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cs.AI2026
From Single-Step Edit Response to Multi-Step Molecular Optimization
Haojie Rao, Kun Li, Yida Xiong +5
Conditional molecular optimization aims to edit a molecule to realize a specified property shift. In practice, structurally similar molecule data is scarce, while decisions are inh…
cs.AI2025
DrugPilot: LLM-based Parameterized Reasoning Agent for Drug Discovery
Kun Li, Zhennan Wu, Shoupeng Wang +3
Large language models (LLMs) integrated with autonomous agents hold significant potential for advancing scientific discovery through automated reasoning and task execution. However…