2 papers
cs.LG2026
On the Theoretical Limits of Learning Unconstrained Interatomic Potentials
Prajwal Ananth, Shuwen Yue
Machine-learned interatomic potentials (MLIPs) accelerate molecular dynamics (MD) simulations by learning the energies and forces that govern atomic motion. Recent work has shown t…
cs.LG2026
AdaptNTK: Adaptive Uncertainty Quantification and Active Learning for Neural Network Potentials
Prajwal Ananth, Shuwen Yue
Machine learning interatomic potentials bridge the gap between quantum chemical precision and classical computational speed, enabling molecular dynamics simulations with first-prin…