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Rocío Mercado

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Open access 2026

Do humans and large language models agree on the quality of synthesis plans?

This work evaluated the agreement between LLMs and expert chemists on holistic evaluations of the retrosynthetic routes and found no agreement on holistic evaluations of the retrosynthetic routes.

Varvara Voinarovska, Rocío Mercado, Mikhail Kabeshov et al. · 1 citation
#small language model Review Open access Sep 2026

AI‐Accelerated Design and Modeling of Organic Electrochemical Energy Materials: From Redox‐Active Molecules to Polymer Electrolytes

This review examines how artificial intelligence (AI) is reshaping the computational design and modeling of OEEM materials, tracing the field's shift from small redox‐active molecules toward polymeric electrolytes and electrodes and provides a perspective on where the field is heading.

Zhan-Yun Zhang, Giannis Savvas, Jichen Li et al. · 0 citations
Open access Jul 2026

AI-guided discovery for low-resource peptide engineering using evolutionary scale modeling

It is demonstrated that CV R² computed from as few as 50 labeled peptides can be sufficient to estimate final active learning end-point performance, providing a practical, data-efficient criterion for deciding whether a given dataset combined with SCARSE is suitable for iterative peptide discovery.

Leo Andrekson, Robin Rydbergh, Rocío Mercado et al. · 0 citations

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