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Theoretical and Computational Chemistry

Working Paper

EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates

Esther Heid, Samuel Goldman, Karthik Sankaranarayanan, Connor W. Coley, Christoph Flamm, William H. Green

369

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Theoretical and Computational Chemistry

Working Paper

EnzymeMap: Curation, validation and data-driven prediction of enzymatic reactions

Esther Heid, Daniel Probst, William H. Green, Georg K. H. Madsen

705

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Theoretical and Computational Chemistry

Working Paper

Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction

Esther Heid, William H. Green

846

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Theoretical and Computational Chemistry

Working Paper

On the influence of template size, canonicalization and exclusivity for retrosynthesis and reaction prediction applications

Esther Heid, Jiannan Liu, Andrea Aude, William H. Green

254

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Theoretical and Computational Chemistry

Working Paper

Regio-Selectivity Prediction with a Machine-Learned Reaction Representation and On-the-Fly Quantum Mechanical Descriptors

Yanfei Guan, Connor Coley, Haoyang wu, Duminda Ranasinghe, esther heid, Thomas J. Struble, Lagnajit Pattanaik, William H. Green, Klavs F. Jensen

950

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1

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Organic Chemistry

Working Paper

Machine Learning-Guided Discovery of New Electrochemical Reactions

Andrew Zahrt, Yiming Mo, Kakasaheb Y. Nandiwale, Ron Shprints, Esther Heid, Klavs Jensen

640

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Theoretical and Computational Chemistry

Working Paper

On the value of using 3D-shape and electrostatic similarities in deep generative methods

Giovanni Bolcato, Esther Heid, Jonas Boström

2,103

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Physical Chemistry

Working Paper

Solvation of anthraquinone and Tempo redox-active species in acetonitrile using a polarizable force field

Roxanne Berthin, Alessandra Serva, Kyle Reeves, Esther Heid, Christian Schroeder, Mathieu Salanne

329

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Theoretical and Computational Chemistry

Working Paper

Characterizing Uncertainty in Machine Learning for Chemistry

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

744

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Theoretical and Computational Chemistry

Working Paper

Chemprop: A Machine Learning Package for Chemical Property Prediction

Esther Heid, Kevin P. Greenman, Yunsie Chung, Shih-Cheng Li, David E. Graff, Florence H. Vermeire, Haoyang Wu, William H. Green, Charles J. McGill

1,414

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10 results in Esther Heid in Authors: Esther Heid

EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates

EnzymeMap: Curation, validation and data-driven prediction of enzymatic reactions

Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction

On the influence of template size, canonicalization and exclusivity for retrosynthesis and reaction prediction applications

Regio-Selectivity Prediction with a Machine-Learned Reaction Representation and On-the-Fly Quantum Mechanical Descriptors

Machine Learning-Guided Discovery of New Electrochemical Reactions

On the value of using 3D-shape and electrostatic similarities in deep generative methods

Solvation of anthraquinone and Tempo redox-active species in acetonitrile using a polarizable force field

Characterizing Uncertainty in Machine Learning for Chemistry

Chemprop: A Machine Learning Package for Chemical Property Prediction

10 results in Authors: Esther Heid