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TS-tools: Rapid and automated localization of transition states based on a textual reaction SMILES input

Journal of computational chemistry, 2024-10, Vol.45 (27), p.2308-2317

Stuyver, Thijs

2024

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Artificial intelligence-based digital pathology for the detection and quantification of soil-transmitted helminths eggs

PLoS neglected tropical diseases, 2024-09, Vol.18 (9), p.e0012492

2024

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Differentiation of chloromethcathinone (CMC) isomers: The new kid on the block after methylmethcathinone (MMC) control in the Netherlands

Forensic chemistry, 2024-09, Vol.40, p.100599, Article 100599

2024

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Developing biomarker assays to accelerate tuberculosis drug development: defining target product profiles

The Lancet. Microbe, 2024-09, Vol.5 (9), p.100869, Article 100869

2024

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Combining component screening, machine learning and molecular engineering for the design of high-performance inverted perovskite solar cells

Energy & environmental science, 2024-07, Vol.17 (15), p.5532-5541

2024

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Data-Efficient, Chemistry-Aware Machine Learning Predictions of Diels–Alder Reaction Outcomes

Journal of the American Chemical Society, 2024-06, Vol.146 (23), p.16052-16061

2024

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Repurposing quantum chemical descriptor datasets for on-the-fly generation of informative reaction representations: application to hydrogen atom transfer reactions

Digital discovery, 2024-05, Vol.3 (5), p.919-931

2024

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Designed Local Electric FieldsPromising Tools for Enzyme Engineering

JACS Au, 2023-12, Vol.3 (12), p.3259-3269

2023

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Comment on ‘Physics-based representations for machine learning properties of chemical reactions’

Machine learning: science and technology, 2023-12, Vol.4 (4), p.48001

2023

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Combining Molecular Quantum Mechanical Modeling and Machine Learning for Accelerated Reaction Screening and Discovery

Chemistry : a European journal, 2023-10, Vol.29 (60), p.e202301957-e202301957

2023

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Combining Molecular Modeling and Machine Learning for Accelerated Reaction Screening and Discovery

Chemistry : a European journal, 2023-08, p.e202301957

2023

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QMugs 1.1: Quantum mechanical properties of organic compounds commonly encountered in reactivity datasets

Chemical Data Collections, 2023-08, Vol.46, p.101040, Article 101040

2023

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Voltage-driven control of single-molecule keto-enol equilibrium in a two-terminal junction system

Nature communications, 2023-06, Vol.14 (1), p.3657-3657, Article 3657

2023

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Machine Learning‐Guided Computational Screening of New Candidate Reactions with High Bioorthogonal Click Potential

Chemistry : a European journal, 2023-05, Vol.29 (28), p.e202300387-n/a

2023

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Reaction profiles for quantum chemistry-computed [3 + 2] cycloaddition reactions

Scientific data, 2023-02, Vol.10 (1), p.66-66, Article 66

2023

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Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery

Chemical science (Cambridge), 2023-01, Vol.14 (2), p.226-244

2023

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Balancing AI Tools with Traditional Chemists’ Expertise in Education

ChemViews, 2023

2023

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Electrophilic aromatic substitution: from isolated reactant approaches to chemical reactivity in solvent

Chemical Reactivity, 2023

2023

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The development of an artificial intelligence-based digital pathology for neglected tropical diseases: A platform specific analysis of the World Health Organization diagnostic target product profile for soil-transmitted helminthiasis

Frontiers in tropical diseases, 2022-12, Vol.3

2022

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Local Electric Fields: From Enzyme Catalysis to Synthetic Catalyst Design

The journal of physical chemistry. B, 2022-12, Vol.126 (49), p.10285-10294

2022

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Affordable artificial intelligence-based digital pathology for neglected tropical diseases: A proof-of-concept for the detection of soil-transmitted helminths and Schistosoma mansoni eggs in Kato-Katz stool thick smears

PLoS neglected tropical diseases, 2022-06, Vol.16 (6), p.e0010500-e0010500

2022

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Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability

The Journal of chemical physics, 2022-02, Vol.156 (8), p.084104-084104

2022

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Can the Philicity of Radicals Be Influenced by Oriented External Electric Fields?

Organic letters, 2022-01, Vol.24 (1), p.1-5

2022

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Bridging Conceptual Density Functional and Valence Bond Theories

Conceptual Density Functional Theory, 2022, p.391-415

2022

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Whole blood transcriptome analysis in onchocerciasis

Current research in parasitology & vector-borne diseases, 2022-01, Vol.2, p.100100-100100, Article 100100

2022

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TS-tools: Rapid and automated localization of transition states based on a textual reaction SMILES input

Artificial intelligence-based digital pathology for the detection and quantification of soil-transmitted helminths eggs

Differentiation of chloromethcathinone (CMC) isomers: The new kid on the block after methylmethcathinone (MMC) control in the Netherlands

Developing biomarker assays to accelerate tuberculosis drug development: defining target product profiles

Combining component screening, machine learning and molecular engineering for the design of high-performance inverted perovskite solar cells

Data-Efficient, Chemistry-Aware Machine Learning Predictions of Diels–Alder Reaction Outcomes

Repurposing quantum chemical descriptor datasets for on-the-fly generation of informative reaction representations: application to hydrogen atom transfer reactions

Designed Local Electric FieldsPromising Tools for Enzyme Engineering

Comment on ‘Physics-based representations for machine learning properties of chemical reactions’

Combining Molecular Quantum Mechanical Modeling and Machine Learning for Accelerated Reaction Screening and Discovery

Combining Molecular Modeling and Machine Learning for Accelerated Reaction Screening and Discovery

QMugs 1.1: Quantum mechanical properties of organic compounds commonly encountered in reactivity datasets

Voltage-driven control of single-molecule keto-enol equilibrium in a two-terminal junction system

Machine Learning‐Guided Computational Screening of New Candidate Reactions with High Bioorthogonal Click Potential

Reaction profiles for quantum chemistry-computed [3 + 2] cycloaddition reactions

Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery

Balancing AI Tools with Traditional Chemists’ Expertise in Education

Electrophilic aromatic substitution: from isolated reactant approaches to chemical reactivity in solvent

The development of an artificial intelligence-based digital pathology for neglected tropical diseases: A platform specific analysis of the World Health Organization diagnostic target product profile for soil-transmitted helminthiasis

Local Electric Fields: From Enzyme Catalysis to Synthetic Catalyst Design

Affordable artificial intelligence-based digital pathology for neglected tropical diseases: A proof-of-concept for the detection of soil-transmitted helminths and Schistosoma mansoni eggs in Kato-Katz stool thick smears

Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability

Can the Philicity of Radicals Be Influenced by Oriented External Electric Fields?

Bridging Conceptual Density Functional and Valence Bond Theories

Whole blood transcriptome analysis in onchocerciasis

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