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Works (10)

Accurately Predicting Barrier Heights for Radical Reactions in Solution Using Deep Graph Networks

The Journal of Physical Chemistry A
2024-10-03 | Journal article
Contributors: Kevin A. Spiekermann; Xiaorui Dong; Angiras Menon; William H. Green; Mark Pfeifle; Frederik Sandfort; Oliver Welz; Maike Bergeler
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When Do Quantum Mechanical Descriptors Help Graph Neural Networks to Predict Chemical Properties?

Journal of the American Chemical Society
2024-08-21 | Journal article
Contributors: Shih-Cheng Li; Haoyang Wu; Angiras Menon; Kevin A. Spiekermann; Yi-Pei Li; William H. Green
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When Do Quantum Mechanical Descriptors Help Graph Neural Networks Predict Chemical Properties?

2024-07-01 | Preprint
Contributors: Shih-Cheng Li; Haoyang Wu; Angiras Menon; Kevin Spiekermann; Yi-Pei Li; William Green
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When Do Quantum Mechanical Descriptors Help Graph Neural Networks Predict Chemical Properties?

2024-04-04 | Preprint
Contributors: Shih-Cheng Li; Haoyang Wu; Angiras Menon; Kevin Spiekermann; Yi-Pei Li; William Green
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Crossref

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

2024-02-20 | Preprint
Contributors: Shih-Cheng Li; Haoyang Wu; Angiras Menon; Kevin Spiekermann; Yi-Pei Li; William Green
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Crossref

Comment on ‘Physics-based representations for machine learning properties of chemical reactions’

Machine Learning: Science and Technology
2023-12-01 | Journal article
Contributors: Kevin A Spiekermann; Thijs Stuyver; Lagnajit Pattanaik; William H Green
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ConfSolv: Prediction of Solute Conformer-Free Energies across a Range of Solvents

The Journal of Physical Chemistry B
2023-11-30 | Journal article
Contributors: Lagnajit Pattanaik; Angiras Menon; Volker Settels; Kevin A. Spiekermann; Zipei Tan; Florence H. Vermeire; Frederik Sandfort; Philipp Eiden; William H. Green
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Machine Learning Validation via Rational Dataset Sampling with astartes

Journal of Open Source Software
2023-11-05 | Journal article
Contributors: Jackson W. Burns; Kevin A. Spiekermann; Himaghna Bhattacharjee; Dionisios G. Vlachos; William H. Green
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High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions

Scientific Data
2022-07-18 | Journal article
Contributors: Kevin Spiekermann; Lagnajit Pattanaik; William H. Green
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Crossref

Fast Predictions of Reaction Barrier Heights: Toward Coupled-Cluster Accuracy

The Journal of Physical Chemistry A
2022-06-30 | Journal article
Contributors: Kevin A. Spiekermann; Lagnajit Pattanaik; William H. Green
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Crossref