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cs.LG2026
DrugR: Optimizing Molecular Drugs through LLM-based Explicit Reasoning
Haoran Liu, Zheni Zeng, Yukun Yan +2
Molecule generation and optimization is a fundamental task in chemical domain. The rapid development of intelligent tools, especially large language models (LLMs) with powerful kno…
cs.LG2024
Learning Disentangled Equivariant Representation for Explicitly Controllable 3D Molecule Generation
Haoran Liu, Youzhi Luo, Tianxiao Li +2
We consider the conditional generation of 3D drug-like molecules with \textit{explicit control} over molecular properties such as drug-like properties (e.g., Quantitative Estimate…