Bio
I am a Research Engineer on the FAIR Chemistry team at Meta. My research focuses on accelerating molecular and materials discovery with AI. I build large-scale datasets and the infrastructure behind them, from curation and generation through training. I have driven several of these, including OC20, OMat24, OMol25, and OC25. I also work on connecting these computational efforts to experiment, grounding large-scale screening in what can be synthesized and measured. I completed my PhD in Chemical Engineering at Carnegie Mellon University.
Research
Selected Publications
The Open Catalyst 2025 (OC25) Dataset and Models for Solid-Liquid Interfaces
Sushree Jagriti Sahoo, Mikael Maraschin, Daniel S. Levine, Zachary Ulissi, C. Lawrence Zitnick, Joel B Varley, Joseph A. Gauthier, Nitish Govindarajan, Muhammed Shuaibi
UMA: A Family of Universal Models for Atoms
Brandon M Wood*, Misko Dzamba*, Xiang Fu*, Meng Gao*, Muhammed Shuaibi*, Luis Barroso Luque, Kareem Abdelmaqsoud, Vahe Gharakhanyan, John R Kitchin, Daniel S Levine, Kyle Michel, Anuroop Sriram, Taco Cohen, Abhishek Das, Ammar Rizvi, Sushree Jagriti Sahoo, Zachary W Ulissi, C Lawrence Zitnick
The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models
Daniel S. Levine*, Muhammed Shuaibi*, Evan Walter Clark Spotte-Smith, Michael G. Taylor, Muhammad R. Hasyim, Kyle Michel, Ilyes Batatia, Gábor Csányi, Misko Dzamba, Peter Eastman, Nathan C. Frey, Xiang Fu, Vahe Gharakhanyan, Aditi S. Krishnapriyan, Joshua A. Rackers, Sanjeev Raja, Ammar Rizvi, Andrew S. Rosen, Zachary Ulissi, Santiago Vargas, C. Lawrence Zitnick, Samuel M. Blau, Brandon M. Wood
CatTSunami: Accelerating Transition State Energy Calculations with Pretrained Graph Neural Networks
Brook Wander, Muhammed Shuaibi, John R. Kitchin, Zachary W. Ulissi, C. Lawrence Zitnick
Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
Yi-Lun Liao, Tess Smidt, Muhammed Shuaibi*, Abhishek Das*
Open Materials 2024 (OMat24) Inorganic Materials Dataset and Models
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Brandon M. Wood, Misko Dzamba, Meng Gao, Ammar Rizvi, C. Lawrence Zitnick, Zachary W. Ulissi
Open Catalyst Experiments 2024 (OCx24): Bridging Experiments and Computational Models)
Jehad Abed*, Jiheon Kim*, Muhammed Shuaibi*, Brook Wander*, Boris Duijf, Suhas Mahesh, Hyeonseok Lee, Vahe Gharakhanyan, Sjoerd Hoogland, Erdem Irtem, Janice Lan, Niels Schouten, Anagha Usha Vijayakumar, Jason Hattrick-Simpers, John R. Kitchin, Zachary W. Ulissi, Aaike van Vugt, Edward H. Sargent, David Sinton, C. Lawrence Zitnick
AdsorbML: A Leap in Efficiency for Adsorption Energy Calculations using Generalizable Machine Learning Potentials
Janice Lan*, Aini Palizhati*, Muhammed Shuaibi*, Brandon M. Wood*, Brook Wander, Abhishek Das, Matt Uyttendaele, C. Lawrence Zitnick, Zachary W. Ulissi
The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysts
Richard Tran*, Janice Lan*, Muhammed Shuaibi*, Brandon M. Wood*, Siddharth Goyal*, Abhishek Das, Javier Heras-Domingo, Adeesh Kolluru, Ammar Rizvi, Nima Shoghi, Anuroop Sriram, Felix Therrien, Jehad Abed, Oleksandr Voznyy, Edward H. Sargent, Zachary Ulissi, C. Lawrence Zitnick
The Open Catalyst 2020 (OC20) Dataset and Community Challenges)
Lowik Chanussot*, Abhishek Das*, Siddharth Goyal*, Thibaut Lavril*, Muhammed Shuaibi*, Morgane Riviere, Kevin Tran, Javier Heras-Domingo, Caleb Ho, Weihua Hu, Aini Palizhati, Anuroop Sriram, Brandon Wood, Junwoong Yoon, Devi Parikh, C. Lawrence Zitnick, Zachary Ulissi