers from the compounding error issue, while the very nature of adversarial optimization makes AIL prone to instability. In this work, we propose \textbf{M}ulti-\textbf{A}gent imitation by learning and sampling from \textbf{F}actor\textbf{I}zed \textbf{S}oft Q-function (MAFIS), a novel method that addresses these limitations for both online and offline MAIL settings. Built upon the single-agent IQ-Learn framework, MAFIS introduces the value decomposition network to factorize the imitation objective at agent level, thus enabling scalable training for multi-agent systems. Moreover, we observe that the soft Q-function implicitly defines the optimal policy as an energy-based model, from which we can sample actions via stochastic gradient Langevin dynamics. This allows us to estimate the gradient of the factorized optimization objective for continuous control tasks, avoiding the adversarial optimization between the soft Q-function and the policy required by prior work. By doing so, we obtain a tractable and \emph{non-adversarial} objective for both discrete and continuous multi-agent control. Experiments on common benchmarks including the discrete control tasks StarCraft Multi-Agent Challenge v2 (SMACv2), Gold Miner, and Multi Particle Environments (MPE), as well as the continuous control task Multi-Agent MuJoCo (MaMuJoCo), demonstrate that MAFIS achieves superior performance compared with baselines. Our code is available at https://github.com/LAMDA-RL/MAFIS.

Theory · Everything Else

Georgy Noarov, Soham Mallick, Tao Wang, Sunay Joshi, Yan Sun, Yangxinyu Xie, Mengxin Yu, Edgar Dobriban

Top-$k$ decoding is a widely used method for sampling from LLMs: at each token, only the largest $k$ next-token-probabilities are kept, and the next token is sampled after re-normalizing them to sum to unity. Top-$k$ and other sampling methods are motivated by the intuition that true next-token distributions are sparse, and the noisy LLM probabilities need to be truncated. However, to our knowledge, a precise theoretical motivation for the use of top-$k$ decoding is missing. In this work, we develop a theoretical framework that both explains and generalizes top-$k$ decoding. We view decoding at a fixed token as the recovery of a sparse probability distribution. We introduce *Bregman decoders* obtained by minimizing a separable Bregman divergence (for both the *primal* and *dual* cases) with a sparsity-inducing $\ell_0$-regularization; in particular, these decoders are *adaptive* in the sense that the sparsity parameter $k$ is chosen depending on the underlying token distribution. Despite the combinatorial nature of the sparse Bregman objective, we show how to optimize it efficiently for a large class of divergences. We prove that (i) the optimal decoding strategies are greedy, and further that (ii) the objective is discretely convex in $k$, such that the optimal $k$ can be identified in logarithmic time. We note that standard top-$k$ decoding arises as a special case for the KL divergence, and construct new decoding strategies with substantially different behaviors (e.g., non-linearly up-weighting larger probabilities after re-normalization).