Search Results for author: Muhammed Shuaibi

Found 8 papers, 4 papers with code

How Do Graph Networks Generalize to Large and Diverse Molecular Systems?

1 code implementation6 Apr 2022 Johannes Gasteiger, Muhammed Shuaibi, Anuroop Sriram, Stephan Günnemann, Zachary Ulissi, C. Lawrence Zitnick, Abhishek Das

Based on this analysis, we identify a smaller dataset that correlates well with the full OC20 dataset, and propose the GemNet-OC model, which outperforms the previous state-of-the-art on OC20 by 16%, while reducing training time by a factor of 10.

Initial Structure to Relaxed Energy (IS2RE)

ForceNet: A Graph Neural Network for Large-Scale Quantum Calculations

no code implementations2 Mar 2021 Weihua Hu, Muhammed Shuaibi, Abhishek Das, Siddharth Goyal, Anuroop Sriram, Jure Leskovec, Devi Parikh, C. Lawrence Zitnick

By not imposing explicit physical constraints, we can flexibly design expressive models while maintaining their computational efficiency.

Data Augmentation

ForceNet: A Graph Neural Network for Large-Scale Quantum Chemistry Simulation

no code implementations1 Jan 2021 Weihua Hu, Muhammed Shuaibi, Abhishek Das, Siddharth Goyal, Anuroop Sriram, Jure Leskovec, Devi Parikh, Larry Zitnick

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

2 code implementations20 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.

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