"chemical space exploration" Papers

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Flexible MOF Generation with Torsion-Aware Flow Matching

Nayoung Kim, Seongsu Kim, Sungsoo Ahn

NEURIPS 2025arXiv:2505.17914

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

Yifan Niu, Ziqi Gao, Tingyang Xu et al.

ICLR 2025arXiv:2503.01488

Reinforced Active Learning for Large-Scale Virtual Screening with Learnable Policy Model

Yicong Chen, Jiahua Rao, Jiancong Xie et al.

Projecting Molecules into Synthesizable Chemical Spaces

Shitong Luo, Wenhao Gao, Zuofan Wu et al.

ICML 2024arXiv:2406.04628