8 citations · 10 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2022★ 8 cited
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…
physics.comp-ph2022★ 2 cited
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…