Thijs Stuyver

Centre National de la Recherche Scientifique — France

Materials Science · Physical Sciences

30h-index3.0kcitations111works2.32yr avg
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Research Topics

Machine Learning in Materials Science(28), Computational Drug Discovery Methods(24), Molecular Junctions and Nanostructures(24), Advanced Chemical Physics Studies(10), Electrochemical Analysis and Applications(9)

Publications111 total

Predictive Modelling Enables Exploration of the Anticancer Potential of Ruthenium(II) Polypyridyl Complexes
2026Open Access
Predictive Modelling Enables Exploration of the Anticancer Potential of Ruthenium(II) Polypyridyl Complexes
2026Open Access
Leveraging Hidden-Space Representations Effectively in Bayesian Optimization for Experiment Design through Dimension-Aware Hyperpriors
2026Open Access
REACTION ENUMERATION BASED ON NBO-INFORMED MOLECULE GRAPHS
2026Open Access
Leveraging Hidden-Space Representations Effectively in Bayesian Optimization for Experiment Design through Dimension-Aware Hyperpriors
2026Open Access
Several datasets for generation of a library and UMAP analyses.
Figshare·2026Open Access
Several datasets for generation of a library and UMAP analyses.
Figshare·2026Open Access
Revisiting the Maximum Hardness Principle: A Quantitative Analysis on Reaction Datasets
2025Open Access
Author response for "Screening Diels-Alder reaction space to identify candidate reactions for self-healing polymer applications"
2025
Author response for "Screening Diels-Alder reaction space to identify candidate reactions for self-healing polymer applications"
2025
Combining Component Screening, Machine Learning and Molecular Engineering for the Design of High-Performance Perovskite Solar Cells
SPIRE - Sciences Po Institutional REpository·2025
CYCLO70: A New Challenging Pericyclic Benchmarking Set for Kinetics and Thermochemistry Evaluation
Journal of Chemical Theory and Computation·2025· 1 cited
Construction of Training Datasets for Chemical Reactivity Prediction Through Computational Means
2025
What Can be Learned From the Electrostatic Environments Within Nitrogenase Enzymes?
Chemistry - A European Journal·2025Open Access
Harnessing Surrogate Models for Data-efficient Predictive Chemistry: Descriptors vs. Learned Hidden Representations
2025Open Access
CYCLO70: A New Challenging Pericyclic Benchmarking Set for Kinetics and Thermochemistry Evaluation
2025Open Access
CYCLO70: A New Challenging Pericyclic Benchmarking Set for Kinetics and Thermochemistry Evaluation
2025Open Access
Screening Diels-Alder reaction space to identify candidate reactions for self-healing polymer applications
2025· 2 citedOpen Access
What can be learned from the electrostatic environments within nitrogenase enzymes?
2025Open Access
What can be learned from the electrostatic environments within nitrogenase enzymes?
2025Open Access
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Frequent Co-authors

Sason Shaik(20), Frank De Proft(17), Paul Geerlings(16), Stijn Fias(10), David Danovich(7), Connor W. Coley(7), Yuta Tsuji(5), Mercedes Alonso(5), Roald Hoffmann(4), Kshatresh Dutta Dubey(4), Tao Zeng(3), Jyothish Joy(3), Dibyendu Mallick(3), Bo Chen(2), Rajeev Ramanan(2), Suman Gunasekaran(2), Latha Venkataraman(2), Javier Emilio Alfonso Ramos(2), Rebecca M. Neeser(2), Zhanfeng Wang(1)