Raúl Fernández Díaz

Raúl Fernández Díaz

Bioinformatics PhD Student

Publications

You can also find my articles on my Google Scholar profile.

Journal Articles

AutoPeptideML: a study on how to build more trustworthy peptide bioactivity predictors

Published in Bioinformatics, 2024

This paper discusses the design of an AutoML tool for building peptide bioactivity predictors and how to ensure their robust evaluation through homology partitioning.

Recommended citation: Fernández-Díaz R, Cossio-Pérez R, Agoni C, Lam HT, Lopez V, Shields DC. AutoPeptideML: a study on how to build more trustworthy peptide bioactivity predictors. Bioinformatics. 2024 Sep;40(9):btae555.
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Conference Papers

A new framework for evaluating model out-of-distribution generalisation for the biochemical domain

Published in The Thirteenth International Conference on Learning Representations, 2025

This paper discusses a new framework for evaluating model performance in new data. It offers metrics for choosing the best similarity function for a given biochemical prediction task and for estimating model performance conditioned on a deployment distribution.

Recommended citation: Fernandez-Diaz R, Lam HT, López V, Shields DC. A new framework for evaluating model out-of-distribution generalisation for the biochemical domain. In The Thirteenth International Conference on Learning Representations.
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