Search Results for author:
Found 9 papers, 7 papers with code
Fine-Tuned Language Models Generate Stable Inorganic Materials as Text
We propose fine-tuning large language models for generation of stable materials.
The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture
We also trained state-of-the-art ML models on this dataset to approximate calculations at the DFT level.
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.
FINETUNA: Fine-tuning Accelerated Molecular Simulations
Finally, we demonstrate a technique for leveraging the interactive functionality built in to VASP to efficiently compute single point calculations within our online active learning framework without the significant startup costs.
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
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.
