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19 results in Authors: Deva Priyakumar U.

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

3,977

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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

1,171

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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

1,269

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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

399

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Citations

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

1,402

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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

892

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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

776

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Citations

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

1,160

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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

721

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Theoretical and Computational Chemistry

Working Paper

Density functional theory investigation of Stability and Reactivity in Au-Cu nanoclusters of type AumCun (m+n=13)

PRADEEP KUMAR PAL, U Deva Priyakumar

Version 1 posted 25 October 2024

126

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19 results in Deva Priyakumar U. in Authors: Deva Priyakumar U.

LigGPT: Molecular Generation using a Transformer-Decoder Model

Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations

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

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

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

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

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

MoleGuLAR: Molecule Generation using Reinforcement Learning with Alternating Rewards

BiRDS - Binding Residue Detection from Protein Sequences using Deep ResNets

Density functional theory investigation of Stability and Reactivity in Au-Cu nanoclusters of type AumCun (m+n=13)

19 results in Authors: Deva Priyakumar U.