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Raquel Rodríguez-Pérez

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#generative ai Review Open access Sep 2026

Multi-objective optimization in the context of generative chemistry

How multi-objective optimization can steer generative AI toward more realistic drug candidates and outlines key challenges that must be addressed for broader adoption in drug discovery are outlined.

Paula Torren-Peraire, Nadine Schneider, Raquel Rodríguez-Pérez et al. · 0 citations
Open access Aug 2026

Model Validation Protocols for Machine Learning in Small Molecule Drug Discovery

This work presents a model validation framework consisting of five recommendations that would enable the community to move beyond aggregate metrics toward understanding where and why molecular property prediction models fail, and connects evaluation choices to real-world applications and case studies encountered in pharmaceutical research.

Srijit Seal, Akshat Shirish Zalte, David Alencar Araripe et al. · 0 citations

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