NeurIPS 2025 "binding affinity prediction" Papers

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CPSea: Large-scale cyclic peptide-protein complex dataset for machine learning in cyclic peptide design

Ziyi Yang, Hanyuan Xie, Yinjun Jia et al.

NeurIPS 2025poster

Prior-Guided Flow Matching for Target-Aware Molecule Design with Learnable Atom Number

Jingyuan Zhou, Hao Qian, Shikui Tu et al.

NeurIPS 2025posterarXiv:2509.01486