116 citations · 152 across the 7 of their papers we have counts for
3 papers · 1 filter
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…
Accessing Numerical Energy Hessians with Graph Neural Network Potentials and Their Application in Heterogeneous Catalysis
Brook Wander, Joseph Musielewicz, Raffaele Cheula +1
Access to the potential energy Hessian enables determination of the Gibbs free energy, and certain approaches to transition state search and optimization. Here, we demonstrate that…
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…