2 papers
cs.AI2026
PhiFold: Towards Dynamic Protein Design with Physics-Structured Covariance Modeling
Yutian Liu, Mujie Lin, LanqianZhang +4
Protein design is moving beyond structural correctness toward function-aware design, yet existing generative models typically treat dynamics as a downstream property estimated thro…
cs.LG2025
MTPNet: Multi-Grained Target Perception for Unified Activity Cliff Prediction
Zishan Shu, Yufan Deng, Hongyu Zhang +2
Activity cliff prediction is a critical task in drug discovery and material design. Existing computational methods are limited to handling single binding targets, which restricts t…