2 papers
cs.LG2026
DC-Flow: Target-Conditioned Cyclic Peptide Design via Delayed-Coupling Flow Matching
Yitian Wang, Minjie Cheng, Yaning Cui +3
Target-conditioned cyclic peptide design requires coordinating interfacial side chains with macrocyclic closure. Existing end-to-end generators concurrently update geometric and ch…
physics.chem-ph2024
RiD-kit: Software package designed to do enhanced sampling using reinforced dynamics
Jiahao Fan, Yanze Wang, Dongdong Wang +1
Developing an efficient method to accelerate the speed of molecular dynamics is a central theme in the field of molecular simulation. One category among the methods are collective-…