130 citations · 297 across the 22 of their papers we have counts for
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physics.chem-ph2015★ 130 cited
Machine Learning Exciton Dynamics
Florian Häse, Stéphanie Valleau, Edward Pyzer-Knapp +1
Obtaining the exciton dynamics of large photosynthetic complexes by using mixed quantum mechanics/molecular mechanics (QM/MM) is computationally demanding. We propose a machine lea…
physics.chem-ph2015
A Bayesian Approach to Calibrating High-Throughput Virtual Screening Results and Application to Organic Photovoltaic Materials
Edward O. Pyzer-Knapp, Gregor N. Simm, Alan Aspuru-Guzik
A novel approach for calibrating quantum-chemical properties determined as part of a high-throughput virtual screen to experimental analogs is presented. Information on the molecul…