Carnegie Mellon University

Gabriel Gomes

Gabriel Gomes

Assistant Professor, Chemistry


2019-2021    Postdoctoral Fellow, University of Toronto
2018    Ph.D. in Chemistry, Florida State University
2016    M.S. in Chemistry, Florida State University
2013    B.S. in Chemistry, Federal University of Rio de Janeiro


Catalysis & Reaction Design, Artificial Intelligence & Computer Science for Chemistry, Organic Materials, Automated Chemical Synthesis, Physical Organic Chemistry


A comprehensive platform for the discovery and understanding of organophosphorus ligands in catalysis
T. Gensch, G. P. Gomes, P. Friederich§, E. Peters, T. Gaudin, R. Pollice, K. Jorner, A. Nigam, M. L. D’Addario, M. S. Sigman, A. Aspuru-Guzik, Journal of American Chemical Society 2022

Data-science driven autonomous process optimization
M. Christensen, L. Yunker, F. Adedeji, F. Häse, L. Roch, T. Gensch, G. P. Gomes, T. Zepel, M. S. Sigman, A. Aspuru-Guzik, J. Hein, Communications Chemistry 2021, 4, 112

Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES
A. Nigam, R. Pollice, M. Krenn, G. P. Gomes, A. Aspuru-Guzik, Chemical Science 2021, 12, 7079

Navigating through the Maze of Homogeneous Catalyst Design with Machine Learning
G. P. Gomes, R. Pollice, A. Aspuru-Guzik, Trends in Chemistry 2021, 3(2), 96

Illuminating the dark conformational space of ring structures with dominant rotors
D. Diaz, S. D. Appavoo, A. F. Bogdanchikova, Y. Lebedev, T. J. McTiernan, G. P. Gomes, A. K. Yudin, Nature Chemistry 2021, 13, 218

Mapping C–H⋅⋅⋅M interactions in confined spaces: (α-ICyDMe)Au, Ag, Cu complexes reveal “contra-electrostatic H-bonds” masquerading as anagostic interactions
G. P. Gomes, G. Xu, X. Zhu, L.-M. Chamoreau, O. Bistri-Aslanoff, S. Roland, I. V. Alabugin, M. Sollogoub, Chemistry – A European Journal 2021, 27, 8127

Data-driven Strategies for Accelerated Materials Design
R. Pollice, G. P. Gomes, M. Aldeghi, R. J. Hickman, M. Krenn, C. Lavigne, M. L. D’Addario, A. Nigam, C.-T. Ser, Z. Yao, A. Aspuru-Guzik, Accounts of Chemical Research 2021, 54(4), 849

Automatic discovery of chemical reactions using imposed activation
C. Lavigne, G. P. Gomes, R. Pollice, A. Aspuru-Guzik, ChemRxiv, 2020

The cyclopropane ring as a reporter of radical leaving-group reactivity for Ni-catalyzed C(sp3)–O arylation
L. R. Mills, J. J. Monteith, G. P. Gomes, A. Aspuru-Guzik, S. A. L. Rousseaux, Journal of American Chemical Society 2020, 142 (30), 13246

Machine Learning Dihydrogen Activation in the Chemical Space Surrounding Vaska’s Complex
P. Friederich, G. P. Gomes, R. D. Bin, A. Aspuru-Guzik, D. Balcells, Chemical Science 2020, 11, 4584

Isocyanides as Stereoelectronic Chameleons: The Donor-Acceptor Dichotomy in Radical Additions
G. P. Gomes, Y. Loginova, S. Z. Vatsadze, I. V. Alabugin, Journal of American Chemical Society 2018, 140 (43), 14272

I. V. Alabugin, G. P. Gomes, M. Abdo, WIREs Computational Molecular Sciences2018; e1389

Organocatalyzed Synthesis of Fluorinated Poly(aryl thioethers)
N. H. Park, G. P. Gomes, M. Fevre, G. O. Jones, I. V. Alabugin, J. L. Hedrick, Nature Communications, 2017, 8, 166

Stereoelectronic Interactions as a Probe for the Existence of the Intramolecular α-Effect
E. Juaristi, G. P. Gomes, A. O. Terent’ev, R. Notario, I. V. Alabugin, Journal of American Chemical Society 2017, 139 (31), 10799

Stereoelectronic Control in the Ozone-Free Synthesis of Ozonides
G. P. Gomes, Y. A. Yaremenko, P. S. Radulov, R. A. Novikov, V. V. Chernyshev, A. A. Korlyukov, G. I. Nikishin, A. O. Terent’ev, I. V. Alabugin, Angewandte Chemie International Edition 2017, 56, 4955

Drawing Catalytic Power from Charge Separation: Stereoelectronic and Zwitterionic Assistance in the Au(I)-Catalyzed Bergman Cyclization
G. P. Gomes & I. V. Alabugin, Journal of American Chemical Society 2017, 139 (9), 3406

Awards and Distinctions

Years Award
NSERC Banting Postdoctoral Fellowship
2018 CAS SciFinder Future Leaders Program
2018 ACS COMP Chemical Computing Group Excellence Award
2018 FSU’s Graduate Student Research and Creativity Award
2017 IBM Ph.D. Scholarship