Gabe Gomes joined Carnegie Mellon University in 2022 in the Departments of Chemistry and Chemical Engineering. The Gomes Group research program focuses on the development of new chemical reactions, catalysts, and materials using and developing state-of-the-art machine learning and automated synthesis. Gomes’ 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. He was previously a postdoctoral research fellow at the University of Toronto in the Matter Lab, led by Professor Alán Aspuru-Guzik. While there, Gomes received a Banting Postdoctoral Fellowship to pursue his work titled “Designing Catalysts with Artificial Intelligence.”

Under the guidance of Professor Igor V. Alabugin, Gomes earned his Ph.D. in Fall 2018 from Florida State University, where he also was awarded the LASER Fellowship in 2014 and the 2016-2017 IBM Ph.D. Scholarship. At FSU, his research was centered on the relationship between molecular structure and reactivity, focusing on the development and applications of stereoelectronic effects. His dissertation was entitled “Controlling Chemical Reactivity with Stereoelectronic Effects.” For his work at FSU, in 2018, Gomes was: awarded the FSU’s Graduate Student Research and Creativity Award for his work in Computational Chemistry; awarded the ACS COMP Chemical Computing Group Excellence Award for his work on the mechanism of the Gold-Catalyzed Bergman Cyclization; selected for the CAS SciFinder Future Leaders Program; selected for the ACS ORGN Graduate Research Symposium.

Gomes received his B.Sc. in Chemistry from Federal University of Rio de Janeiro, Brazil under supervision of Professor Pierre Mothè Esteves, in 2013. His research at that university was focused on theoretical studies of electrophilic aromatic nitration via single electron transfer and a final project on the development of methane clathrates inhibitors. He also spent a year at the University of Lisbon, Portugal in an academic exchange researching reduced graphene oxides, with Professor Maria José Lourenço.

A207D Doherty Hall
Google Scholar
Gabe Gomes
Curriculum Vitae
Download PDF
Gomes Group


2018 Ph.D. Chemistry, Florida State University

2013 BS Chemistry, Federal University of Rio de Janeiro

Using Coscientist for Responsible Autonomous Research

Coscientist Explained

Media mentions

Chemical Engineering

Gomes wins Scialog Automating Chemical Laboratories awards

Gabe Gomes is a member of two multidisciplinary teams awarded funding for high-risk, high-reward projects.

Chemical & Engineering News

Coscientist mentioned in article about LLMs for research

Research by ChemE’s Gabe Gomes was referenced in a Chemical & Engineering News article about large language models being applied to chemistry and materials research. Gomes’ research team debuted Coscientist, a model that can contribute to the experiment process, this past December.

Chemical Engineering

Student spotlight: Robert MacKnight

In the search for new materials, Ph.D. student Robert MacKnight is motivated by the potential of AI to accelerate the daily tasks of research and, ultimately, the process of molecular discovery.

Chemical Engineering

Diagnosing data quality with machine learning models

A cross-country research collaboration that Aaron Garrison (‘23) led as an undergraduate has published its findings.

Chemical & Engineering News

Gomes’ AI tool featured in multiple outlets

ChemE’s Gabe Gomes’ new AI tool with complex chemistry capabilities was featured in Chemical & Engineering News. “We are converting bits to atoms,” Gomes says. “Taking a natural language prompt, the bits, and converting it into an actual chemical reaction.”

CMU Engineering

AI Coscientist automates scientific discovery

Coscientist is a copilot for science, making experimentation faster and more accurate.


Gomes selected to attend new Scialog: Automating Chemical Laboratories meeting

ChemE’s Gabe Gomes has been selected as a fellow to attend the new Scialog: Automating Chemical Laboratories meeting. This collaboration is a three-year initiative that aims to promote innovation in the chemical industry.

Data-driven Material Design

Annual Review Hosted at CMU

The Center for Data-Driven Design of Multifunctional Material Systems (D3OM2S) recently hosted 30 visitors from Air Force Research Laboratory (AFRL) and Air Force Office of Scientific Research (AFOSR).

Three faculty to work on AFRL projects

The Data-driven Discovery of Optimized Multifunctional Material Systems has announced two new projects made possible with support from the Air Force Research Laboratory. Both will focus on how machine learning can contribute to the development of functional soft materials. CEE’s Kaushik Dayal and MechE’s Carmel Majidi will collaborate on one of the projects, while ChemE’s Gabe Gomes will work on the other.

Chemical Engineering

Student spotlight: Daniil Boiko

Daniil Boiko won the Russian school Olympics in chemistry and worked as a machine learning engineer for the second-largest Russian search engine. Now he is pursuing a Ph.D. in chemical engineering.

Gomes organizes symposium at ACS Spring 2023 meeting

ChemE’s Gabe Gomes was co-organizer and co-presider of the Machine Learning and AI for Organic Chemistry symposium at the American Chemical Society (ACS) Spring 2023 meeting. The symposium focused on the application of machine learning techniques to the understanding and prediction of chemical reactivity.

Bringing Chemistry to Life

Gomes talks chemistry, computers, and humans on podcast

ChemE’s Gabe Gomes was interviewed for the Bringing Chemistry to Life podcast. Gomes talked about his early opportunities in science, augmenting chemistry with machine learning, and how the Gomes Group is using new tools for research he wouldn't have thought possible a year ago.