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physics.comp-ph2025
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…
physics.comp-ph2025
Following the Committor Flow: A Data-Driven Discovery of Transition Pathways
Cheng Giuseppe Chen, Chenyu Tang, Alberto MegÃas +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…
physics.comp-ph2024
Iterative variational learning of committor-consistent transition pathways using artificial neural networks
Alberto MegÃas, 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…