R
Rafael Gómez-Bombarelli
Researcher at Massachusetts Institute of Technology
Publications - 94
Citations - 9091
Rafael Gómez-Bombarelli is an academic researcher from Massachusetts Institute of Technology. The author has contributed to research in topics: Alkylation & Adduct. The author has an hindex of 23, co-authored 94 publications receiving 6064 citations. Previous affiliations of Rafael Gómez-Bombarelli include University of Tübingen & Universidade Nova de Lisboa.
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Journal ArticleDOI
Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules
Rafael Gómez-Bombarelli,Jennifer N. Wei,David Duvenaud,José Miguel Hernández-Lobato,Benjamin Sanchez-Lengeling,Dennis Sheberla,Jorge Aguilera-Iparraguirre,Timothy D. Hirzel,Ryan P. Adams,Alán Aspuru-Guzik,Alán Aspuru-Guzik +10 more
TL;DR: In this article, a deep neural network was trained on hundreds of thousands of existing chemical structures to construct three coupled functions: an encoder, a decoder, and a predictor, which can generate new molecules for efficient exploration and optimization through open-ended spaces of chemical compounds.
Proceedings Article
Convolutional networks on graphs for learning molecular fingerprints
David Duvenaud,Dougal Maclaurin,Jorge Aguilera-Iparraguirre,Rafael Gómez-Bombarelli,Timothy D. Hirzel,Alán Aspuru-Guzik,Ryan P. Adams +6 more
TL;DR: In this paper, a convolutional neural network that operates directly on graphs is proposed to learn end-to-end learning of prediction pipelines whose inputs are graphs of arbitrary size and shape.
Journal ArticleDOI
Automatic chemical design using a data-driven continuous representation of molecules
Rafael Gómez-Bombarelli,Jennifer N. Wei,David Duvenaud,José Miguel Hernández-Lobato,Benjamin Sanchez-Lengeling,Dennis Sheberla,Jorge Aguilera-Iparraguirre,Timothy D. Hirzel,Ryan P. Adams,Alán Aspuru-Guzik,Alán Aspuru-Guzik +10 more
TL;DR: A method to convert discrete representations of molecules to and from a multidimensional continuous representation that allows us to generate new molecules for efficient exploration and optimization through open-ended spaces of chemical compounds is reported.
Journal ArticleDOI
Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach
Rafael Gómez-Bombarelli,Jorge Aguilera-Iparraguirre,Timothy D. Hirzel,David Duvenaud,Dougal Maclaurin,Martin A. Blood-Forsythe,Hyun Sik Chae,Markus Einzinger,Dong-Gwang Ha,Tony C. Wu,Georgios Markopoulos,Soon Ok Jeon,Ho-Suk Kang,Hiroshi Miyazaki,Numata Masaki,Sunghan Kim,Wenliang Huang,Seongik Hong,Marc A. Baldo,Ryan P. Adams,Alán Aspuru-Guzik +20 more
TL;DR: An integrated organic functional material design process that incorporates theoretical insight, quantum chemistry, cheminformatics, machine learning, industrial expertise, organic synthesis, molecular characterization, device fabrication and optoelectronic testing is reported.
Journal ArticleDOI
A redox-flow battery with an alloxazine-based organic electrolyte
Kaixiang Lin,Rafael Gómez-Bombarelli,Eugene S. Beh,Liuchuan Tong,Qing Chen,Alvaro W. Valle,Alán Aspuru-Guzik,Michael J. Aziz,Roy G. Gordon +8 more
TL;DR: In this paper, a high performance aqueous RFB utilizing an organic redox compound, alloxazine, which is a tautomer of the isoalloxazine backbone of vitamin B2, was reported.