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11/29/2022
AdsorbML: Accelerating Adsorption Energy Calculations with Machine Learning
Computational catalysis is playing an increasingly significant role in t...
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06/29/2022
Spherical Channels for Modeling Atomic Interactions
Modeling the energy and forces of atomic systems is a fundamental proble...
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06/17/2022
The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysis
Computational catalysis and machine learning communities have made consi...
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04/06/2022
How Do Graph Networks Generalize to Large and Diverse Molecular Systems?
The predominant method of demonstrating progress of atomic graph neural ...
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06/17/2021
Rotation Invariant Graph Neural Networks using Spin Convolutions
Progress towards the energy breakthroughs needed to combat climate chang...
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03/02/2021
ForceNet: A Graph Neural Network for Large-Scale Quantum Calculations
With massive amounts of atomic simulation data available, there is a hug...
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10/20/2020
The Open Catalyst 2020 (OC20) Dataset and Community Challenges
Catalyst discovery and optimization is key to solving many societal and ...
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10/14/2020