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Found 9 papers, 6 papers with code
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.
Spherical Channels for Modeling Atomic Interactions
We propose the Spherical Channel Network (SCN) to model atomic energies and forces.
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.
GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets
This work investigates this question by first developing the GemNet-OC model based on the large Open Catalyst 2020 (OC20) dataset.
Ranked #1 on
Initial Structure to Relaxed Energy (IS2RE)
on OC20
Rotation Invariant Graph Neural Networks using Spin Convolutions
We introduce a novel approach to modeling angular information between sets of neighboring atoms in a graph neural network.
Ranked #3 on
Initial Structure to Relaxed Energy (IS2RE)
on OC20
ForceNet: A Graph Neural Network for Large-Scale Quantum Calculations
By not imposing explicit physical constraints, we can flexibly design expressive models while maintaining their computational efficiency.
ForceNet: A Graph Neural Network for Large-Scale Quantum Chemistry Simulation
We use ForceNet to perform quantum chemistry simulations, where ForceNet is able to achieve 4x higher success rate than existing ML models.
The Open Catalyst 2020 (OC20) Dataset and Community Challenges
Catalyst discovery and optimization is key to solving many societal and energy challenges including solar fuels synthesis, long-term energy storage, and renewable fertilizer production.
An Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy Storage
As we increase our reliance on renewable energy sources such as wind and solar, which produce intermittent power, storage is needed to transfer power from times of peak generation to peak demand.
