We study the noise-free Gaussian Process (GP) bandit problem, in which a learner seeks to minimize regret through noise-free observations of a black-box objective function that lies in a known reproducing kernel Hilbert space (RKHS). The Gaussian Process Upper Confidence Bound (GP-UCB) algorithm is a well-known approach for GP bandits, where query points are adaptively selected based on the GP-based upper confidence bound score. While several existing works have reported the practical success of GP-UCB, its theoretical performance remains suboptimal. However, GP-UCB often empirically outperforms other nearly-optimal noise-free algorithms that use non-adaptive sampling schemes. This paper resolves the gap between theoretical and empirical performance by establishing a nearly-optimal regret upper bound for noise-free GP-UCB. Specifically, our analysis provides the first constant cumulative regret bounds in the noise-free setting for both the squared exponential kernel and the Mat ern kernel with some degree of smoothness.

Constrained hybrid-action reinforcement learning (RL) promises to learn a safe policy within a parameterized action space, which is particularly valuable for safety-critical applications involving discrete-continuous hybrid action spaces. However, existing hybrid-action RL algorithms primarily focus on reward maximization, which faces significant challenges for tasks involving both cost constraints and hybrid action spaces. In this work, we propose a novel Constrained Hybrid-action Policy Optimization algorithm (CHPO) to address the problems of constrained hybrid-action RL. Concretely, we rethink the limitations of hybridaction RL in handling safe tasks with parameterized action spaces and reframe the objective of constrained hybrid-action RL by introducing the concept of Constrained Parameterized-action Markov Decision Process (CPMDP). Subsequently, we present a constrained hybrid-action policy optimization algorithm to confront the constrained hybrid-action problems and conduct theoretical analyses demonstrating that the CHPO converges to the optimal solution while satisfying safety constraints. Finally, extensive experiments demonstrate that the CHPO achieves competitive performance across multiple experimental tasks. Our code is available at github.CHPO.

Achieving generalization in neural approaches across different scales and distributions remains a significant challenge for routing problems. A key obstacle is that neural networks often fail to learn robust principles for identifying universal patterns and deriving optimal solutions from diverse instances. In this paper, we first uncover Purity Law, a fundamental structural principle for optimal solutions of routing problems, defining that edge prevalence grows exponentially with the sparsity of surrounding vertices. Statistically and theoretically validated across diverse instances, Purity Law reveals a consistent bias toward local sparsity in global optima. Building on this insight, we propose Purity Policy Optimization (PUPO), a novel training paradigm that explicitly aligns characteristics of neural solutions with Purity Law during the solution construction process to enhance generalization. Extensive experiments demonstrate that PUPO can be seamlessly integrated with popular neural solvers, significantly enhancing their generalization performance without incurring additional computational overhead during inference. The code is available at https://github.com/Kejun0627/PUPO.

Matrix preconditioning is a critical technique to accelerate the solution of linear systems, where performance heavily depends on the selection of preconditioning parameters. Traditional parameter selection approaches often define fixed constants for specific scenarios. However, they rely on domain expertise and fail to consider the instance-wise features for individual problems, limiting their performance. In contrast, machine learning (ML) approaches, though promising, are hindered by high inference costs and limited interpretability. To combine the strengths of both approaches, we propose a symbolic discovery framework-namely, Symbolic Matrix Preconditioning (SymMaP)-to learn efficient symbolic expressions for preconditioning parameters. Specifically, we employ a neural network to search the high-dimensional discrete space for expressions that can accurately predict the optimal parameters. The learned expression allows for high inference efficiency and excellent interpretability (expressed in concise symbolic formulas), making it simple and reliable for deployment. Experimental results show that SymMaP consistently outperforms traditional strategies across various benchmarks 1.

We study the problem of selecting limited features to observe such that models trained on them can perform well simultaneously across multiple subpopulations. This problem has applications in settings where collecting each feature is costly, e.g.

Predicting the 3D conformation of small molecules within protein binding sites is a key challenge in drug design. When a crystallized reference ligand (template) is available, it provides geometric priors that can guide 3D pose prediction. We present a two-stage method for ligand conformation generation guided by such templates. In the first stage, we introduce a molecular alignment approach based on flow-matching to generate 3D coordinates for the ligand, using the template structure as a reference. In the second stage, a differentiable pose optimization procedure refines this conformation based on shape and pharmacophore similarities, internal energy, and, optionally, the protein binding pocket. We introduce a new benchmark of ligand pairs co-crystallized with the same target to evaluate our approach and show that it outperforms standard docking tools and open-access alignment methods, especially in cases involving low similarity to the template or high ligand flexibility.

While large language models (LLMs) have emerged as promising tools for CO--either by directly generating solutions or synthesizing solver-specific codes--existing approaches often neglect critical structural priors inherent to CO problems, leading to suboptimality and iterative inefficiency. Inspired by human experts' success in leveraging CO structures for algorithm design, we propose STRCMP, a novel structure-aware LLM-based algorithm discovery framework that systematically integrates structure priors to enhance solution quality and solving efficiency. Our framework combines a graph neural network (GNN) for extracting structural embeddings from CO instances with an LLM conditioned on these embeddings to identify high-performing algorithms in the form of solver-specific codes. This composite architecture ensures syntactic correctness, preserves problem topology, and aligns with natural language objectives, while an evolutionary refinement process iteratively optimizes generated algorithm. Extensive evaluations across Mixed Integer Linear Programming and Boolean Satisfiability problems, using nine benchmark datasets, demonstrate that our proposed STRCMPoutperforms five strong neural and LLM-based methods by a large margin, in terms of both solution optimality and computational efficiency.

This paper presents novel contributions to the field of online optimization, particularly focusing on the adaptation of algorithms from concave optimization to more challenging classes of functions. Key contributions include the introduction of uniform wrappers, a class of meta-algorithms that could be used for algorithmic conversions such as converting algorithms for convex optimization into those for quadratizable optimization. Moreover, we propose a guideline that, given a base algorithm Afor concave optimization and a uniform wrapper W, describes how to convert a proof of the regret bound of A in the concave setting into a proof of the regret bound of W(A)for quadratizable setting. Through this framework, the paper demonstrates improved regret guarantees for various classes of DR-submodular functions under zeroth-order feedback. Furthermore, the paper extends zeroth-order online algorithms to bandit feedback and offline counterparts, achieving notable improvements in regret/sample complexity compared to existing approaches.

We introduce BayeSQP, a novel algorithm for general black-box optimization that merges the structure of sequential quadratic programming with concepts from Bayesian optimization. BayeSQP employs second-order Gaussian process surrogates for both the objective and constraints to jointly model the function values, gradients, and Hessian from only zero-order information. At each iteration, a local subproblem is constructed using the GP posterior estimates and solved to obtain a search direction. Crucially, the formulation of the subproblem explicitly incorporates uncertainty in both the function and derivative estimates, resulting in a tractable second-order cone program for high probability improvements under model uncertainty. A subsequent one-dimensional line search via constrained Thompson sampling selects the next evaluation point. Empirical results show that BayeSQPoutperforms state-of-the-art methods in specific high-dimensional settings. Our algorithm offers a principled and flexible framework that bridges classical optimization techniques with modern approaches to black-box optimization.

Recently, optimization on the Riemannian manifold have provided valuable insights to the optimization community. In this regard, extending these methods to to the Wasserstein space is of particular interest, since optimization on Wasserstein space is closely connected to practical sampling processes. Generally, the standard (continuous) optimization method on Wasserstein space is Riemannian gradient flow (i.e., Langevin dynamics when minimizing KL divergence). In this paper, we aim to enrich the family of continuous optimization methods in the Wasserstein space, by extending the gradient flow on it into the stochastic gradient descent (SGD) flow and stochastic variance reduction gradient (SVRG) flow. By leveraging the property of Wasserstein space, we construct stochastic differential equations (SDEs) to approximate the corresponding discrete Euclidean dynamics of the desired Riemannian stochastic methods. Then, we obtain the flows in Wasserstein space by Fokker-Planck equation. Finally, we establish convergence rates of the proposed stochastic flows, which align with those known in the Euclidean setting.