Search Results for author: Shyam Dwaraknath

Found 2 papers, 2 papers with code

BonDNet: a graph neural network for the prediction of bond dissociation energies for charged molecules

1 code implementation8 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.

Quantum Chemistry Regression

Pawpyseed: Perturbation-extrapolation band shifting corrections for point defect calculations

1 code implementation25 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

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