Retrosynthetic planning is a fundamental task in chemical discovery. Due to the vast combinatorial search space, identifying viable synthetic routes remains a significant challenge-even for expert chemists. Recent advances in Large Language Models (LLMs), particularly equipped with reinforcement learning, have demonstrated strong human-like reasoning and planning abilities, especially in mathematics and code problem solving. This raises a natural question: Can the reasoning capabilities of LLMs be harnessed to develop an AI chemist capable of learning effective policies for multi-step retrosynthesis? In this study, we introduce RETROR1, a novel LLM-based retrosynthesis agent trained via reinforcement learning to design molecular synthesis pathways. Unlike prior approaches, which typically rely on single-turn, question-answering formats, RETRO-R1 interacts dynamically with plug-in single-step retrosynthesis tools and learns from environmental feedback. Experimental results show that RETRO-R1 achieves a 55.79% pass@1 success rate, surpassing the previous state of the art by 8.95%. Notably, RETRO-R1 demonstrates strong generalization to out-of-domain test cases, where existing methods tend to fail despite their high in-domain performance. Our work marks a significant step toward equipping LLMs with advanced, chemist-like reasoning abilities, highlighting the promise of reinforcement learning for enabling data-efficient, generalizable, and sophisticated scientific problem-solving in LLM-based agents.

This work presents the first theoretically justified simultaneous inference framework for off-policy evaluation (OPE). In contrast to existing methods that focus on point estimates or pointwise confidence intervals (CIs), the new framework quantifies global uncertainty across an infinite or continuous initial state space, offering valid inference over the entire state space.

Assessing the safety of autonomous driving (AD) systems against security threats, particularly backdoor attacks, is a stepping stone for real-world deployment. However, existing works mainly focus on pixel-level triggers that are impractical to deploy in the real world. We address this gap by introducing a novel backdoor attack against the end-to-end AD systems that leverage one or more other vehicles' trajectories as triggers. To generate precise trigger trajectories, we first use temporal logic (TL) specifications to define the behaviors of attacker vehicles. Configurable behavior models are then used to generate these trajectories, which are quantitatively evaluated and iteratively refined based on the TL specifications. We further develop a negative training strategy by incorporating patch trajectories that are similar to triggers but are designated not to activate the backdoor. It enhances the stealthiness of the attack and refines the system's responses to trigger scenarios. Through extensive experiments on 5 offline reinforcement learning (RL) driving agents with 6 trigger patterns and target actions combinations, we demonstrate the flexibility and effectiveness of our proposed attack, showing the under-exploration of existing end-to-end AD systems' vulnerabilities to such trajectory-based backdoor attacks. Videos of our attack are available at: tlbackdoor.

Robustness to modeling errors and uncertainties remains a central challenge in reinforcement learning (RL). In this work, we address this challenge by leveraging diffusion models to train robust RL policies. Diffusion models have recently gained popularity in model-based RL due to their ability to generate full trajectories "all at once", mitigating the compounding errors typical of step-by-step transition models. Moreover, they can be conditioned to sample from specific distributions, making them highly flexible. We leverage conditional sampling to learn policies that are robust to uncertainty in environment dynamics. Building on the established connection between Conditional Value at Risk (CVaR) optimization and robust RL, we introduce Adversarial Diffusion for Robust Reinforcement Learning (AD-RRL). AD-RRL guides the diffusion process to generate worst-case trajectories during training, effectively optimizing the CVaR of the cumulative return. Empirical results across standard benchmarks show that AD-RRL achieves superior robustness and performance compared to existing robust RL methods.

We propose a new algorithm for fine-tuning large language models using reinforcement learning. Tapered Off-Policy REINFORCE (TOPR) uses an asymmetric, tapered variant of importance sampling to speed up learning while maintaining stable learning dynamics, even without the use of KL regularization. TOPR can be applied in a fully offline fashion, allows the handling of positive and negative examples in a unified framework, and benefits from the implementational simplicity that is typical of Monte Carlo algorithms. We demonstrate the effectiveness of our approach with a series of experiments on the GSM8K and MATH reasoning benchmarks, finding performance gains for training both a model for solution generation as a generative verifier, and on a learning to search task, using the model as a query expander. We show that properly leveraging positive and negative examples alike in the off-policy regime simultaneously increases test-time accuracy and training data efficiency, all the while avoiding the "wasted inference" that comes with discarding negative examples. We find that this advantage persists over multiple iterations of training and can be amplified by dataset curation techniques, enabling us to match 70B-parameter model performance with 8B language models. As a corollary to this work, we find that REINFORCE's baseline parameter plays an important and unexpected role in defining dataset composition in the presence of negative examples, and is consequently critical in driving off-policy performance.

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.

Bandit Convex Optimization is a fundamental class of sequential decision-making problems, where the learner selects actions from a continuous domain and observes a loss (but not its gradient) at only one point per round. We study this problem in non-stationary environments, and aim to minimize the regret under three standard measures of non-stationarity: the number of switches S in the comparator sequence, the total variation! of the loss functions, and the path-length P of the comparator sequence. We propose a polynomial-time algorithm, Tilted Exponentially Weighted Average with Sleeping Experts (TEWA-SE), which adapts the sleeping experts framework from online convex optimization to the bandit setting. For strongly convex losses, we prove that TEWA-SE is minimax-optimal with respect to known S and! by establishing matching upper and lower bounds. By equipping TEWA-SE with the Bandit-over-Bandit framework, we extend our analysis to environments with unknown non-stationarity measures. For general convex losses, we introduce a second algorithm, clipped Exploration by Optimization (cExO), based on exponential weights over a discretized action space. While not polynomial-time computable, this method achieves minimax-optimal regret with respect to known S and!, and improves on the best existing bounds with respect to P.

Learning safe reinforcement learning (RL) policies from offline multi-task datasets without direct environmental interaction is crucial for efficient and reliable deployment of RL agents. Benefiting from their scalability and strong in-context learning capabilities, recent approaches attempt to utilize Decision Transformer (DT) architectures for offline safe RL, demonstrating promising adaptability across varying safety budgets. However, these methods primarily focus on single-constraint scenarios and struggle with diverse constraint configurations across multiple tasks. Additionally, their reliance on heuristically defined Return-To-Go (RTG) inputs limits flexibility and reduces learning efficiency, particularly in complex multi-task scenarios. To address these limitations, we propose CoPDT, a novel DT-based framework designed to enhance adaptability to diverse constraints (i.e., cost functions) and varying budgets. Specifically, CoPDT introduces a constraint prioritized prompt encoder, which leverages sparse binary cost signals to accurately identify constraints, and a constraint prioritized Return-To-Go (CPRTG) token mechanism, which dynamically generates RTGs based on identified constraints and corresponding safety budgets. Extensive experiments on the OSRL benchmark demonstrate that CoPDT achieves superior efficiency and significantly enhanced safety compliance across diverse multi-task scenarios, surpassing state-of-the-art DT-based methods by satisfying safety constraints in more than twice as many tasks.

Improving Large Language Model (LLM) agents for sequential decision-making tasks typically requires extensive task-specific knowledge engineering--custom prompts, curated examples, and specialized observation/action spaces. We investigate a different approach where agents automatically improve by learning from their own successful experiences without human intervention. Our method constructs and refines a database of self-generated trajectories that serve as in-context examples for future tasks.

Recently, mobile manipulation has attracted increasing attention for enabling language-conditioned robotic control in household tasks. However, existing methods still face challenges in coordinating mobile base and manipulator, primarily due to two limitations. On the one hand, they fail to explicitly model the influence of the mobile base on manipulator control, which easily leads to error accumulation under high degrees of freedom. On the other hand, they treat the entire mobile manipulation process with the same visual observation modality (e.g., either all 2D or all 3D), overlooking the distinct multimodal perception requirements at different stages during mobile manipulation. To address this, we propose the Adaptive Coordination Diffusion Transformer (AC-DiT), which enhances mobile base and manipulator coordination for end-to-end mobile manipulation.