3 papers
cs.LG2026
MolPIF: A Parameter Interpolation Flow Model for Molecule Generation
Yaowei Jin, Junjie Wang, Yufan Tang +11
Motivation: Structure-based drug design (SBDD) has advanced with deep generative models, but bridging the gap between continuous atomic coordinates and discrete atom types remains…
cs.AI2026
Efficient Protein Optimization via Structure-aware Hamiltonian Dynamics
Jiahao Wang, Shuangjia Zheng
The ability to engineer optimized protein variants has transformative potential for biotechnology and medicine. Prior sequence-based optimization methods struggle with the high-dim…
cs.LG2025
EnerBridge-DPO: Energy-Guided Protein Inverse Folding with Markov Bridges and Direct Preference Optimization
Dingyi Rong, Haotian Lu, Wenzhuo Zheng +3
Designing protein sequences with optimal energetic stability is a key challenge in protein inverse folding, as current deep learning methods are primarily trained by maximizing seq…