249 citations · 546 across the 22 of their papers we have counts for
4 papers · 1 filter
Transition1x -- a Dataset for Building Generalizable Reactive Machine Learning Potentials
Mathias Schreiner, Arghya Bhowmik, Tejs Vegge +2
Machine Learning (ML) models have, in contrast to their usefulness in molecular dynamics studies, had limited success as surrogate potentials for reaction barrier search. It is due…
NeuralNEB -- Neural Networks can find Reaction Paths Fast
Mathias Schreiner, Arghya Bhowmik, Tejs Vegge +2
Quantum mechanical methods like Density Functional Theory (DFT) are used with great success alongside efficient search algorithms for studying kinetics of reactive systems. However…
Phase Separating Electrode Materials Chemical Inductors
Klemen Zelič, Igor Mele, Arghya Bhowmik +1
We discover presence of chemical inductive effects in phase separating ion intercalation energy storage materials, specifically in lithium iron phosphate (LFP) and also lithium tit…
Wave function Ansatz (but Periodic) Networks and the Homogeneous Electron Gas
Max Wilson, Saverio Moroni, Markus Holzmann +4
We design a neural network Ansatz for variationally finding the ground-state wave function of the Homogeneous Electron Gas, a fundamental model in the physics of extended systems o…