98 citations · 340 across the 6 of their papers we have counts for
3 papers · 1 filter
Data efficiency and extrapolation trends in neural network interatomic potentials
Joshua A. Vita, Daniel Schwalbe-Koda
Over the last few years, key architectural advances have been proposed for neural network interatomic potentials (NNIPs), such as incorporating message-passing networks, equivarian…
Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks
Daniel Schwalbe-Koda, Aik Rui Tan, Rafael Gómez-Bombarelli
Neural network (NN) interatomic potentials provide fast prediction of potential energy surfaces, closely matching the accuracy of the electronic structure methods used to produce t…
Generative Models for Automatic Chemical Design
Daniel Schwalbe-Koda, Rafael Gómez-Bombarelli
Materials discovery is decisive for tackling urgent challenges related to energy, the environment, health care and many others. In chemistry, conventional methodologies for innovat…