2 papers
physics.comp-ph2025
From Atoms to Dynamics: Learning the Committor Without Collective Variables
Sergio Contreras Arredondo, Chenyu Tang, Radu A. Talmazan +3
This Brief Communication introduces a graph-neural-network architecture built on geometric vector perceptrons to predict the committor function directly from atomic coordinates, by…
physics.comp-ph2024
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…