Rohit Modee

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Publications (5)

• MolOpt: Autonomous Molecular Geometry Optimization using Multi-Agent Reinforcement Learning
  Journal of Physical Chemistry B 2023 DOI: 10.26434/chemrxiv-2023-1hv4w
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• MeGen - generation of gallium metal clusters using reinforcement learning
  Machine Learning: Science and Technology 2023 DOI: 10.1088/2632-2153/acdc03
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• PLAS-5k: Dataset of Protein-Ligand Affinities from Molecular Dynamics for Machine Learning Applications
  Scientific Data 2022 DOI: 10.1038/s41597-022-01631-9
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• Benchmark study on deep neural network potentials for small organic molecules
  Journal of Computational Chemistry 2022 DOI: 10.1002/jcc.26790
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• DART: Deep Learning Enabled Topological Interaction Model for Energy Prediction of Metal Clusters and its Application in Identifying Unique Low Energy Isomers
  [Physical Chemistry Chemical Physics] 2021 DOI: 10.1039/D1CP02956H
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