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Importance of Engineered and Learned Molecular Representations in Predicting Organic Reactivity, Selectivity, and Chemical Properties

Accounts of chemical research, 2021-02, Vol.54 (4), p.827-836

2021

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Message-passing neural networks for high-throughput polymer screening

The Journal of chemical physics, 2019-06, Vol.150 (23), p.234111-234111

2019

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Measuring and predicting sooting tendencies of oxygenates, alkanes, alkenes, cycloalkanes, and aromatics on a unified scale

Combustion and flame, 2018-04, Vol.190, p.349-364

2018

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Prediction of Hydroxymethylfurfural Yield in Glucose Conversion through Investigation of Lewis Acid and Organic Solvent Effects

ACS catalysis, 2020-12, Vol.10 (24), p.14707-14721

2020

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A Review and Perspective on Particulate Matter Indices Linking Fuel Composition to Particulate Emissions from Gasoline Engines

SAE International journal of fuels and lubricants, 2022-01, Vol.15 (1), p.3-28, Article 04-15-01-0001

2022

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Property predictions demonstrate that structural diversity can improve the performance of polyoxymethylene ethers as potential bio-based diesel fuels

Fuel (Guildford), 2021-07, Vol.295 (C), p.120509, Article 120509

2021

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Sooting tendencies of co-optima test gasolines and their surrogates

Proceedings of the Combustion Institute, 2019, Vol.37 (1), p.961-968

2019

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Development of a Data-Derived Sooting Index Including Oxygen-Containing Fuel Components

Energy & fuels, 2019-10, Vol.33 (10), p.10290-10296

2019

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A Quantitative Model for the Prediction of Sooting Tendency from Molecular Structure

Energy & fuels, 2017-09, Vol.31 (9), p.9983-9990

2017

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PolyID: Artificial Intelligence for Discovering Performance-Advantaged and Sustainable Polymers

Macromolecules, 2023-11, Vol.56 (21), p.8547-8557

2023

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Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

Nature machine intelligence, 2022-08, Vol.4 (8), p.720-730

2022

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Understanding how chemical structure affects ignition-delay-time ϕ-sensitivity

Combustion and flame, 2021-03, Vol.225, p.377-387

2021

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Towards quantitative prediction of ignition-delay-time sensitivity on fuel-to-air equivalence ratio

Combustion and flame, 2020-04, Vol.214 (C), p.103-115

2020

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Experimental and theoretical insight into the soot tendencies of the methylcyclohexene isomers

Proceedings of the Combustion Institute, 2019-01, Vol.37 (1), p.1083-1090

2019

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Expansion of bond dissociation prediction with machine learning to medicinally and environmentally relevant chemical space

Digital discovery, 2023-12, Vol.2 (6), p.19-191

2023

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Physics-informed graph neural networks for predicting cetane number with systematic data quality analysis

Proceedings of the Combustion Institute, 2023, Vol.39 (4), p.4969-4978

2023

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Effect of the β-hydroxy group on ester reactivity: Combustion kinetics of methyl hexanoate and methyl 3-hydroxyhexanoate

Combustion and flame, 2023-12, Vol.258, p.113071, Article 113071

2023

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Biochemical Production with Purified Cell-Free Systems

Biochemical engineering journal, 2021-02, Vol.166, p.107002, Article 107002

2021

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Investigation of structural effects of aromatic compounds on sooting tendency with mechanistic insight into ethylphenol isomers

Proceedings of the Combustion Institute, 2021, Vol.38 (1), p.1143-1151

2021

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Estimation of the Maximum Theoretical Productivity of Fed-Batch Bioreactors

IFAC-PapersOnLine, 2017, Vol.50 (1), p.9883-9888

2017

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A comparison of computational models for predicting yield sooting index

Proceedings of the Combustion Institute, 2021, Vol.38 (1), p.1385-1393

2021

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Physics-informed graph neural networks for predicting cetane number with systematic data quality analysis

Proceedings of the Combustion Institute, 2022-11, Vol.39 (4)

2022

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A comparison of computational models for predicting yield sooting index

Proceedings of the Combustion Institute, 2020-09, Vol.38 (1)

2020

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Understanding how chemical structure affects ignition-delay-time $\phi$-sensitivity

Combustion and flame, 2020-11, Vol.225

2020

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Biochemical Production with Purified Cell-Free Systems

Biochemical engineering journal, 2018-07, Vol.In press

2018

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Importance of Engineered and Learned Molecular Representations in Predicting Organic Reactivity, Selectivity, and Chemical Properties

Message-passing neural networks for high-throughput polymer screening

Measuring and predicting sooting tendencies of oxygenates, alkanes, alkenes, cycloalkanes, and aromatics on a unified scale

Prediction of Hydroxymethylfurfural Yield in Glucose Conversion through Investigation of Lewis Acid and Organic Solvent Effects

A Review and Perspective on Particulate Matter Indices Linking Fuel Composition to Particulate Emissions from Gasoline Engines

Property predictions demonstrate that structural diversity can improve the performance of polyoxymethylene ethers as potential bio-based diesel fuels

Sooting tendencies of co-optima test gasolines and their surrogates

Development of a Data-Derived Sooting Index Including Oxygen-Containing Fuel Components

A Quantitative Model for the Prediction of Sooting Tendency from Molecular Structure

PolyID: Artificial Intelligence for Discovering Performance-Advantaged and Sustainable Polymers

Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

Understanding how chemical structure affects ignition-delay-time ϕ-sensitivity

Towards quantitative prediction of ignition-delay-time sensitivity on fuel-to-air equivalence ratio

Experimental and theoretical insight into the soot tendencies of the methylcyclohexene isomers

Expansion of bond dissociation prediction with machine learning to medicinally and environmentally relevant chemical space

Physics-informed graph neural networks for predicting cetane number with systematic data quality analysis

Effect of the β-hydroxy group on ester reactivity: Combustion kinetics of methyl hexanoate and methyl 3-hydroxyhexanoate

Biochemical Production with Purified Cell-Free Systems

Investigation of structural effects of aromatic compounds on sooting tendency with mechanistic insight into ethylphenol isomers

Estimation of the Maximum Theoretical Productivity of Fed-Batch Bioreactors

A comparison of computational models for predicting yield sooting index

Physics-informed graph neural networks for predicting cetane number with systematic data quality analysis

A comparison of computational models for predicting yield sooting index

Understanding how chemical structure affects ignition-delay-time $\phi$-sensitivity

Biochemical Production with Purified Cell-Free Systems

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