"binding affinity prediction" Papers
5 papers found
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
Fragment and Geometry Aware Tokenization of Molecules for Structure-Based Drug Design Using Language Models
Cong Fu, Xiner Li, Blake Olson et al.
ICLR 2025posterarXiv:2408.09730
10
citations
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
Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation
Zhilin Huang, Ling Yang, Xiangxin Zhou et al.
ICML 2024poster
Surface-VQMAE: Vector-quantized Masked Auto-encoders on Molecular Surfaces
Fang Wu, Stan Z Li
ICML 2024poster