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Found 4 papers, 3 papers with code
The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysts
The development of machine learning models for electrocatalysts requires a broad set of training data to enable their use across a wide variety of materials.
AdsorbML: A Leap in Efficiency for Adsorption Energy Calculations using Generalizable Machine Learning Potentials
Computational catalysis is playing an increasingly significant role in the design of catalysts across a wide range of applications.
Towards Training Billion Parameter Graph Neural Networks for Atomic Simulations
Recent progress in Graph Neural Networks (GNNs) for modeling atomic simulations has the potential to revolutionize catalyst discovery, which is a key step in making progress towards the energy breakthroughs needed to combat climate change.
Ranked #2 on
Initial Structure to Relaxed Energy (IS2RE)
on OC20
From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction
Similar success in atomic property prediction has been limited due to the challenges of training effective models across multiple chemical domains.
