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Machine Learning in Computer-Aided Synthesis Planning

Accounts of chemical research, 2018-05, Vol.51 (5), p.1281-1289

2018

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Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

Computer physics communications, 2016-06, Vol.203 (C), p.212-225

2016

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Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction

Journal of chemical information and modeling, 2017-08, Vol.57 (8), p.1757-1772

2017

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A graph-convolutional neural network model for the prediction of chemical reactivity

Chemical science (Cambridge), 2019-01, Vol.10 (2), p.370-377

2019

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Evaluating Scalable Uncertainty Estimation Methods for Deep Learning-Based Molecular Property Prediction

Journal of chemical information and modeling, 2020-06, Vol.60 (6), p.2697-2717

2020

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Automated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods

Journal of chemical theory and computation, 2015-09, Vol.11 (9), p.4248-4259

2015

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Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis

Journal of medicinal chemistry, 2020-08, Vol.63 (16), p.8667-8682

2020

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SCScore: Synthetic Complexity Learned from a Reaction Corpus

Journal of chemical information and modeling, 2018-02, Vol.58 (2), p.252-261

2018

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RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

Journal of chemical information and modeling, 2019-06, Vol.59 (6), p.2529-2537

2019

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Reactivity and stability investigation of supported molybdenum oxide catalysts for the hydrodeoxygenation (HDO) of m-cresol

Journal of catalysis, 2015-11, Vol.331, p.86-97

2015

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A robotic platform for flow synthesis of organic compounds informed by AI planning

Science (American Association for the Advancement of Science), 2019-08, Vol.365 (6453)

2019

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Predicting Critical Properties and Acentric Factors of Fluids Using Multitask Machine Learning

Journal of chemical information and modeling, 2023-08, Vol.63 (15), p.4574-4588

2023

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Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation

Journal of chemical information and modeling, 2021-06, Vol.61 (6), p.2686-2696

2021

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Computer-Assisted Retrosynthesis Based on Molecular Similarity

ACS central science, 2017-12, Vol.3 (12), p.1237-1245

2017

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Prediction of Organic Reaction Outcomes Using Machine Learning

ACS central science, 2017-05, Vol.3 (5), p.434-443

2017

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Computational Investigation of Thermochemistry and Kinetics of Steam Methane Reforming on Ni(111) under Realistic Conditions

Journal of physical chemistry. C, 2009-03, Vol.113 (12), p.4898-4908

2009

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Using Machine Learning To Predict Suitable Conditions for Organic Reactions

ACS central science, 2018-11, Vol.4 (11), p.1465-1476

2018

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Experimental and modeling study of the mutual oxidation of N-pentane and nitrogen dioxide at low and high temperatures in a jet stirred reactor

Energy (Oxford), 2018-12, Vol.165, p.727-738

2018

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Kinetic analysis and reaction mechanism for anisole conversion over zirconia-supported molybdenum oxide

Journal of catalysis, 2019-08, Vol.376, p.248-257

2019

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High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions

Scientific data, 2022-07, Vol.9 (1), p.417-12, Article 417

2022

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Comprehensive reaction mechanism for n-butanol pyrolysis and combustion

Combustion and flame, 2011-01, Vol.158 (1), p.16-41

2011

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

Journal of chemical information and modeling, 2022-05, Vol.62 (9), p.2101-2110

2022

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Structural Properties and Reactivity Trends of Molybdenum Oxide Catalysts Supported on Zirconia for the Hydrodeoxygenation of Anisole

ACS sustainable chemistry & engineering, 2017-06, Vol.5 (6), p.5293-5301

2017

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Direct Determination of the Simplest Criegee Intermediate (CH2OO) Self Reaction Rate

The journal of physical chemistry letters, 2014-07, Vol.5 (13), p.2224-2228

2014

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Computed Rate Coefficients and Product Yields for c-C5H5 + CH3 → Products

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-08, Vol.113 (31), p.8871-8882

2009

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Machine Learning in Computer-Aided Synthesis Planning

Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction

A graph-convolutional neural network model for the prediction of chemical reactivity

Evaluating Scalable Uncertainty Estimation Methods for Deep Learning-Based Molecular Property Prediction

Automated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods

Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis

SCScore: Synthetic Complexity Learned from a Reaction Corpus

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

Reactivity and stability investigation of supported molybdenum oxide catalysts for the hydrodeoxygenation (HDO) of m-cresol

A robotic platform for flow synthesis of organic compounds informed by AI planning

Predicting Critical Properties and Acentric Factors of Fluids Using Multitask Machine Learning

Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation

Computer-Assisted Retrosynthesis Based on Molecular Similarity

Prediction of Organic Reaction Outcomes Using Machine Learning

Computational Investigation of Thermochemistry and Kinetics of Steam Methane Reforming on Ni(111) under Realistic Conditions

Using Machine Learning To Predict Suitable Conditions for Organic Reactions

Experimental and modeling study of the mutual oxidation of N-pentane and nitrogen dioxide at low and high temperatures in a jet stirred reactor

Kinetic analysis and reaction mechanism for anisole conversion over zirconia-supported molybdenum oxide

High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions

Comprehensive reaction mechanism for n-butanol pyrolysis and combustion

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

Structural Properties and Reactivity Trends of Molybdenum Oxide Catalysts Supported on Zirconia for the Hydrodeoxygenation of Anisole

Direct Determination of the Simplest Criegee Intermediate (CH2OO) Self Reaction Rate

Computed Rate Coefficients and Product Yields for c-C5H5 + CH3 → Products

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