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6 results in Authors: Shree Sowndarya

Organic Chemistry

Working Paper

Real-time Prediction of 1H and 13C Chemical Shifts with DFT accuracy using a 3D Graph Neural Network

Yanfei Guan, Shree Sowndarya SV, Liliana Gallegos, Peter St. John, Robert Paton

Version 1 posted 18 June 2021

722

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Theoretical and Computational Chemistry

Working Paper

A Quantitative Metric for Organic Radical Persistence Using Thermodynamic and Kinetic Features

Shree Sowndarya S. V., Peter St. John, Robert Paton

Version 1 posted 13 May 2021

716

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Theoretical and Computational Chemistry

Working Paper

Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

Shree Sowndarya S. V., Jeffrey Law, Charles Tripp, Dmitry Duplyakin, Erotokritos Skordilis, David Biagioni, Robert Paton, Peter St. John

Version 1 posted 15 December 2021

689

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Theoretical and Computational Chemistry

Working Paper

Expansion of Bond Dissociation Prediction with Machine Learning to Medicinally and Environmentally Relevant Chemical Space

Shree Sowndarya Santhanalakkshmi Vejaykummar, Yeonjoon Kim, Seonah Kim, Peter St. John, Robert Paton

Version 1 posted 25 August 2023

291

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Theoretical and Computational Chemistry

Working Paper

AQME: Automated Quantum Mechanical Environments for Researchers and Educators

Juan V. Alegre-Requena, Shree Sowndarya, Turki Alturaifi, Raúl Pérez-Soto, Robert Paton

Version 1 posted 25 October 2022

688

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Citations

Organic Chemistry

Working Paper

Rapid Prediction of Conformationally-Dependent DFT-Level Descriptors using Graph Neural Networks for Carboxylic Acids and Alkyl Amines

Brittany Haas, Melissa Hardy, Shree Sowndarya S. V., Keir Adams, Connor Coley, Robert Paton, Matthew Sigman

Version 1 posted 23 February 2024

863

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6 results in Shree Sowndarya in Authors: Shree Sowndarya

Real-time Prediction of 1H and 13C Chemical Shifts with DFT accuracy using a 3D Graph Neural Network

A Quantitative Metric for Organic Radical Persistence Using Thermodynamic and Kinetic Features

Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

Expansion of Bond Dissociation Prediction with Machine Learning to Medicinally and Environmentally Relevant Chemical Space

AQME: Automated Quantum Mechanical Environments for Researchers and Educators

Rapid Prediction of Conformationally-Dependent DFT-Level Descriptors using Graph Neural Networks for Carboxylic Acids and Alkyl Amines

6 results in Authors: Shree Sowndarya