2 code implementations • 15 May 2019 • Peter Bjørn Jørgensen, Estefanía Garijo del Río, Mikkel N. Schmidt, Karsten Wedel Jacobsen
The possibilities for prediction in a realistic computational screening setting is investigated on a dataset of 5976 ABSe$_3$ selenides with very limited overlap with the OQMD training set.
5 code implementations • 8 Jun 2018 • Peter Bjørn Jørgensen, Karsten Wedel Jacobsen, Mikkel N. Schmidt
Neural message passing on molecular graphs is one of the most promising methods for predicting formation energy and other properties of molecules and materials.
Ranked #3 on Formation Energy on Materials Project