Machine Learning Prediction of Accurate Atomization Energies of Organic Molecules from Low-Fidelity Quantum Chemical Calculations

1 code implementation • 7 Jun 2019 • Logan Ward, Ben Blaiszik, Ian Foster, Rajeev S. Assary, Badri Narayanan, Larry Curtiss

Recent studies illustrate how machine learning (ML) can be used to bypass a core challenge of molecular modeling: the tradeoff between accuracy and computational cost.

BIG-bench Machine Learning