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cs.LG2026
Reference-guided Policy Optimization for Molecular Optimization via LLM Reasoning
Xuan Li, Zhanke Zhou, Zongze Li +4
Large language models (LLMs) benefit substantially from supervised fine-tuning (SFT) and reinforcement learning with verifiable rewards (RLVR) in reasoning tasks. However, these re…
cs.LG2023
Neural Atoms: Propagating Long-range Interaction in Molecular Graphs through Efficient Communication Channel
Xuan Li, Zhanke Zhou, Jiangchao Yao +3
Graph Neural Networks (GNNs) have been widely adopted for drug discovery with molecular graphs. Nevertheless, current GNNs mainly excel in leveraging short-range interactions (SRI)…