José Ferraz-Caetano

Universidade do Porto — Portugal

Materials Science · Physical Sciences

5h-index89citations25works3.22yr avg
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Research Topics

Machine Learning in Materials Science(8), Computational Drug Discovery Methods(4), Parallel Computing and Optimization Techniques(3), Catalysis and Oxidation Reactions(3), Chemical Thermodynamics and Molecular Structure(3)

Publications25 total

Inverse ligand design: a generative data-driven model for optimizing vanadyl-based epoxidation catalysts
Journal of Catalysis·2025Open Access
Optimizing Vanadium-Catalyzed Epoxidation Reactions: Machine-Learning-Driven Yield Predictions and Data Augmentation
Journal of Chemical Information and Modeling·2025· 2 cited
Optimising Materials Properties with Minimal Data: Lessons from Vanadium Catalyst Modelling
Challenges and advances in computational chemistry and physics·2025
Modeling Innovations: Levels of Complexity in the Discovery of Novel Scientific Methods
Philosophies·2024Open Access
Data-driven, explainable machine learning model for predicting volatile organic compounds’ standard vaporization enthalpy
Chemosphere·2024· 12 citedOpen Access
Navigating epoxidation complexity: building a data science toolbox to design vanadium catalysts
New Journal of Chemistry·2024· 5 citedOpen Access
Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy
Journal of Chemical Information and Modeling·2023· 29 citedOpen Access
Systematic Development of Vanadium Catalysts for Sustainable Epoxidation of Small Alkenes and Allylic Alcohols
International Journal of Molecular Sciences·2023· 16 citedOpen Access
ΔvapHm-RDKit: Standard Vaporization Enthalpy Database
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
ΔvapHm-RDKit: Standard Vaporization Enthalpy Database
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
ΔG-RDKit: Solvation Free Energy Database
Zenodo (CERN European Organization for Nuclear Research)·2023· 1 citedOpen Access
ΔG-RDKit: Solvation Free Energy Database
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
ΔG-RDKit: Solvation Free Energy Database
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
The Artificial Intelligence Explanatory Trade-Off on the Logic of Discovery in Chemistry
Philosophies·2023· 2 citedOpen Access
As raízes da regulação alimentar em Portugal: leis e práticas baseadas em ciência, 1875-1905
Ler História·2023· 1 citedOpen Access
Current Outlooks on Machine Learning Methods for the Development ofIndustrial Homogeneous Catalytic Systems
Current Organocatalysis·2022· 3 cited
caso da “salicilagem dos vinhos do Porto”
Revista Brasileira de História da Ciência·2022· 2 citedOpen Access
Current Outlooks on Machine Learning Methods for the Development of Industrial Homogeneous Catalytic Systems
2022Open Access
Legislators' Plague
Advances in human services and public health (AHSPH) book series·2021· 1 cited
Towards Digital Laboratories
Advances in mobile and distance learning book series·2021
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Frequent Co-authors

Filipe Teixeira(12), M. Natália D. S. Cordeiro(11), Dora Dias(2), João Paiva(1), Bruno D. A. Pinheiro(1), João Paiva(1), Francisco Malta Romeiras(1), Tomoyuki Miyao(1), M. Natália D. S. Cordeiro(1)