1 citations · 1 across the 5 of their papers we have counts for
5 papers
Learning multistate kinetics with a variational multistate committor network
Chenyu Tang, Cheng Giuseppe Chen, Benoît Roux +1
The long-time dynamics of complex molecular systems often involves rare transitions across networks of metastable states. Building on transition-path theory, which provides a rigor…
A self-adaptive tube restraint for free-energy calculations along path collective variables
Radu A. Talmazan, Cheng Giuseppe Chen, Chenyu Tang +1
Path collective variables (PCVs) reduce a high-dimensional transition to a progress coordinate, s, and an orthogonal distance, z. Computing the free energy along s often requires r…
Breaking the Timescale Barrier: Generative Discovery of Conformational Free-Energy Landscapes and Transition Pathways
Chenyu Tang, Mayank Prakash Pandey, Cheng Giuseppe Chen +3
Molecular transitions -- such as protein folding, allostery, and membrane transport -- are central to biology yet remain notoriously difficult to simulate. Their intrinsic rarity p…
Following the Committor Flow: A Data-Driven Discovery of Transition Pathways
Cheng Giuseppe Chen, Chenyu Tang, Alberto Megías +4
The discovery of transition pathways to unravel distinct reaction mechanisms and, in general, rare events that occur in molecular systems is still a challenge. Recent advances have…
Iterative variational learning of committor-consistent transition pathways using artificial neural networks
Alberto Megías, Sergio Contreras Arredondo, Cheng Giuseppe Chen +3
This contribution introduces a neural-network-based approach to discover meaningful transition pathways underlying complex biomolecular transformations in coherence with the commit…