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13 results in Authors: U. Deva Priyakumar

Theoretical and Computational Chemistry

MEMES: Machine learning framework for Enhanced MolEcular Screening

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

640

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Theoretical and Computational Chemistry

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

214

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Theoretical and Computational Chemistry

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

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

1,228

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Theoretical and Computational Chemistry

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

Siddhartha Laghuvarapu, Yashaswi Pathak, U. Deva Priyakumar

1,085

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Theoretical and Computational Chemistry

Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations

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

937

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Theoretical and Computational Chemistry

Deep Learning Enabled Inorganic Material Generator

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

935

Downloads

Theoretical and Computational Chemistry

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

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

1,102

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Theoretical and Computational Chemistry

LigGPT: Molecular Generation using a Transformer-Decoder Model

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

1,196

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Theoretical and Computational Chemistry

Spectra to Structure: Deep Reinforcement Learning for Molecular Inverse Problem

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

152

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Biological and Medicinal Chemistry

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

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

470

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

MEMES: Machine learning framework for Enhanced MolEcular Screening

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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

View abstract keyboard_arrow_down

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

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

View abstract keyboard_arrow_down

Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations

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Deep Learning Enabled Inorganic Material Generator

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

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LigGPT: Molecular Generation using a Transformer-Decoder Model

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Spectra to Structure: Deep Reinforcement Learning for Molecular Inverse Problem

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

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13 results in Authors: U. Deva Priyakumar