Publications

More filters

Results: 24

Albert Poater, Susana P. García-Abellán, Juan V. Alegre-Requena, Bartosz Trzaskowski, J. Pablo Martínez
CatalySeed: A Reaction Database for Ruthenium-Catalyzed Ethenolysis of Seed Oils with Applications in Machine Learning
ACS Catal., 2026, 16, 2160-2170
DOI: 10.1021/acscatal.5c06483
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Cross-coupling reactions, Machine learning, Sustainable Catalysis

Roger Monreal-Corona, Anna Pla-Quintana, Albert Poater
Reaction optimization through mechanistic insight and predictive modelling
Digital Discovery, 2026, 5, 1447-1459
DOI: 10.1039/d5dd00543d
OpenAccess: Link
Keywords: Chemical bonding, Ligand design, Machine learning, Predictive Chemistry, Reaction mechanisms

Sergei F. Vyboishchikov
Atomic Charges via Gradient Boosting: Development and Application for Solvation Energies in Organic Solvents
J Comput Chem, 2026, 47, e70310
DOI: 10.1002/jcc.70310
OpenAccess: –
Keywords: Chemical bonding, Machine learning, Method development

Joan Cabot-March, Xavier Jalencas, Jordi Mestres
SAFR: Enabling Fragment-Based Drug Discovery with a Synthetic Binding Pose Data Set
J. Chem. Inf. Model., 2026, 66, 4848-4862
DOI: 10.1021/acs.jcim.6c00217
OpenAccess: Link
Keywords: Chemoinformatics, Ligand design, Machine learning, Method development, Predictive Chemistry

Raquel Parrondo-Pizarro, Jessica Lanini, Raquel Rodríguez-Pérez
Uncertainty Quantification in Molecular Machine Learning for Property Predictions under Data Shifts
J. Chem. Inf. Model., 2026, 66, 923-935
DOI: 10.1021/acs.jcim.5c02381
OpenAccess: Link
Keywords: Chemoinformatics, Machine learning

Huda Alsaud, Ramon Carbó-Dorca
Fermat Polynomials and Extended Fermat’s Theorem
JAMP, 2026, 14, 1699-1713
DOI: 10.4236/jamp.2026.144080
OpenAccess: Link
Keywords: Computational chemistry, Machine learning

Diana Montes‐Grajales, Luca Menestrina, Ricard Garcia‐Serna, Jordi Mestres
ChemBang: Expanding the Chemical Space Around Small Molecules
Molecular Informatics, 2026, 45, ASAP-
DOI: 10.1002/minf.70036
OpenAccess: Link
Keywords: Chemoinformatics, Ligand design, Machine learning, Predictive Chemistry, Reaction mechanisms

Sergio Posada-Pérez, Anna Vidal-López, Aleix Comas-Vives, Albert Poater
Bridging heterogeneous and homogeneous catalysis in carbon dioxide valorization
npj Mater. Sustain., 2026, 4, ASAP-
DOI: 10.1038/s44296-026-00100-3
OpenAccess: Link
Keywords: Computational chemistry, Machine learning, Reaction mechanisms, Sustainable Catalysis

Miguel Martinez‐Fernandez, MdBin Yeamin, David Dalmau, Jorge J. Carbó, Albert Poater, Juan V. Alegre‐Requena
Data‐Driven Analysis of Ni‐Catalyzed Semihydrogenations of Alkynes
Adv Synth Catal, 2025, 5, 656-658
DOI: 10.1002/adsc.202401444
OpenAccess: –
Keywords: Computational chemistry, Homogeneous catalysis, Machine learning, Predictive Chemistry, Reaction mechanisms

Michele Tomasini, Michal Szostak, Albert Poater
Machine Learning in Predicting Activation Barrier Energy of C=N Bond Rotation in Amides
Asian J Org Chem, 2025, 14, e202400749
DOI: 10.1002/ajoc.202400749
OpenAccess: Link
Keywords: Computational chemistry, Machine learning, Organometallics, Predictive Chemistry, Reaction mechanisms