Rafael Gómez‐Bombarelli

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules.

Rafael Gómez‐Bombarelli, Jennifer N. Wei, David Duvenaud et al. · Apollo (University of Cambridge) · 2018 · 2K citations · Full text

Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach

Rafael Gómez‐Bombarelli, Jorge Aguilera‐Iparraguirre, Timothy Hirzel et al. · Nature Materials · 2016 · 1.1K citations

Organic Charge-transfer Compound, White Oled, Chemical Engineering +11

Convolutional Networks on Graphs for Learning Molecular Fingerprints

David Duvenaud, Dougal Maclaurin, Jorge Aguilera‐Iparraguirre et al. · arXiv (Cornell University) · 2015 · 905 citations · Full text

Geometric Learning, Convolutional Neural Network, Engineering +20

A redox-flow battery with an alloxazine-based organic electrolyte

Kaixiang Lin, Rafael Gómez‐Bombarelli, Eugene S. Beh et al. · Nature Energy · 2016 · 540 citations · Full text

Electric Battery, Chemical Engineering, Engineering +7

What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery

Edward O. Pyzer‐Knapp, Changwon Suh, Rafael Gómez‐Bombarelli et al. · Annual Review of Materials Research · 2015 · 313 citations · Full text

Computational Funnel, Engineering, Hit Identification +25