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Predicting Solubility Limits of Organic Solutes for a Wide Range of Solvents and Temperatures

Journal of the American Chemical Society, 2022-06, Vol.144 (24), p.10785-10797

2022

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Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy

Journal of chemical information and modeling, 2022-02, Vol.62 (3), p.433-446

2022

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Characterizing Uncertainty in Machine Learning for Chemistry

Journal of chemical information and modeling, 2023-07, Vol.63 (13), p.4012-4029

2023

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Chemprop: A Machine Learning Package for Chemical Property Prediction

Journal of chemical information and modeling, 2024-01, Vol.64 (1), p.9-17

2024

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Experimental and modeling study of the pyrolysis and combustion of dimethoxymethane

Combustion and flame, 2018-04, Vol.190, p.270-283

2018

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Analytics Driving Kinetics: Advanced Mass Spectrometric Characterization of Petroleum Products

Energy & fuels, 2022-01, Vol.36 (1), p.6-59

2022

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ConfSolv: Prediction of Solute Conformer-Free Energies across a Range of Solvents

The journal of physical chemistry. B, 2023-11, Vol.127 (47), p.10151-10170

2023

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Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back

Science (American Association for the Advancement of Science), 2023-12, Vol.382 (6677), p.eadi1407-eadi1407

2023

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Detailed Kinetic Modeling for the Pyrolysis of a Jet A Surrogate

Energy & fuels, 2022-02, Vol.36 (3), p.1304-1315

2022

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Experimental and kinetic modeling study of the pyrolysis and oxidation of diethylamine

Fuel (Guildford), 2020-09, Vol.275, p.117744, Article 117744

2020

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Editorial: Artificial intelligence-assisted design of sustainable processes

Frontiers in chemical engineering, 2024-03, Vol.6

2024

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The thermal decomposition of furfural: molecular chemistry unraveled

Proceedings of the Combustion Institute, 2019-01, Vol.37 (1), p.445-452

2019

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Experimental and kinetic modeling study of the pyrolysis and oxidation of 1,5-hexadiene: The reactivity of allylic radicals and their role in the formation of aromatics

Fuel (Guildford), 2017-11, Vol.208, p.779-790

2017

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Experimental and Kinetic Modeling Study of Cyclohexane Pyrolysis

Energy & fuels, 2018-06, Vol.32 (6), p.7153-7168

2018

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Transfer learning for solvation free energies: From quantum chemistry to experiments

Chemical engineering journal (Lausanne, Switzerland : 1996), 2021-08, Vol.418, p.129307, Article 129307

2021

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Bond additivity corrections for CBS‐QB3 calculated standard enthalpies of formation of H, C, O, N, and S containing species

International journal of chemical kinetics, 2021-03, Vol.53 (3), p.345-355

2021

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An evaluation of the impact of SG1 disproportionation and the addition of styrene in NMP of methyl methacrylate

AIChE journal, 2018-07, Vol.64 (7), p.2545-2559

2018

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Group additive modeling of cyclopentane pyrolysis

Journal of analytical and applied pyrolysis, 2017-11, Vol.128, p.437-450

2017

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Steam cracking of bio-derived normal and branched alkanes: Influence of branching on product distribution and formation of aromatics

Journal of analytical and applied pyrolysis, 2016-11, Vol.122, p.468-478

2016

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QUANTIS: Data quality assessment tool by clustering analysis

International journal of chemical kinetics, 2019-11, Vol.51 (11), p.872-885

2019

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Property prediction of fuel mixtures using pooled graph neural networks

Fuel (Guildford), 2025-02, Vol.381, p.133218, Article 133218

2025

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Keep Your Coding Skills Close and Your Chemistry Textbooks Even Closer

ChemViews, 2023

2023

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Challenges and opportunities of light olefin production via thermal and catalytic pyrolysis of end-of-life polyolefins: Towards full recyclability

Progress in energy and combustion science, 2023-05, Vol.96, p.101046, Article 101046

2023

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Machine Learning for Physicochemical Property Prediction of Complex Hydrocarbon Mixtures

Industrial & engineering chemistry research, 2022-06, Vol.61 (24), p.8581-8594

2022

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Beyond group additivity: Transfer learning for molecular thermochemistry prediction

Chemical engineering journal (Lausanne, Switzerland : 1996), 2023-09, Vol.472, p.144874, Article 144874

2023

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Predicting Solubility Limits of Organic Solutes for a Wide Range of Solvents and Temperatures

Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy

Characterizing Uncertainty in Machine Learning for Chemistry

Chemprop: A Machine Learning Package for Chemical Property Prediction

Experimental and modeling study of the pyrolysis and combustion of dimethoxymethane

Analytics Driving Kinetics: Advanced Mass Spectrometric Characterization of Petroleum Products

ConfSolv: Prediction of Solute Conformer-Free Energies across a Range of Solvents

Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back

Detailed Kinetic Modeling for the Pyrolysis of a Jet A Surrogate

Experimental and kinetic modeling study of the pyrolysis and oxidation of diethylamine

Editorial: Artificial intelligence-assisted design of sustainable processes

The thermal decomposition of furfural: molecular chemistry unraveled

Experimental and kinetic modeling study of the pyrolysis and oxidation of 1,5-hexadiene: The reactivity of allylic radicals and their role in the formation of aromatics

Experimental and Kinetic Modeling Study of Cyclohexane Pyrolysis

Transfer learning for solvation free energies: From quantum chemistry to experiments

Bond additivity corrections for CBS‐QB3 calculated standard enthalpies of formation of H, C, O, N, and S containing species

An evaluation of the impact of SG1 disproportionation and the addition of styrene in NMP of methyl methacrylate

Group additive modeling of cyclopentane pyrolysis

Steam cracking of bio-derived normal and branched alkanes: Influence of branching on product distribution and formation of aromatics

QUANTIS: Data quality assessment tool by clustering analysis

Property prediction of fuel mixtures using pooled graph neural networks

Keep Your Coding Skills Close and Your Chemistry Textbooks Even Closer

Challenges and opportunities of light olefin production via thermal and catalytic pyrolysis of end-of-life polyolefins: Towards full recyclability

Machine Learning for Physicochemical Property Prediction of Complex Hydrocarbon Mixtures

Beyond group additivity: Transfer learning for molecular thermochemistry prediction

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