2025 "molecular 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 2025posterarXiv:2505.21318
18
citations

Graph Diffusion that can Insert and Delete

Matteo Ninniri, Marco Podda, Davide Bacciu

NEURIPS 2025posterarXiv:2506.15725

InversionGNN: A Dual Path Network for Multi-Property Molecular Optimization

Yifan Niu, Ziqi Gao, Tingyang Xu et al.

ICLR 2025posterarXiv:2503.01488
1
citations