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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Siddhartha Laghuvarapu

5 results in Authors: Siddhartha Laghuvarapu

Theoretical and Computational Chemistry

BAND NN: A Deep Learning Framework For Energy Prediction and Geometry Optimization of Organic Small Molecules

Siddhartha Laghuvarapu, Yashaswi Pathak, U. Deva Priyakumar

1,189

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Theoretical and Computational Chemistry

MoleGuLAR: Molecule Generation using Reinforcement Learning with Alternating Rewards

Manan Goel, Shampa Raghunathan, Siddhartha Laghuvarapu, U. Deva Priyakumar

886

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Theoretical and Computational Chemistry

MEMES: Machine learning framework for Enhanced MolEcular Screening

Sarvesh Mehta, Siddhartha Laghuvarapu, Yashaswi Pathak, Aaftaab Sethi, Mallika Alvala, U. Deva Priyakumar

802

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Theoretical and Computational Chemistry

Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules

Yashaswi Pathak, Siddhartha Laghuvarapu, Sarvesh Mehta, U. Deva Priyakumar

1,352

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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

95

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