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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...
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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...
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11/04/2020
DeepDFT: Neural Message Passing Network for Accurate Charge Density Prediction
We introduce DeepDFT, a deep learning model for predicting the electroni...
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05/15/2019
Materials property prediction using symmetry-labeled graphs as atomic-position independent descriptors
Computational materials screening studies require fast calculation of th...
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06/08/2018
