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physics.comp-ph2024
Evidential Deep Learning for Interatomic Potentials
Han Xu, Taoyong Cui, Chenyu Tang +8
Machine learning interatomic potentials (MLIPs) have been widely used to facilitate large-scale molecular simulations with accuracy comparable to ab initio methods. In practice, ML…
physics.comp-ph2024
Online Test-time Adaptation for Interatomic Potentials
Taoyong Cui, Chenyu Tang, Dongzhan Zhou +5
Machine learning interatomic potentials (MLIPs) enable more efficient molecular dynamics (MD) simulations with ab initio accuracy, which have been used in various domains of physic…