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Rapid and Accurate Prediction of pK a Values of C–H Acids Using Graph Convolutional Neural Networks

Journal of the American Chemical Society, 2019-10, Vol.141 (43), p.17142-17149

2019

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Synthetic connectivity, emergence, and self-regeneration in the network of prebiotic chemistry

Science (American Association for the Advancement of Science), 2020-09, Vol.369 (6511)

2020

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Computer-generated "synthetic contingency" plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir

Chemical science (Cambridge), 2020-07, Vol.11 (26), p.6736-6744

2020

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Rapid and Accurate Prediction of pKa Values of C-H Acids Using Graph Convolutional Neural Networks

Journal of the American Chemical Society, 2019-10, Vol.141 (43), p.17142-17149

2019

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s-Block metallabenzene: aromaticity and hydrogen adsorption

Journal of molecular modeling, 2015-02, Vol.21 (2), p.28-28, Article 28

2015

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Machine Learning May Sometimes Simply Capture Literature Popularity Trends: A Case Study of Heterocyclic Suzuki–Miyaura Coupling

Journal of the American Chemical Society, 2022-03, Vol.144 (11), p.4819-4827

2022

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Propagation of Oscillating Chemical Signals through Reaction Networks

Angewandte Chemie International Edition, 2019-03, Vol.58 (14), p.4520-4525

International ed. in English, 2019

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Effect of chiral ionic liquids on palladium-catalyzed Heck arylation of 2,3-dihydrofuran

Applied catalysis. A, General, 2011-12, Vol.409, p.148-155

2011

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Computational synthesis design for controlled degradation and revalorization

Nature Synthesis, 2024-05, Vol.3 (5), p.643-654

2024

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Rheological and textural properties of microemulsion-based polymer gels with indomethacin

Drug development and industrial pharmacy, 2016-06, Vol.42 (6), p.854-861

2016

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Closed-loop optimization of general reaction conditions for heteroaryl Suzuki-Miyaura coupling

Science (American Association for the Advancement of Science), 2022-10, Vol.378 (6618), p.399-405

2022

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The theoretical studies of interactions of the OH−(H2O)n clusters evolution toward the hydroxide anion hydration

International journal of quantum chemistry, 2012-09, Vol.112 (18), p.3046-3051

2012

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Computer-designed repurposing of chemical wastes into drugs

Nature (London), 2022-04, Vol.604 (7907), p.668-676

2022

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Machine Learning Algorithm Guides Catalyst Choices for Magnesium‐Catalyzed Asymmetric Reactions

Angewandte Chemie International Edition, 2024-09, Vol.63 (37), p.e202318487-n/a

International ed. in English, 2024

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Delocalized, asynchronous, closed-loop discovery of organic laser emitters

Science (American Association for the Advancement of Science), 2024-05, Vol.384 (6697), p.eadk9227-eadk9227

2024

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Rapid and Accurate Prediction of p K a Values of C-H Acids Using Graph Convolutional Neural Networks

Journal of the American Chemical Society, 2019-10, Vol.141 (43), p.17142-17149

2019

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Computer-generated “synthetic contingency” plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir† †Electronic supplementary information (ESI) available. See DOI: 10.1039/d0sc01799j

Chemical science (Cambridge), 2020-06, Vol.11 (26), p.6736-6744

2020

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Machine Learning Algorithm Guides Catalyst Choices for Magnesium‐Catalyzed Asymmetric Reactions

Angewandte Chemie, 2024-09, Vol.136 (37), p.n/a

2024

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Emergence of metabolic-like cycles in blockchain-orchestrated reaction networks

Chem, 2024-03, Vol.10 (3), p.952-970

2024

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Structure of the hexagonal NaYF4 phase from first-principles molecular dynamics

RSC advances, 2014, Vol.4 (43), p.22526

2014

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Hydrogen storage by adsorption in porous materials: Is it possible?

Colloids and surfaces. A, Physicochemical and engineering aspects, 2016-05, Vol.496 (10), p.69-76

2016

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Propagation of Oscillating Chemical Signals through Reaction Networks

Angewandte Chemie, 2019-03, Vol.131 (14), p.4568-4573

2019

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Unique Bonding Nature of Carbon-Substituted Be2 Dimer inside the Carbon (sp2) Network

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-07, Vol.118 (30), p.5727-5733

2014

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A computer algorithm to discover iterative sequences of organic reactions

Nature Synthesis, 2022-01, Vol.1 (1), p.49-58

2022

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Rapid and Accurate Prediction of pK a Values of C–H Acids Using Graph Convolutional Neural Networks

Synthetic connectivity, emergence, and self-regeneration in the network of prebiotic chemistry

Efficient Syntheses of Diverse, Medicinally Relevant Targets Planned by Computer and Executed in the Laboratory

Computer-generated "synthetic contingency" plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir

Rapid and Accurate Prediction of pKa Values of C-H Acids Using Graph Convolutional Neural Networks

s-Block metallabenzene: aromaticity and hydrogen adsorption

Machine Learning May Sometimes Simply Capture Literature Popularity Trends: A Case Study of Heterocyclic Suzuki–Miyaura Coupling

Propagation of Oscillating Chemical Signals through Reaction Networks

Effect of chiral ionic liquids on palladium-catalyzed Heck arylation of 2,3-dihydrofuran

Computational synthesis design for controlled degradation and revalorization

Rheological and textural properties of microemulsion-based polymer gels with indomethacin

Closed-loop optimization of general reaction conditions for heteroaryl Suzuki-Miyaura coupling

The theoretical studies of interactions of the OH−(H2O)n clusters evolution toward the hydroxide anion hydration

Computer-designed repurposing of chemical wastes into drugs

Machine Learning Algorithm Guides Catalyst Choices for Magnesium‐Catalyzed Asymmetric Reactions

Delocalized, asynchronous, closed-loop discovery of organic laser emitters

Rapid and Accurate Prediction of p K a Values of C-H Acids Using Graph Convolutional Neural Networks

Computer-generated “synthetic contingency” plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir† †Electronic supplementary information (ESI) available. See DOI: 10.1039/d0sc01799j

Machine Learning Algorithm Guides Catalyst Choices for Magnesium‐Catalyzed Asymmetric Reactions

Emergence of metabolic-like cycles in blockchain-orchestrated reaction networks

Structure of the hexagonal NaYF4 phase from first-principles molecular dynamics

Hydrogen storage by adsorption in porous materials: Is it possible?

Propagation of Oscillating Chemical Signals through Reaction Networks

Unique Bonding Nature of Carbon-Substituted Be2 Dimer inside the Carbon (sp2) Network

A computer algorithm to discover iterative sequences of organic reactions

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