Author

José Ferraz-Caetano

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Open access Sep 2026

Machine Learning for Go/No-Go Screening of Acute Dermal Toxicity to Support Sustainable Chemical Design

Early identification of potentially hazardous chemicals is crucial in the Safe and Sustainable by Design (SSbD) framework. Developing digital screening tools prior to material design will enable proactive hazard identification to avoid costly redesign. This article presents an XGBoost Machine Learning (ML) classifier t...

José Ferraz-Caetano, António Nogueira, Juliana Rodrigues et al. · ChemEngineering · 0 citations

#explainable ai Sep 2026

The Role of Knowledge Representation & Reasoning in Deciphering Chemical Complexity

Modern chemistry is pushing the limits of traditional Artificial Intelligence (AI) models, placing unprecedented demands on data availability to address humanity's most pressing challenges. One particular concern is AI's dependence on large, curated data and its tendency to deviate from or misrepresent fundamental...

José Ferraz-Caetano, Filipe Teixeira, M. N. D. S. Cordeiro · WIREs Computational Molecula... · 0 citations