A Mixed Quantum Chemistry/Machine Learning Approach for the Fast and Accurate Prediction of Biochemical Redox Potentials and Its Large-Scale Application to 315 000 Redox Reactions

Affiliations

Adrian Jinich: Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts, United States
Benjamin Sanchez-Lengeling: Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts, United States
Haniu Ren: Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts, United States
Rebecca Harman: Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts, United States
Alán Aspuru-Guzik: Department of Chemistry and Department of Computer Science, University of Toronto, Toronto, Ontario, Canada

Abstract

No abstracts available.