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Theoretical and Computational Chemistry

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Rohit Modee

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Theoretical and Computational Chemistry

DART: Deep Learning Enabled Topological Interaction Model for Energy Prediction of Metal Clusters and its Application in Identifying Unique Low Energy Isomers

Rohit Modee, Sheena Agarwal, Ashwini Verma, Kavita Joshi, U. Deva Priyakumar

Version 1 posted 26 May 2021

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Theoretical and Computational Chemistry

MolOpt: Autonomous Molecular Geometry Optimization using Multi-Agent Reinforcement Learning

Rohit Modee, Sarvesh Mehta, Siddhartha Laghuvarapu, U. Deva Priyakumar

Version 1 posted 24 August 2023

393

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