Search Results for author: Karsten Wedel Jacobsen

Found 2 papers, 2 papers with code

Materials property prediction using symmetry-labeled graphs as atomic-position independent descriptors

2 code implementations15 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.

BIG-bench Machine Learning Formation Energy +3

Neural Message Passing with Edge Updates for Predicting Properties of Molecules and Materials

5 code implementations8 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.

Drug Discovery Formation Energy

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