1 code implementation • 8 Dec 2020 • Mingjian Wen, Samuel M. Blau, Evan Walter Clark Spotte-Smith, Shyam Dwaraknath, Kristin A. Persson
Because of the use of this difference representation and the introduction of global features, including molecular charge, it is the first machine learning model capable of predicting both homolytic and heterolytic BDEs for molecules of any charge.
1 code implementation • 25 Apr 2019 • Kyle Bystrom, Danny Broberg, Shyam Dwaraknath, Kristin A. Persson, Mark Asta
Significant progress has been made recently in the automation and standardization of ab initio point defect calculations.
Materials Science