Raúl Fernández Díaz

Publications

• Assessing Chemical Foundation Models for Glycan Representation and Tasks

  • • Manuel Ravasqueira
    • Joao Bettencourt-Silva
    • et al.
  • 2026
  • ACS Spring 2026

  Poster

• Evaluation of partitioning algorithms for trustworthy out-of-distribution evaluation of machine learning models in biochemistry

  • • Raúl Fernández Díaz
    • Lam Thanh Hoang
    • et al.
  • 2025
  • VIBE 2025

  Talk

• How to build machine learning models able to extrapolate from standard to modified peptides

  • • Raúl Fernández Díaz
    • Rodrigo Ochoa
    • et al.
  • 2025
  • Journal of Cheminformatics

  Paper

• How to generalize machine learning models to both canonical and non-canonical peptides

  • • Raúl Fernández Díaz
    • Rodrigo Ochoa
    • et al.
  • 2025
  • ACS Fall 2025

  Talk

• Triple activation of germinated seeds diversifies protein breakdown

  • • Indrani Bera
    • Raúl Fernández Díaz
    • et al.
  • 2025
  • ACS Fall 2025

  Talk

• Drug-target binding affinity prediction with docking pose physics

  • • Marina Villacampa-fernandez
    • Raúl Fernández Díaz
    • et al.
  • 2025
  • ACS Fall 2025

  Poster

• AutoPeptideML 2: An open source library for democratizing machine learning for peptide bioactivity prediction

  • • Raúl Fernández Díaz
    • Lam Thanh Hoang
    • et al.
  • 2025
  • ISMB 2025

  Talk

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

  • • Raúl Fernández Díaz
    • Lam Thanh Hoang
    • et al.
  • 2025
  • ICLR 2025

  Conference paper

• Molecular Modelling in Bioactive Peptide Discovery and Characterisation

  • • Clement Agoni
    • Raúl Fernández Díaz
    • et al.
  • 2025
  • Molecules

  Review

• A new framework for evaluating machine learning in biochemistry and its application for small molecules and peptides

  • • Raúl Fernández Díaz
    • Lam Thanh Hoang
    • et al.
  • 2025
  • IRB-AI-DD 2025

  Poster