Ulissi joined Carnegie Mellon University in 2016. He received his B.S. in physics and B.E. in chemical engineering from the University of Delaware in 2009, a master's of advanced studies in mathematics from the University of Cambridge in 2010, and a Ph.D. in chemical engineering from MIT in 2015. His thesis research at MIT focused on the the applications of systems engineering methods to understanding selective nanoscale carbon nanotube devices and sensors under the supervision of Michael S. Strano and Richard Braatz. Ulissi was then a postdoctoral fellow at Stanford with Jens K. Nørskov where he worked on machine learning techniques to simplify complex catalyst reaction networks, applied to the electrochemical reduction of N2 and CO2 to fuels.

A207A Doherty Hall
Google Scholar
Zachary Ulissi
Research Group

Designing New Molecules with Machine Learning


2015 Ph.D., Chemical Engineering, Massachusetts Institute of Technology

2010 MA, Applied Mathematics, Cambridge University

2009 BE, Chemical Engineering, University of Delaware

2009 BS, Physics, University of Delaware

Media mentions

Physics World

Ulissi featured in Physics World

A feature in Physics World explains how Assistant Professor Zachary Ulissi and his group have developed a deep reinforcement learning (DRL) program, dubbed CatGym, used to find the best surface atom configurations for a given chemical reaction.

Chemical Engineering

Berg Scholars, Chen and Pavlat will present posters at AIChE Conference

ChemE’s 6th Annual John Berg Undergraduate Research Symposium Poster Session winners, Ketong Chen and Benjamin Pavlat, earned the designation of Berg Scholars. They will travel on an all-expenses-paid trip to Boston for the AIChE Annual Student Conference and participate in its Undergraduate Student Poster Competition.

2021 Engineering faculty award winners selected

Congratulations to the 2021 CMU Engineering Faculty Awards winners.

Multiple outlets

Ulissi quoted on AI research

ChemE’s Zack Ulissi was quoted on his AI research with Facebook in multiple outlets, including CNBC, CNET, Engadget, Yahoo, Fortune, VentureBeat, and more.

CMU Engineering

Ulissi and Facebook AI create world’s largest catalysis dataset

Zack Ulissi and Facebook AI Research (FAIR) have created the Open Catalyst Project, the largest dataset of its kind, to accelerate the discovery of new catalysts for use in renewable energy storage.

American Institute of Chemical Engineers (AIChE)

Ulissi recognized for outstanding research

ChemE’s Zachary Ulissi was named one of AIChE’s 35 Under 35 for his work on the development and application of high-throughput simulation methods, active learning methods, and machine learning models for surface science and catalysis.

Chemical Engineering

Ulissi receives 3M award

ChemE’s Zack Ulissi received a 3M Non-tenured Faculty Award.


Ulissi quoted on material design

ChemE’s Zach Ulissi was quoted in Wired on material design.

Chemical Engineering

AI helps researchers up-cycle waste carbon

A collaboration between CMU ChemE and the University of Toronto has produced a record-setting catalyst for CO2-to-ethylene conversion.

Chemical Engineering

Zack Ulissi receives 3M award

Zack Ulissi has received a 3M Non-tenured Faculty Award, which recognizes outstanding young faculty who excel in STEM research, academic leadership, and experience.

CMU Engineering

Move to remote research invites innovation

While much of our lives can now function remotely, the transition to online poses unique challenges for academia—particularly for research universities like Carnegie Mellon.

Jayan and Ulissi named Scott Institute Fellows

MechE’s B. Reeja Jayan and ChemE’s Zack Ulissi have been named Wilton E. Scott Institute for Energy Innovation Energy Fellows.