249 citations · 546 across the 22 of their papers we have counts for
4 papers · 1 filter
Equivariant graph neural networks for fast electron density estimation of molecules, liquids, and solids
Peter Bjørn Jørgensen, Arghya Bhowmik
Electron density is the fundamental variable in the calculation of ground state energy with density functional theory (DFT). Beyond total energy, features and changes…
Calibrated Uncertainty for Molecular Property Prediction using Ensembles of Message Passing Neural Networks
Jonas Busk, Peter Bjørn Jørgensen, Arghya Bhowmik +3
Data-driven methods based on machine learning have the potential to accelerate computational analysis of atomic structures. In this context, reliable uncertainty estimates are impo…
Data Management Plans: the Importance of Data Management in the BIG-MAP Project
Ivano E. Castelli, Daniel J. Arismendi-Arrieta, Arghya Bhowmik +27
Open access to research data is increasingly important for accelerating research. Grant authorities therefore request detailed plans for how data is managed in the projects they fi…
Automatic diffusion path exploration for multivalent battery cathodes using geometrical descriptors
Felix T. Bölle, Arghya Bhowmik, Tejs Vegge +2
Stable and fast ionic conductors for magnesium cathode materials have the prospect of enabling high energy density batteries beyond current Lithium-ion technologies. So far, only a…