Search

13 results in Authors: U. Deva Priyakumar

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

246

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

LigGPT: Molecular Generation using a Transformer-Decoder Model

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

1,470

Downloads

Citations

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

643

Downloads

Theoretical and Computational Chemistry

Working Paper

MoleGuLAR: Molecule Generation using Reinforcement Learning with Alternating Rewards

Manan Goel, Shampa Raghunathan, Siddhartha Laghuvarapu, U. Deva Priyakumar

630

Downloads

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

1,133

Downloads

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

771

Downloads

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

462

Downloads

Citations

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

1,289

Downloads

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

271

Downloads

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

1,301

Downloads

Search

Refine Search

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

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

LigGPT: Molecular Generation using a Transformer-Decoder Model

View abstract keyboard_arrow_down

MEMES: Machine learning framework for Enhanced MolEcular Screening

View abstract keyboard_arrow_down

MoleGuLAR: Molecule Generation using Reinforcement Learning with Alternating Rewards

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

Spectra to Structure: Deep Reinforcement Learning for Molecular Inverse Problem

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

13 results in Authors: U. Deva Priyakumar