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16 results in Authors: Deva Priyakumar

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

885

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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

1,368

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Theoretical and Computational Chemistry

Working Paper

Spectra to Structure: Deep Reinforcement Learning for Molecular Inverse Problem

Bhuvanesh Sridharan, Sarvesh Mehta, Yashaswi Pathak, U. Deva Priyakumar

Version 1 posted 16 December 2021

487

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Citations

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

1,218

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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

1,087

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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

1,034

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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

365

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Citations

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

415

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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

1,689

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Theoretical and Computational Chemistry

Working Paper

BiRDS - Binding Residue Detection from Protein Sequences using Deep ResNets

Vineeth Chelur, U. Deva Priyakumar

Version 2 posted 06 December 2021

660

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16 results in Deva Priyakumar in Authors: Deva Priyakumar

MEMES: Machine learning framework for Enhanced MolEcular Screening

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

Spectra to Structure: Deep Reinforcement Learning for Molecular Inverse Problem

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

MoleGuLAR: Molecule Generation using Reinforcement Learning with Alternating Rewards

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

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

Deep Learning Enabled Inorganic Material Generator

BiRDS - Binding Residue Detection from Protein Sequences using Deep ResNets

16 results in Authors: Deva Priyakumar