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  • title: StriderNet: A Graph Reinforcement Learning Approach to Optimize Atomic Structures on Rough Energy Landscapes
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            StriderNet: A Graph Reinforcement Learning Approach to Optimize Atomic Structures on Rough Energy Landscapes
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            StriderNet: A Graph Reinforcement Learning Approach to Optimize Atomic Structures on Rough Energy Landscapes

            Jul 24, 2023

            Speakers

            VB

            Vaibhav Bihani

            Speaker · 0 followers

            SM

            Sahil Manchanda

            Speaker · 0 followers

            SS

            Srikanth Sastry

            Speaker · 0 followers

            About

            Optimization of atomic structures presents a challenging problem, due to their highly rough and non-convex energy landscape, with wide applications in the fields of drug design, materials discovery, and mechanics. Here, we present a graph reinforcement learning approach, StriderNet, that learns a policy to displace the atoms towards low energy configurations. We evaluate the performance of StriderNet on three complex atomic systems, namely, binary Lennard-Jones particles, calcium silicate hydra…

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            ICML 2023

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