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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

1,249

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Theoretical and Computational Chemistry

Working Paper

TorRNA - Improved Prediction of Backbone Torsion Angles of RNA by Leveraging Large Language Models

Sriram Devata, Deva Priyakumar U.

Version 1 posted 31 May 2024

257

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Theoretical and Computational Chemistry

Working Paper

Dissecting Errors in Machine Learning for Retrosynthesis: A Granular Metric Framework and Transformer-Based Model for More Informative Predictions

Arihanth Srikar Tadanki, H. Surya Prakash Rao, U. Deva Priyakumar

Version 1 posted 01 July 2024

278

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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

1,923

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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

806

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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

250

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Theoretical and Computational Chemistry

Working Paper

Theoretical Investigation of Catalytic Oxidation of Benzylalcohol by Au, Cu and Au-Cu nanoclusters

PRADEEP KUMAR PAL, U Deva Priyakumar

Version 2 posted 04 July 2025

129

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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

464

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1

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

1,311

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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

4,536

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6

Citations

Refine Search

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

Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations

TorRNA - Improved Prediction of Backbone Torsion Angles of RNA by Leveraging Large Language Models

Dissecting Errors in Machine Learning for Retrosynthesis: A Granular Metric Framework and Transformer-Based Model for More Informative Predictions

Deep Learning Enabled Inorganic Material Generator

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)

Theoretical Investigation of Catalytic Oxidation of Benzylalcohol by Au, Cu and Au-Cu nanoclusters

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

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

LigGPT: Molecular Generation using a Transformer-Decoder Model

20 results in Authors: U. Deva Priyakumar