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3 results in Keywords: Delta learning

Organic Chemistry

3D Computer Vision Models Predict DFT-Level HOMO-LUMO Gap Energies from Force-Field-Optimized Geometries

Michael R. Maser, Sarah E. Reisman

Version 1 posted 12 July 2021

1,014

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Physical Chemistry

Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions

Leif Jacobson, James Stevenson, Farhad Ramezanghorbani, Delaram Ghoreishi, Karl Leswing, Ed Harder, Robert Abel

Version 3 posted 21 February 2022

1,839

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Theoretical and Computational Chemistry

Enhancing Activation Energy Predictions under Data Constraints Using Graph Neural Networks

Han-Chung Chang, Ming-Hsuan Tsai, Yi-Pei Li

Version 2 posted 13 December 2024

194

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