19 citations · 26 across the 3 of their papers we have counts for
3 papers
Open Catalyst Experiments 2024 (OCx24): Bridging Experiments and Computational Models
Jehad Abed, Jiheon Kim, Muhammed Shuaibi +17
The search for low-cost, durable, and effective catalysts is essential for green hydrogen production and carbon dioxide upcycling to help in the mitigation of climate change. Disco…
CatTSunami: Accelerating Transition State Energy Calculations with Pre-trained Graph Neural Networks
Brook Wander, Muhammed Shuaibi, John R. Kitchin +2
Direct access to transition state energies at low computational cost unlocks the possibility of accelerating catalyst discovery. We show that the top performing graph neural networ…
Chemical Properties from Graph Neural Network-Predicted Electron Densities
Ethan M. Sunshine, Muhammed Shuaibi, Zachary W. Ulissi +1
According to density functional theory, any chemical property can be inferred from the electron density, making it the most informative attribute of an atomic structure. In this wo…