Computational catalysis is playing an increasingly significant role in the design of catalysts across a wide range of applications.
We propose the Spherical Channel Network (SCN) to model atomic energies and forces.
2 code implementations • 17 Jun 2022 • Richard Tran, Janice Lan, Muhammed Shuaibi, Brandon M. Wood, Siddharth Goyal, Abhishek Das, Javier Heras-Domingo, Adeesh Kolluru, Ammar Rizvi, Nima Shoghi, Anuroop Sriram, Felix Therrien, Jehad Abed, Oleksandr Voznyy, Edward H. Sargent, Zachary Ulissi, C. Lawrence Zitnick
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.
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
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
By not imposing explicit physical constraints, we can flexibly design expressive models while maintaining their computational efficiency.
We use ForceNet to perform quantum chemistry simulations, where ForceNet is able to achieve 4x higher success rate than existing ML models.
5 code implementations • 20 Oct 2020 • Lowik Chanussot, Abhishek Das, Siddharth Goyal, Thibaut Lavril, Muhammed Shuaibi, Morgane Riviere, Kevin Tran, Javier Heras-Domingo, Caleb Ho, Weihua Hu, Aini Palizhati, Anuroop Sriram, Brandon Wood, Junwoong Yoon, Devi Parikh, C. Lawrence Zitnick, Zachary Ulissi
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.
no code implementations • 14 Oct 2020 • C. Lawrence Zitnick, Lowik Chanussot, Abhishek Das, Siddharth Goyal, Javier Heras-Domingo, Caleb Ho, Weihua Hu, Thibaut Lavril, Aini Palizhati, Morgane Riviere, Muhammed Shuaibi, Anuroop Sriram, Kevin Tran, Brandon Wood, Junwoong Yoon, Devi Parikh, Zachary Ulissi
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.