Geometry optimization of atomic structures is a common and crucial task in computational chemistry and materials design. Following the learning to optimize paradigm, we propose a new multi-agent reinforcement learning method called Multi-Agent Crystal Structure optimization (MACS) to address periodic crystal structure optimization. MACS treats geometry optimization as a partially observable Markov game in which atoms are agents that adjust their positions to collectively discover a stable configuration. We train MACS across various compositions of reported crystalline materials to obtain a policy that successfully optimizes structures from the training compositions as well as structures of larger sizes and unseen compositions, confirming its excellent scalability and zero-shot transferability. We benchmark our approach against a broad range of state-of-the-art optimization methods and demonstrate that MACS optimizes periodic crystal structures significantly faster, with fewer energy calculations, and the lowest failure rate.

Decentralized Partially Observable Markov Decision Processes (Dec-POMDPs) are known to be NEXP-Complete and intractable to solve. However, for problems such as cooperative navigation, obstacle avoidance, and formation control, basic assumptions can be made about local visibility and local dependencies. The work DeWeese and Qu 2024 formalized these assumptions in the construction of the Locally Interdependent Multi-Agent MDP. In this setting, it establishes three closed-form policies that are tractable to compute in various situations and are exponentially close to optimal with respect to visibility. However, it is also shown that these solutions can have poor performance when the visibility is small and fixed, often getting stuck during simulations due to the so called "Penalty Jittering" phenomenon. In this work, we establish the Extended Cutoff Policy Class which is, to the best of our knowledge, the first non-trivial class of near optimal closed-form partially observable policies that are exponentially close to optimal with respect to the visibility for any Locally Interdependent Multi-Agent MDP. These policies are able to remember agents beyond their visibilities which allows them to perform significantly better in many small and fixed visibility settings, resolve Penalty Jittering occurrences, and under certain circumstances guarantee fully observable joint optimal behavior despite the partial observability. We also propose a generalized form of the Locally Interdependent Multi-Agent MDP that allows for transition dependence and extended reward dependence, then replicate our theoretical results in this setting.

Large language models (LLMs) have notably progressed in multi-step and long-chain reasoning. However, extending their reasoning capabilities to encompass deep interactions with search remains a non-trivial challenge, as models often fail to identify optimal reasoning-search interaction trajectories, resulting in suboptimal responses. We propose R-Search, a novel reinforcement learning framework for Reasoning-Search integration, designed to enable LLMs to autonomously execute multi-step reasoning with deep search interaction, and learn optimal reasoning search interaction trajectories via multi-reward signals, improving response quality in complex logic- and knowledge-intensive tasks. R-Search guides the LLM to dynamically decide when to retrieve or reason, while globally integrating key evidence to enhance deep knowledge interaction between reasoning and search. During RL training, R-Search provides multi-stage, multi-type rewards to jointly optimize the reasoning-search trajectory. Experiments on seven datasets show that R-Search outperforms advanced RAG baselines by up to 32.2% (in-domain) and 25.1% (out-of-domain). The code and data are available at https://github.com/QingFei1/R-Search.

Points-based rewards programs are a prevalent way to incentivize customer loyalty; in these programs, customers who make repeated purchases from a seller accumulate points, working toward eventual redemption of a free reward. These programs have recently come under scrutiny due to accusations of unfair practices in their implementation. Motivated by these concerns, we study the problem of fairly designing points-based rewards programs, with a focus on two obstacles that put fairness at odds with their effectiveness. First, due to customer heterogeneity, the seller should set different redemption thresholds for different customers to generate high revenue. Second, the relationship between customer behavior and the number of accumulated points is typically unknown; this requires experimentation which may unfairly devalue customers' previously earned points. We first show that an individually fair rewards program that uses the same redemption threshold for all customers suffers a loss in revenue of at most a factor of $1+\ln 2$, compared to the optimal personalized strategy that differentiates between customers. We then tackle the problem of designing temporally fair learning algorithms in the presence of demand uncertainty. Toward this goal, we design a learning algorithm that limits the risk of point devaluation due to experimentation by only changing the redemption threshold $O(\log T)$ times, over a horizon of length $T$. This algorithm achieves the optimal (up to polylogarithmic factors) $\widetilde{O}(\sqrt{T})$ regret in expectation. We then modify this algorithm to only ever decrease redemption thresholds, leading to improved fairness at a cost of only a constant factor in regret. Extensive numerical experiments show the limited value of personalization in average-case settings, in addition to demonstrating the strong practical performance of our proposed learning algorithms.

Large language models (LLMs) have enabled agents to perform complex reasoning and decision-making through free-form language interactions. However, in open-ended language action environments (e.g., negotiation or question-asking games), the action space can be formulated as a joint distribution over tokens, resulting in an exponentially large action space. Sampling actions in such a space can lead to extreme reward sparsity, which brings large reward variance, hindering effective reinforcement learning (RL). To address this, we propose ARIA, a method that Aggregates Rewards in Intention space to enable efficient and effective language Agents training. ARIA aims to project natural language actions from the high-dimensional joint token distribution space into a low-dimensional intention space, where semantically similar actions are clustered and assigned shared rewards. This intention-aware reward aggregation reduces reward variance by densifying reward signals, fostering better policy optimization. Extensive experiments demonstrate that ARIA not only significantly reduces policy gradient variance, but also delivers substantial performance gains of an average of 9.95% across four downstream tasks, consistently outperforming offline and online RL baselines.

Dirichlet-to-Neumann maps enable the coupling of multiphysics simulations across computational subdomains by ensuring continuity of state variables and fluxes at artificial interfaces. We present a novel method for learning Dirichlet-to-Neumann maps on graphs using Gaussian processes, specifically for problems where the data obey a conservation constraint from an underlying partial differential equation. Our approach combines discrete exterior calculus and nonlinear optimal recovery to infer relationships between vertex and edge values. This framework yields data-driven predictions with uncertainty quantification across the entire graph, even when observations are limited to a subset of vertices and edges. By optimizing over the reproducing kernel Hilbert space norm while applying a maximum likelihood estimation penalty on kernel complexity, our method ensures that the resulting surrogate strictly enforces conservation laws without overfitting. We demonstrate our method on two representative applications: subsurface fracture networks and arterial blood flow. Our results show that the method maintains high accuracy and well-calibrated uncertainty estimates even under severe data scarcity, highlighting its potential for scientific applications where limited data and reliable uncertainty quantification are critical.

The Multi-Armed Bandit (MAB) problem is challenging in non-stationary environments where reward distributions evolve dynamically. We introduce RAVEN-UCB, a novel algorithm that combines theoretical rigor with practical efficiency via variance-aware adaptation. It achieves tighter regret bounds than UCB1 and UCB-V, with gap-dependent regret of order $K σ_{\max}^2 \log T / Δ$ and gap-independent regret of order $\sqrt{K T \log T}$. RAVEN-UCB incorporates three innovations: (1) variance-driven exploration using $\sqrt{\hatσ_k^2 / (N_k + 1)}$ in confidence bounds, (2) adaptive control via $α_t = α_0 / \log(t + ε)$, and (3) constant-time recursive updates for efficiency. Experiments across non-stationary patterns - distributional changes, periodic shifts, and temporary fluctuations - in synthetic and logistics scenarios demonstrate its superiority over state-of-the-art baselines, confirming theoretical and practical robustness.

Dynamic microsimulation has long been recognized as a powerful tool for policy analysis, but in fact most major health policy simulations lack path dependency, a critical feature for evaluating policies that depend on accumulated outcomes such as retirement savings, wealth, or debt. We propose the Longitudinal Health, Income and Employment Model (LHIEM), a path-dependent discrete-time microsimulation that predicts annual health care expenditures, family income, and health status for the U.S. population over a multi-year period. LHIEM advances the population from year to year as a Markov chain with modules capturing the particular dynamics of each predictive attribute. LHIEM was designed to assess a health care financing proposal that would allow individuals to borrow from the U.S. government to cover health care costs, requiring careful tracking of medical expenditures and medical debt over time. However, LHIEM is flexible enough to be used for a range of modeling needs related to predicting health care spending and income over time. In this paper, we present the details of the model and all dynamic modules, and include a case study to demonstrate how LHIEM can be used to evaluate proposed policy changes.

Understanding the complex interactions within dynamic multilayer networks is critical for advancements in various scientific domains. Existing models often fail to capture such networks' temporal and cross-layer dynamics. This paper introduces a novel Tensor State Space Model for Dynamic Multilayer Networks (TSSDMN), utilizing a latent space model framework. TSSDMN employs a symmetric Tucker decomposition to represent latent node features, their interaction patterns, and layer transitions. Then by fixing the latent features and allowing the interaction patterns to evolve over time, TSSDMN uniquely captures both the temporal dynamics within layers and across different layers. The model identifiability conditions are discussed. By treating latent features as variables whose posterior distributions are approximated using a mean-field variational inference approach, a variational Expectation Maximization algorithm is developed for efficient model inference. Numerical simulations and case studies demonstrate the efficacy of TSSDMN for understanding dynamic multilayer networks.

What are the essential components of world models? How far do we get with world models that are not employing RNNs, transformers, discrete representations, and image reconstructions? This paper introduces SGF, a Simple, Good, and Fast world model that uses self-supervised representation learning, captures short-time dependencies through frame and action stacking, and enhances robustness against model errors through data augmentation. We extensively discuss SGF's connections to established world models, evaluate the building blocks in ablation studies, and demonstrate good performance through quantitative comparisons on the Atari 100k benchmark.