惯性聚合 高效追踪和阅读你感兴趣的博客、新闻、科技资讯
阅读原文 在惯性聚合中打开

推荐订阅源

J
Java Code Geeks
G
Google Developers Blog
人人都是产品经理
人人都是产品经理
U
Unit 42
爱范儿
爱范儿
Hugging Face - Blog
Hugging Face - Blog
让小产品的独立变现更简单 - ezindie.com
让小产品的独立变现更简单 - ezindie.com
Cyber Security Advisories - MS-ISAC
Cyber Security Advisories - MS-ISAC
WordPress大学
WordPress大学
B
Blog RSS Feed
The Cloudflare Blog
D
Docker
A
About on SuperTechFans
IT之家
IT之家
奇客Solidot–传递最新科技情报
奇客Solidot–传递最新科技情报
Y
Y Combinator Blog
月光博客
月光博客
云风的 BLOG
云风的 BLOG
OSCHINA 社区最新新闻
OSCHINA 社区最新新闻
MongoDB | Blog
MongoDB | Blog
Google DeepMind News
Google DeepMind News
The GitHub Blog
The GitHub Blog
博客园_首页
Stack Overflow Blog
Stack Overflow Blog

cs.LG updates on arXiv.org

Memory-Guided Trust-Region Bayesian Optimization (MG-TuRBO) for High Dimensions EngageTriBoost: Predictive Modeling of User Engagement in Digital Mental Health Intervention Using Explainable Machine Learning Reservoir observer enhanced with residual calibration and attention mechanism Efficient RL Training for LLMs with Experience Replay Wireless Communication Enhanced Value Decomposition for Multi-Agent Reinforcement Learning Adversarial Sensor Errors for Safe and Robust Wind Turbine Fleet Control IKKA: Inversion Classification via Critical Anomalies for Robust Visual Servoing Adaptive Simulation Experiment for LLM Policy Optimization EvoLen: Evolution-Guided Tokenization for DNA Language Model Smartwatch-Based Sitting Time Estimation in Real-World Office Settings Structural Evaluation Metrics for SVG Generation via Leave-One-Out Analysis Loom: A Scalable Analytical Neural Computer Architecture Spectral Geometry of LoRA Adapters Encodes Training Objective and Predicts Harmful Compliance Finite-Sample Analysis of Nonlinear Independent Component Analysis:Sample Complexity and Identifiability Bounds How does Chain of Thought decompose complex tasks? Uncertainty-Aware Transformers: Conformal Prediction for Language Models Adaptive Candidate Point Thompson Sampling for High-Dimensional Bayesian Optimization Using Synthetic Data for Machine Learning-based Childhood Vaccination Prediction in Narok, Kenya Delve into the Applicability of Advanced Optimizers for Multi-Task Learning Bridging SFT and RL: Dynamic Policy Optimization for Robust Reasoning Multi-Agent Decision-Focused Learning via Value-Aware Sequential Communication Predictive Entropy Links Calibration and Paraphrase Sensitivity in Medical Vision-Language Models Efficient Hierarchical Implicit Flow Q-learning for Offline Goal-conditioned Reinforcement Learning Modality-Aware Zero-Shot Pruning and Sparse Attention for Efficient Multimodal Edge Inference The nextAI Solution to the NeurIPS 2023 LLM Efficiency Challenge Feature-Label Modal Alignment for Robust Partial Multi-Label Learning Integrated electro-optic attention nonlinearities for transformers Toward World Models for Epidemiology Tracing the Chain: Deep Learning for Stepping-Stone Intrusion Detection Batch Distillation Data for Developing Machine Learning Anomaly Detection Methods
Reinforcement Learning with LLM-Guided Action Spaces for ...
Tao Li, Kaiyuan Hou, Tuan Vinh, Monika Raj, Zhichun Guo, Carl Ya · 2026-04-09 · via cs.LG updates on arXiv.org

Lead optimization in drug discovery requires improving therapeutic properties while ensuring that molecular modifications correspond to feasible synthetic routes. Existing approaches either prioritize property scores without enforcing synthesizability, or rely on expensive enumeration over large reaction networks, while direct application of Large Language Models (LLMs) to molecular generation frequently produces chemically invalid structures. We introduce MolReAct, a framework that formulates lead optimization as a Markov Decision Process over a synthesis-constrained action space defined by validated reaction templates. A tool-augmented LLM agent serves as a dynamic reaction environment, invoking specialized chemical analysis tools to identify reactive sites and functional groups and proposing a compact set of chemically grounded transformations from matched templates. A dedicated policy model trained via Group Relative Policy Optimization (GRPO) selects among these constrained actions to maximize long-term oracle reward across multi-step trajectories, with a SMILES-based caching mechanism reducing end-to-end optimization time by approximately 43%. Across 13 property optimization tasks from the Therapeutic Data Commons and one structure-based docking task, MolReAct achieves an average Top-10 score of 0.571, the highest among all baselines, ranking first or second on 13 of 14 tasks and attaining the best sample efficiency on 9 of 14 tasks. By grounding every optimization step in validated reaction templates, MolReAct produces molecules that are not only property-improved but each accompanied by an explicit template-grounded synthetic pathway.