research
∙
12/01/2021
Graph neural networks for fast electron density estimation of molecules, liquids, and solids
Electron density ρ(r⃗) is the fundamental variable in the calculation of...
share
research
∙
07/13/2021
Calibrated Uncertainty for Molecular Property Prediction using Ensembles of Message Passing Neural Networks
Data-driven methods based on machine learning have the potential to acce...
research
∙
11/04/2020
DeepDFT: Neural Message Passing Network for Accurate Charge Density Prediction
We introduce DeepDFT, a deep learning model for predicting the electroni...
research
∙
05/15/2019
Materials property prediction using symmetry-labeled graphs as atomic-position independent descriptors
Computational materials screening studies require fast calculation of th...
research
∙
06/08/2018