Rubén Laplaza Solanas

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

Jérôme Waser, Matthew Wodrich, Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Alexandre Alain Schöpfer

Chiral ligands are important components in asymmetric homogeneous catalysis, but their synthesis and screening can be both time-consuming and resource-intensive. Data-driven approaches, in contrast to screening procedures based on intuition, have the poten ...

Amer Chemical Soc2024

Assessment of fine-tuned large language models for real-world chemistry and material science applications

Berend Smit, Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Sauradeep Majumdar, Beatriz Bueno Mouriño, Kevin Maik Jablonka

The current generation of large language models (LLMs) has limited chemical knowledge. Recently, it has been shown that these LLMs can learn and predict chemical properties through fine-tuning. Using natural language to train machine learning models opens ...

ROYAL SOC CHEMISTRY2024

Automated prediction of ground state spin for transition metal complexes

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Yuri Cho

Exploiting crystallographic data repositories for large-scale quantum chemical computations requires the rapid and accurate extraction of the molecular structure, charge and spin from the crystallographic information file. Here, we develop a general approa ...

2024

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

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Shubhajit Das

Frustrated Lewis pairs (FLPs), featuring reactive combinations of Lewis acids and Lewis bases, have been utilized for myriad metal-free homogeneous catalytic processes. Immobilizing the active Lewis sites to a solid support, especially to porous scaffolds, ...

Amer Chemical Soc2024

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

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Sergio Vela Llausi, Jacob Terence Blaskovits

The high-throughput exploration and screening of molecules for organic electronics involves either a 'top-down' curation and mining of existing repositories, or a 'bottom-up' assembly of user-defined fragments based on known synthetic templates. Both are t ...

Wiley-V C H Verlag Gmbh2023

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

Matthew Wodrich, Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Puck Elisabeth van Gerwen

Recently, we published an article in this journal that explored physics-based representations in combination with kernel models for predicting reaction properties (i.e. TS barrier heights). In an anonymous comment on our contribution, the authors argue, am ...

2023

Genetic Algorithms for the Discovery of Homogeneous Catalysts

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Puck Elisabeth van Gerwen, Alexandre Alain Schöpfer, Simone Gallarati

In this account, we discuss the use of genetic algorithms in the inverse design process of homogeneous catalysts for chemical transformations. We describe the main components of evolutionary experiments, specifically the nature of the fitness function to o ...

2023

Toward in silico Catalyst Optimization

Nicolai Cramer, Matthew Wodrich, Rubén Laplaza Solanas, Anne-Clémence Corminboeuf

In this minireview, we overview a computational pipeline developed within the framework of NCCR Catalysis that can be used to successfully reproduce the enantiomeric ratios of homogeneous catalytic reactions. At the core of this pipeline is the SCINE Molas ...

SWISS CHEMICAL SOC2023

OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Puck Elisabeth van Gerwen, Alberto Fabrizio, Sergio Vela Llausi, Simone Gallarati

The automated construction of datasets has become increasingly relevant in computational chemistry. While transition-metal catalysis has greatly benefitted from bottom-up or top-down strategies for the curation of organometallic complexes libraries, the fi ...

ROYAL SOC CHEMISTRY2022

Genetic Optimization of Homogeneous Catalysts

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Simone Gallarati

We present the NaviCatGA package, a versatile genetic algorithm capable of optimizing molecular catalyst structures using well-suited fitness functions to achieve a set of targeted properties. The flexibility and generality of this tool are validated and d ...

2022

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