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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

1,386

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Theoretical and Computational Chemistry

Working Paper

Transition between [R]- and [S]-Stereoisomers without Bond Breaking

Shampa Raghunathan, Komal Yadav, V. C. Rojisha, Tanashree Jaganade, V. Prathyusha, Swetha Bikkina, Upakarasamy Lourderaj, U. Deva Priyakumar

Version 2 posted 01 June 2020

879

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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

270

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Theoretical and Computational Chemistry

Working Paper

PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications

U. Deva Priyakumar, Divya B Korlepara, Vasavi C.S., Rakesh Srivastava, Pradeep Kumar Pal, Saalim H. Raza, Vishal Kumar, Shivam Pandit, Aathira G. Nair, Sanjana Pandey, Shubham Sharma, Shruti Jeurkar, Kavita Thakran, Reena Jaglan, Shivangi Verma, Indhu Ramachandran, Prathit Chatterjee, Divya Nayar

Version 1 posted 07 August 2023

474

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Biological and Medicinal Chemistry

Working Paper

SCONES: Self-Consistent Neural Network for Protein Stability Prediction Upon Mutation

Yashas Samaga B L, Shampa Raghunathan, U. Deva Priyakumar

Version 1 posted 04 June 2021

759

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1

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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

1,251

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Theoretical and Computational Chemistry

Working Paper

Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations

Punyaslok Pattnaik, Shampa Raghunathan, Tarun Kalluri, Prabhakar Bhimalapuram, C. V. Jawahar, U. Deva Priyakumar

Version 1 posted 08 May 2020

1,137

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Theoretical and Computational Chemistry

Working Paper

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

387

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1

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Theoretical and Computational Chemistry

Working Paper

Deep Learning Enabled Inorganic Material Generator

Yashaswi Pathak, Karandeep Singh Juneja, Girish Varma, Masahiro Ehara, U. Deva Priyakumar

Version 1 posted 18 May 2020

1,782

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Theoretical and Computational Chemistry

Working Paper

LigGPT: Molecular Generation using a Transformer-Decoder Model

Viraj Bagal, Rishal Aggarwal, P. K. Vinod, U. Deva Priyakumar

Version 1 posted 11 May 2021

3,731

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5

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19 results in Deva Priyakumar in Authors: Deva Priyakumar

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

Transition between [R]- and [S]-Stereoisomers without Bond Breaking

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

PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications

SCONES: Self-Consistent Neural Network for Protein Stability Prediction Upon Mutation

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

Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations

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

Deep Learning Enabled Inorganic Material Generator

LigGPT: Molecular Generation using a Transformer-Decoder Model

19 results in Authors: Deva Priyakumar