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Shubham Pandey

3 results in Authors: Shubham Pandey

Theoretical and Computational Chemistry

A Graph Neural Network for Predicting Energy and Stability of Known and Hypothetical Crystal Structures

Shubham Pandey, Jiaxing Qu, Vladan Stevanovic, Peter St. John, Prashun Gorai

Version 1 posted 16 April 2021

949

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2

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Materials Chemistry

Upper-Bound Energy Minimization to Search for Stable Functional Materials with Graph Neural Networks

Jeffrey N. Law, Shubham Pandey, Prashun Gorai, Peter C. St. John

Version 2 posted 26 September 2022

704

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Theoretical and Computational Chemistry

PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications

U. Deva Priyakumar, Divya B Korlepara, Vasavi C.S., Rakesh Srivastava, Pradeep Kumar Pal, Saalim H. Raza, Vishal Kumar, Shivam Pandit, Aathira G. Nair, Sanjana Pandey, Shubham Sharma, Shruti Jeurkar, Kavita Thakran, Reena Jaglan, Shivangi Verma, Indhu Ramachandran, Prathit Chatterjee, Divya Nayar

Version 1 posted 07 August 2023

481

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