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  • title: Regularized Molecular Conformation Fields
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            Regularized Molecular Conformation Fields
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            Regularized Molecular Conformation Fields

            Dec 6, 2022

            Speakers

            LW

            Lihao Wang

            Sprecher:in · 0 Follower:innen

            YZ

            Yi Zhou

            Sprecher:in · 0 Follower:innen

            YW

            Yiqun Wang

            Sprecher:in · 0 Follower:innen

            About

            Predicting energetically favorable 3-dimensional conformations of organic molecules frommolecular graph plays a fundamental role in computer-aided drug discovery research.However, effectively exploring the high-dimensional conformation space to identify (meta) stable conformers is anything but trivial.In this work, we introduce RMCF, a novel framework to generate a diverse set of low-energy molecular conformations through samplingfrom a regularized molecular conformation field.We develop a data-…

            Organizer

            N2
            N2

            NeurIPS 2022

            Konto · 962 Follower:innen

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