OpenCatalyst –Z Ulissi, Meta (September 2023)

Title: Open Datasets and Deep Learning Interatomic Potentials for Catalyst Discovery

Speaker: Dr. Zachary Ulissi (Meta)

Host: Jin Qian, Antoine Wojdyla, Marcus Noack

Date and time: Friday, September 22nd, 2023 – 11am.

Location: Building 33 Rm 106; hybrid – zoom link:

Abstract:  Machine learning accelerated catalyst discovery efforts have seen much progress in the last few years. Datasets of computational calculations have improved, models to connect surface structure with electronic structure or adsorption energies have gotten more sophisticated, and active learning exploration strategies are becoming routine in discovery efforts. Large-scale data and machine learning modeling efforts like the Open Catalyst Project ( have elevated computational catalysis to a first-class problem in the broader machine learning community and led to rapid improvements in accuracy with new state-of-the-art AI/ML models appearing every 3-4 months since 2020. The resulting models are now accurate enough to assist with many day-to-day catalyst simulation efforts (AdsorbML), and to share the capabilities with the community we have released an online demo ( and representative case studies. I will finally discuss current and future efforts to build similar approaches for other climate-related and materials challenges like direct air capture via the OpenDAC collaboration.

Speaker biography: Dr. Ulissi is a research scientist on the FAIR Chemistry team at Meta’s Fundamental AI Research lab working on AI/ML for chemistry and climate and on professional leave from Carnegie Mellon University. Prior to Meta, he joined the Department of Chemical Engineering at CMU in 2017 as an Assistant and then Associate Professor. He completed his undergraduate work at the University of Delaware, M.A.St. at Cambridge, PhD in carbon nanotube device modeling at MIT with Michael Strano and Richard Braatz, and post-doc at Stanford in computational catalysis with Jens Nørskov.

Speaker's program:

10:00 - 10:50am Tour around ALS with Antoine Wojdyla, ALS (Building 6)

11:00 - 12:00am Lab talk (Building 33)

12:00 - 12:50pm Lunch (Building 33)

1:00 - 1:50pm A-lab tour with Gerbrand Ceder (Building 33, room 142B)

2:00 - 2:50pm Chat with Anubhav Jain (Building 33, room 248)

3:00 - 3:50pm Chat with Marcus Noack, CRD (Building 50A, room 2147)

4:00 - 4:50pm Chat with Jin Qian, MSD (Building 2, room 301)

Recording (Open to Berkeley Lab employees):

LBNL ESA seminar – Open Catalyst (Z Ulissi, Meta; September 2023).mp4