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Prediction of Major Regio‐, Site‐, and Diastereoisomers in Diels–Alder Reactions by Using Machine‐Learning: The Importance of Physically Meaningful Descriptors

Angewandte Chemie (International ed.), 2019-03, Vol.58 (14), p.4515-4519

International ed. in English, 2019

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Computational planning of the synthesis of complex natural products

Nature (London), 2020-12, Vol.588 (7836), p.83-88

2020

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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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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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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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On-Nanoparticle Gating Units Render an Ordinary Catalyst Substrate- and Site-Selective

Journal of the American Chemical Society, 2021-02, Vol.143 (4), p.1807-1815

2021

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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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Reactivity Patterns of Imidazole, Oxazole, and Thiazole As Reflected by the Polarization Justified Fukui Functions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-02, Vol.117 (7), p.1596-1600

2013

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Prediction of Major Regio‐, Site‐, and Diastereoisomers in Diels–Alder Reactions by Using Machine‐Learning: The Importance of Physically Meaningful Descriptors

Angewandte Chemie, 2019-03, Vol.131 (14), p.4563-4567

2019

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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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Scaffold‐Directed Face Selectivity Machine‐Learned from Vectors of Non‐covalent Interactions

Angewandte Chemie (International ed.), 2021-07, Vol.60 (28), p.15230-15235

International ed. in English, 2021

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Bottom-Up Nonempirical Approach To Reducing Search Space in Enzyme Design Guided by Catalytic Fields

Journal of chemical theory and computation, 2020-05, Vol.16 (5), p.3420-3429

2020

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Active learning guides discovery of a champion four-metal perovskite oxide for oxygen evolution electrocatalysis

Nature materials, 2024-01, Vol.23 (1), p.108-115

2024

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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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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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Computational prediction of complex cationic rearrangement outcomes

Nature (London), 2024-01, Vol.625 (7995), p.508-515J

2024

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Control and Switching of Charge-Selective Catalysis on Nanoparticles by Counterions

ACS catalysis, 2018-08, Vol.8 (8), p.7469-7474

2018

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Catalyst: Curtailing the scalable supply of fentanyl by using chemical AI

Chem, 2024-05, Vol.10 (5), p.1319-1326

2024

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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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Predicting substituent effects on activation energy changes by static catalytic fields

Journal of molecular modeling, 2018-01, Vol.24 (1), p.28-5, Article 28

2018

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Rapid Estimation of Catalytic Efficiency by Cumulative Atomic Multipole Moments: Application to Ketosteroid Isomerase Mutants

Journal of chemical theory and computation, 2017-02, Vol.13 (2), p.945-955

2017

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Scaffold‐Directed Face Selectivity Machine‐Learned from Vectors of Non‐covalent Interactions

Angewandte Chemie, 2021-07, Vol.133 (28), p.15358-15363

2021

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Physical Nature of Fatty Acid Amide Hydrolase Interactions with Its Inhibitors: Testing a Simple Nonempirical Scoring Model

The journal of physical chemistry. B, 2014-12, Vol.118 (51), p.14727-14736

2014

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Robust Predictive Power of the Electrostatic Term at Shortened Intermolecular Distances

The journal of physical chemistry letters, 2012-10, Vol.3 (19), p.2785-2789

2012

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Tracking molecular charge distribution along reaction paths with atomic multipole moments

Structural chemistry, 2016-04, Vol.27 (2), p.429-438

2016

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Prediction of Major Regio‐, Site‐, and Diastereoisomers in Diels–Alder Reactions by Using Machine‐Learning: The Importance of Physically Meaningful Descriptors

Computational planning of the synthesis of complex natural products

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

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

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

On-Nanoparticle Gating Units Render an Ordinary Catalyst Substrate- and Site-Selective

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

Reactivity Patterns of Imidazole, Oxazole, and Thiazole As Reflected by the Polarization Justified Fukui Functions

Prediction of Major Regio‐, Site‐, and Diastereoisomers in Diels–Alder Reactions by Using Machine‐Learning: The Importance of Physically Meaningful Descriptors

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

Scaffold‐Directed Face Selectivity Machine‐Learned from Vectors of Non‐covalent Interactions

Bottom-Up Nonempirical Approach To Reducing Search Space in Enzyme Design Guided by Catalytic Fields

Active learning guides discovery of a champion four-metal perovskite oxide for oxygen evolution electrocatalysis

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

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

Computational prediction of complex cationic rearrangement outcomes

Control and Switching of Charge-Selective Catalysis on Nanoparticles by Counterions

Catalyst: Curtailing the scalable supply of fentanyl by using chemical AI

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

Predicting substituent effects on activation energy changes by static catalytic fields

Rapid Estimation of Catalytic Efficiency by Cumulative Atomic Multipole Moments: Application to Ketosteroid Isomerase Mutants

Scaffold‐Directed Face Selectivity Machine‐Learned from Vectors of Non‐covalent Interactions

Physical Nature of Fatty Acid Amide Hydrolase Interactions with Its Inhibitors: Testing a Simple Nonempirical Scoring Model

Robust Predictive Power of the Electrostatic Term at Shortened Intermolecular Distances

Tracking molecular charge distribution along reaction paths with atomic multipole moments

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