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  • title: Spherical Channels for Modeling Atomic Interactions
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            Spherical Channels for Modeling Atomic Interactions
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            Spherical Channels for Modeling Atomic Interactions

            Nov 28, 2022

            Speakers

            LZ

            Lawrence Zitnick

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            AD

            Abhishek Das

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            AK

            Adeesh Kolluru

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            About

            Modeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world's most pressing problems, including those related to energy scarcity and climate change. These calculations are traditionally performed using Density Functional Theory, which is computationally very expensive. Machine learning has the potential to dramatically improve the efficiency of these calculations from days or hours to seconds. We propos…

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            NeurIPS 2022

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