Gabe Gomes, PhD

Incoming Assistant Professor @ Carnegie Mellon University (January 2022)

Banting Postdoctoral Fellow @ Aspuru-Guzik Group, University of Toronto.

Gabe is an NSERC Banting Postdoctoral Fellow at the University of Toronto in the Matter Lab, led by Professor Alán Aspuru-Guzik. His research rests at the interface between machine learning and organic chemistry, where he aims to develop new platforms for autonomous reaction discovery, with emphasis on catalysis. In January 2022, Gabe will start his independent career at Carnegie Mellon University in the Departments of Chemistry and Chemical Engineering.


interfacing chemistry and computer science

Main Research Lines

machine learning

catalysis & reaction design

physical organic chemistry

organic materials

blending chemistry and machine learning for better catalysis and materials

latest publications


most recent works

• “A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis”

ChemRxiv2021 + webapp

• “Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES”

Chem. Sci.2021 + Github

• “Illuminating the dark conformational space using dominant rotors”

Nature Chemistry2021

“Organic Molecules with Inverted Gaps between First Excited Singlet and Triplet States and Appreciable Oscillator Strengths”

Matter, 2021 + Github

“Mapping C-H•••M interactions in confined spaces: (α-ICyDᴹᵉ)Au, Ag, Cu complexes reveal “contra-electrostatic H-bonds” masquerading as anagostic interactions”

Chem. Eur. J., 2021