Rubén Laplaza

EPFL (École Polytechnique Fédérale de Lausanne)

Switzerland

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Articles (25)

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2025

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Collaborators (11)

Friedrich Eisenbrand

Full Professor

École Polytechnique Fédérale de Lausanne

SWITZERLAND

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Sergi Vela

Científic Titular (Associate Professor)

Institut Català d'Investigació Química

SPAIN

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Alexandre Schoepfer

EPFL (École Polytechnique Fédérale de Lausanne)

SWITZERLAND

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Julia Contreras-García

Sorbonne Université

FRANCE

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Javier Pérez-Ramírez

Professor

ETH Zurich

SWITZERLAND

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J. Terence Blaskovits

Max Planck Institute for Polymer Research

GERMANY

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Kjell Jorner

Assistant Professor of Digital Chemistry

ETH Zürich

SWITZERLAND

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Alessandro Genoni

FRANCE

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Nicolai Cramer

Full Professor

École Polytechnique Fédérale de Lausanne

SWITZERLAND

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Andreas Krause

Full Professor

ETH Zürich

SWITZERLAND

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Ksenia Briling

EPFL (École Polytechnique Fédérale de Lausanne)

SWITZERLAND

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Rubén Laplaza

Research Interests

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Articles (25)

SPOCK Tool for Constructing Empirical Volcano Diagrams from Catalytic Data

Inverse Design of Singlet‐Fission Materials with Uncertainty‐Controlled Genetic Optimization

Inverse Design of Singlet‐Fission Materials with Uncertainty‐Controlled Genetic Optimization

Integer linear programming for unsupervised training set selection in molecular machine learning

Generative design of singlet fission materials leveraging a fragment-oriented database

3DReact: Geometric Deep Learning for Chemical Reactions

Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States

Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions

Reaction-Agnostic Featurization of Bidentate Ligands for Bayesian Ridge Regression of Enantioselectivity

Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO2 Hydrogenation

Data‐Driven Discovery of Organic Electronic Materials Enabled by Hybrid Top‐Down/Bottom‐Up Design

A genetic optimization strategy with generality in asymmetric organocatalysis as a primary target

Automated prediction of ground state spin for transition metal complexes

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

Toward in silico Catalyst Optimization

Genetic Algorithms for the Discovery of Homogeneous Catalysts

Extracting Quantitative Information at Quantum Mechanical Level from Noncovalent Interaction Index Analyses

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

Machine intelligence for chemical reaction space

Machine intelligence for chemical reaction space

cell2mol: encoding chemistry to interpret crystallographic data

Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts

Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts

Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts

Genetic Optimization of Homogeneous Catalysts

Collaborators (11)

Friedrich Eisenbrand

Sergi Vela

Alexandre Schoepfer

Julia Contreras-García

Javier Pérez-Ramírez

J. Terence Blaskovits

Kjell Jorner

Alessandro Genoni

Nicolai Cramer

Andreas Krause

Ksenia Briling

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