"molecular property optimization" Papers

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Beyond Chemical QA: Evaluating LLM's Chemical Reasoning with Modular Chemical Operations

Li Hao, He CAO, Bin Feng et al.

NEURIPS 2025arXiv:2505.21318
19
citations

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

Lianghong Chen, Dongkyu Kim, Mike Domaratzki et al.

NEURIPS 2025arXiv:2510.21153
1
citations