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6 results in Authors: Siddhartha Laghuvarapu

Theoretical and Computational Chemistry

Working Paper

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

206

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Theoretical and Computational Chemistry

Working Paper

DeepSPInN - Deep reinforcement learning for molecular Structure Prediction from Infrared and 13C NMR spectra

Sriram Devata, Bhuvanesh Sridharan, Sarvesh Mehta, Yashaswi Pathak, Siddhartha Laghuvarapu, Girish Varma, Deva Priyakumar

Version 2 posted 17 January 2024

396

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Theoretical and Computational Chemistry

Working Paper

MEMES: Machine learning framework for Enhanced MolEcular Screening

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

Version 2 posted 15 July 2021

883

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Theoretical and Computational Chemistry

Working Paper

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

Siddhartha Laghuvarapu, Yashaswi Pathak, U. Deva Priyakumar

Version 1 posted 06 September 2019

1,217

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Theoretical and Computational Chemistry

Working Paper

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

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

Version 2 posted 10 December 2019

1,367

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Theoretical and Computational Chemistry

Working Paper

MoleGuLAR: Molecule Generation using Reinforcement Learning with Alternating Rewards

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

Version 1 posted 27 July 2021

1,025

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6 results in Siddhartha Laghuvarapu in Authors: Siddhartha Laghuvarapu

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

DeepSPInN - Deep reinforcement learning for molecular Structure Prediction from Infrared and 13C NMR spectra

MEMES: Machine learning framework for Enhanced MolEcular Screening

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

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

MoleGuLAR: Molecule Generation using Reinforcement Learning with Alternating Rewards

6 results in Authors: Siddhartha Laghuvarapu