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 Reinforcement Learning


Uncertainty-Aware Multi-Objective Reinforcement Learning-Guided Diffusion Models for 3D De Novo Molecular Design

Neural Information Processing Systems

Designing de novo 3D molecules with desirable properties remains a fundamental challenge in drug discovery and molecular engineering. While diffusion models have demonstrated remarkable capabilities in generating high-quality 3D molecular structures, they often struggle to effectively control complex multi-objective constraints critical for real-world applications. In this study, we propose an uncertainty-aware Reinforcement Learning (RL) framework to guide the optimization of 3D molecular diffusion models toward multiple property objectives while enhancing the overall quality of the generated molecules. Our method leverages surrogate models with predictive uncertainty estimation to dynamically shape reward functions, facilitating balance across multiple optimization objectives. We comprehensively evaluate our framework across three benchmark datasets and multiple diffusion model architectures, consistently outperforming baselines for molecular quality and property optimization. Additionally, Molecular Dynamics (MD) simulations and ADMET profiling of top generated candidates indicate promising drug-like behavior and binding stability, comparable to known Epidermal Growth Factor Receptor (EGFR) inhibitors. Our results demonstrate the strong potential of RL-guided generative diffusion models for advancing automated molecular design.


TensorRL-QAS: Reinforcement learning with tensor networks for improved quantum architecture search

Neural Information Processing Systems

Variational quantum algorithms hold the promise to address meaningful quantum problems already on noisy intermediate-scale quantum hardware. In spite of the promise, they face the challenge of designing quantum circuits that both solve the target problem and comply with device limitations. Quantum architecture search (QAS) automates the design process of quantum circuits, with reinforcement learning (RL) emerging as a promising approach. Yet, RL-based QAS methods encounter significant scalability issues, as computational and training costs grow rapidly with the number of qubits, circuit depth, and hardware noise. To address these challenges, we introduce TensorRL-QAS, an improved framework that combines tensor network methods with RL for QAS. By warm-starting the QAS with a matrix product state approximation of the target solution, TensorRL-QAS effectively narrows the search space to physically meaningful circuits and accelerates the convergence to the desired solution. Tested on several quantum chemistry problems of up to 12-qubit, TensorRL-QAS achieves up to a 10-fold reduction in CNOT count and circuit depth compared to baseline methods, while maintaining or surpassing chemical accuracy.


GoalLadder: Incremental Goal Discovery with Vision-Language Models

Neural Information Processing Systems

Natural language can offer a concise and human-interpretable means of specifying reinforcement learning (RL) tasks. The ability to extract rewards from a language instruction can enable the development of robotic systems that can learn from human guidance; however, it remains a challenging problem, especially in visual environments. Existing approaches that employ large, pretrained language models either rely on non visual environment representations, require prohibitively large amounts of feedback, or generate noisy, ill shaped reward functions. In this paper, we propose a novel method, GoalLadder, that leverages vision-language models (VLMs) to train RL agents from a single language instruction in visual environments. GoalLadder works by incrementally discovering states that bring the agent closer to completing a task specified in natural language.


Vad-R1: Towards Video Anomaly Reasoning via Perception-to-Cognition Chain-of-Thought

Neural Information Processing Systems

Recent advancements in reasoning capability of Multimodal Large Language Models (MLLMs) demonstrate its effectiveness in tackling complex visual tasks. However, existing MLLM-based Video Anomaly Detection (VAD) methods remain limited to shallow anomaly descriptions without deep reasoning. In this paper, we propose a new task named Video Anomaly Reasoning (VAR), which aims to enable deep analysis and understanding of anomalies in the video by requiring MLLMs to think explicitly before answering. To this end, we propose Vad-R1, an end-to-end MLLM-based framework for VAR. Specifically, we design a Perception-to-Cognition Chain-of-Thought (P2C-CoT) that simulates the human process of recognizing anomalies, guiding the MLLMs to reason about anomalies step-by-step. Based on the structured P2C-CoT, we construct Vad-Reasoning, a dedicated dataset for VAR. Furthermore, we propose an improved reinforcement learning algorithm AVA-GRPO, which explicitly incentivizes the anomaly reasoning capability of MLLMs through a self-verification mechanism with limited annotations. Experimental results demonstrate that Vad-R1 achieves superior performance, outperforming both open-source and proprietary models on VAD and VAR tasks.


GRIT: Teaching MLLMs to Think with Images

Neural Information Processing Systems

Recent studies have demonstrated the efficacy of using Reinforcement Learning (RL) in building reasoning models that articulate chains of thoughts prior to producing final answers. However, despite ongoing advances that aim at enabling reasoning for vision-language tasks, existing open-source visual reasoning models typically generate reasoning content with pure natural language, lacking explicit integration of visual information. This limits their ability to produce clearly articulated and visually grounded reasoning chains. To this end, we propose Grounded Reasoning with Images and Texts (GRIT), a novel method for training MLLMs to think with images. GRIT introduces a grounded reasoning paradigm, in which models generate reasoning chains that interleave natural language and explicit bounding box coordinates.


Wonder Wins Ways: Curiosity-Driven Exploration through Multi-Agent Contextual Calibration

Neural Information Processing Systems

Autonomous exploration in complex multi-agent reinforcement learning (MARL) with sparse rewards critically depends on providing agents with effective intrinsic motivation. While artificial curiosity offers a powerful self-supervised signal, it often confuses environmental stochasticity with meaningful novelty.


Delving into RL for Image Generation with CoT: A Study on DPO vs. GRPO

Neural Information Processing Systems

Recent advancements underscore the significant role of Reinforcement Learning (RL) in enhancing the Chain-of-Thought (CoT) reasoning capabilities of large language models (LLMs). Two prominent RL algorithms, Direct Preference Optimization (DPO) and Group Relative Policy Optimization (GRPO), are central to these developments, showcasing different pros and cons. Autoregressive image generation, also interpretable as a sequential CoT reasoning process, presents unique challenges distinct from LLM-based CoT reasoning. These encompass ensuring text-image consistency, improving image aesthetic quality, and designing sophisticated reward models, rather than relying on simpler rule-based rewards. While recent efforts have extended RL to this domain, these explorations typically lack an in-depth analysis of the domain-specific challenges and the characteristics of different RL strategies.


Checklists Are Better Than Reward Models For Aligning Language Models

Neural Information Processing Systems

Language models must be adapted to understand and follow user instructions. Reinforcement learning is widely used to facilitate this --typically using fixed criteria such as helpfulness and harmfulness. In our work, we instead propose using flexible, instruction-specific criteria as a means of broadening the impact that reinforcement learning can have in eliciting instruction following. We propose Reinforcement Learning from Checklist Feedback (RLCF). From instructions, we extract checklists and evaluate how well responses satisfy each item--using both AI judges and specialized verifier programs--then combine these scores to compute rewards for RL. We compare RLCF with other alignment methods on top of a strong instruction following model (Qwen2.5-7B-Instruct)


HyperMARL: Adaptive Hypernetworks for Multi-Agent RL

Neural Information Processing Systems

Adaptive cooperation in multi-agent reinforcement learning (MARL) requires policies to express homogeneous, specialised, or mixed behaviours, yet achieving this adaptivity remains a critical challenge. While parameter sharing (PS) is standard for efficient learning, it notoriously suppresses the behavioural diversity required for specialisation. This failure is largely due to cross-agent gradient interference, a problem we find is surprisingly exacerbated by the common practice of . Existing remedies typically add complexity through altered objectives, manual preset diversity levels, or sequential updates -- raising a fundamental question: We propose a solution built on a key insight: an agent-conditioned hypernetwork can generate agent-specific parameters and observation-and agent-conditioned gradients, directly countering the interference from coupling agent IDs with observations.


Real-World Adverse Weather Image Restoration via Dual-Level Reinforcement Learning with High-Quality Cold Start

Neural Information Processing Systems

Adverse weather severely impairs real-world visual perception, while existing vision models trained on synthetic data with fixed parameters struggle to generalize to complex degradations. To address this, we first construct HFLS-Weather, a physics-driven, high-fidelity dataset that simulates diverse weather phenomena, and then design a dual-level reinforcement learning framework initialized with HFLS-Weather for cold-start training. Within this framework, at the local level, weather-specific restoration models are refined through perturbation-driven image quality optimization, enabling reward-based learning without paired supervision; at the global level, a meta-controller dynamically orchestrates model selection and execution order according to scene degradation. This framework enables continuous adaptation to real-world conditions and achieves state-of-the-art performance across a wide range of adverse weather scenarios.