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Theoretical and Computational Chemistry

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Chemical Property Prediction

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2 results in Keywords: Chemical Property Prediction

Theoretical and Computational Chemistry

Characterizing Uncertainty in Machine Learning for Chemistry

Esther Heid, Charles J. McGill, Florence H. Vermeire, William H. Green

Version 3 posted 17 May 2023

906

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Theoretical and Computational Chemistry

When Do Quantum Mechanical Descriptors Help Graph Neural Networks Predict Chemical Properties?

Shih-Cheng Li, Haoyang Wu, Angiras Menon, Kevin Spiekermann, Yi-Pei Li, William Green

Version 3 posted 01 July 2024

1,378

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