Spherical Channels for Modeling Atomic Interactions

no code implementations • 29 Jun 2022 • C. Lawrence Zitnick, Abhishek Das, Adeesh Kolluru, Janice Lan, Muhammed Shuaibi, Anuroop Sriram, Zachary Ulissi, Brandon Wood

We propose the Spherical Channel Network (SCN) to model atomic energies and forces.

The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysis

1 code implementation • 17 Jun 2022 • Richard Tran, Janice Lan, Muhammed Shuaibi, Siddharth Goyal, Brandon M. Wood, Abhishek Das, Javier Heras-Domingo, Adeesh Kolluru, Ammar Rizvi, Nima Shoghi, Anuroop Sriram, Zachary Ulissi, C. Lawrence Zitnick

The dataset and baseline models are open sourced, and a public leaderboard will follow to encourage continued community developments on the total energy tasks and data.

BIG-bench Machine Learning Total Energy

Rotation Invariant Graph Neural Networks using Spin Convolutions

1 code implementation • 17 Jun 2021 • Muhammed Shuaibi, Adeesh Kolluru, Abhishek Das, Aditya Grover, Anuroop Sriram, Zachary Ulissi, C. Lawrence Zitnick

We introduce a novel approach to modeling angular information between sets of neighboring atoms in a graph neural network.

Initial Structure to Relaxed Energy (IS2RE)