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13 results in Authors: U. Deva Priyakumar

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

994

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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

281

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Citations

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

317

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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

424

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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

1,323

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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

789

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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

722

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Theoretical and Computational Chemistry

Working Paper

DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural Networks

Rishal Aggarwal, Akash Gupta, Vineeth Chelur, C. V. Jawahar, U. Deva Priyakumar

1,517

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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

533

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Citations

Theoretical and Computational Chemistry

Working Paper

Deep Learning Enabled Inorganic Material Generator

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

1,276

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

Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations

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

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Spectra to Structure: Deep Reinforcement Learning for Molecular Inverse Problem

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BiRDS - Binding Residue Detection from Protein Sequences using Deep ResNets

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

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

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MoleGuLAR: Molecule Generation using Reinforcement Learning with Alternating Rewards

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DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural Networks

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

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Deep Learning Enabled Inorganic Material Generator

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13 results in Authors: U. Deva Priyakumar