Gabe Gomes, PhD

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.


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

• “Illuminating the dark conformational space using dominant rotors”

Nature Chemistry2021

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

ChemRxiV2021 + Github

“Data-science driven autonomous process optimization”

ChemRxiV, 2020

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

ChemRxiV, 2020