Rubén Laplaza

École Polytechnique Fédérale de Lausanne — Switzerland

Materials Science · Physical Sciences

17h-index1.4kcitations108works5.12yr avg
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Research Topics

Machine Learning in Materials Science(39), Computational Drug Discovery Methods(22), Advanced Chemical Physics Studies(17), Protein Structure and Dynamics(12), Crystallography and molecular interactions(12)

Publications108 total

Inverse design of frustrated Lewis pairs for direct catalytic CO <sub>2</sub> hydrogenation: refining and expanding design rules
Chemical Science·2026Open Access
Benchmarking Physics-inspired Machine Learning Models for Transition Metal Complexes with Diverse Charge and Spin States
2025Open Access
Inverse Design of Frustrated Lewis Pairs for Direct CatalyticCO2 Hydrogenation: Refining and Expanding DesignRules
2025Open Access
Author response for "Generative Design of Singlet Fission Materials Leveraging a Fragment-oriented Database"
2025
Author response for "Generative Design of Singlet Fission Materials Leveraging a Fragment-oriented Database"
2025
Bayesian Optimization Hackathon for Chemistry and Materials
2025· 1 citedOpen Access
SPOCK Tool for Constructing Empirical Volcano Diagrams from Catalytic Data
ACS Catalysis·2025· 2 citedOpen Access
Integer linear programming for unsupervised training set selection in molecular machine learning
Machine Learning Science and Technology·2025Open Access
Generative Design of Singlet Fission Materials by Revisiting the Use of a Fragment-oriented Database
2025Open Access
Enantiospecific Synthesis of Planar Chiral Rhodium and Iridium Cyclopentadienyl Complexes: Enabling Streamlined and Computer-Guided Access to Highly Selective Catalysts for Asymmetric C–H Functionalizations
Journal of the American Chemical Society·2024· 9 citedOpen Access
Assessment of fine-tuned large language models for real-world chemistry and material science applications
Chemical Science·2024· 38 citedOpen Access
Author response for "Assessment of Fine-Tuned Large Language Models for Real-World Chemistry and Material Science Applications"
2024
Integer linear programming for unsupervised training set selection in molecular machine learning
arXiv (Cornell University)·2024Open Access
Inverse Design of Singlet‐Fission Materials with Uncertainty‐Controlled Genetic Optimization
Angewandte Chemie International Edition·2024· 7 citedOpen Access
Inverse Design of Singlet‐Fission Materials with Uncertainty‐Controlled Genetic Optimization
Angewandte Chemie·2024· 4 cited
Inverse Design of Singlet Fission Materials with Uncertainty-Controlled Genetic Optimization
2024Open Access
Assessment of Fine-Tuned Large Language Models for Real-World Chemistry and Material Science Applications
2024· 2 citedOpen Access
3DReact: Geometric Deep Learning for Chemical Reactions
Journal of Chemical Information and Modeling·2024· 11 citedOpen Access
Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States
The Journal of Physical Chemistry Letters·2024· 8 citedOpen Access
Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions
ACS Catalysis·2024· 7 citedOpen Access
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Frequent Co-authors

Clémence Corminbœuf(30), Julia Contreras‐García(15), Matthew D. Wodrich(9), Roberto A. Boto(7), Francesca Peccati(7), Rubén Laplaza(7), Simone Gallarati(6), Puck van Gerwen(6), Chaoyu Quan(5), Alessandra Carbone(5), Jean‐Philip Piquemal(5), Yvon Maday(5), Shubhajit Das(5), Sergi Vela(5), Charlotte Bunne(3), Andreas Krause(3), Víctor Polo(3), Franck Fuster(3), Milagros Medina(3), Julen Munárriz(3)