GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets - researchr publication

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Johannes Gasteiger, Muhammed Shuaibi, Anuroop Sriram, Stephan Günnemann, Zachary W. Ulissi, C. Lawrence Zitnick, Abhishek Das. GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets. Trans. Mach. Learn. Res., 2022, 2022. [doi]

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