Raúl Fernández Díaz

Publications

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

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

• 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

• 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

• Molecular Modelling in Bioactive Peptide Discovery and Characterisation

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

• 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

• Enhancing foundation models for scientific discovery via multimodal knowledge graph representations

  • • Vanessa Lopez
    • Lam Thanh Hoang
    • et al.
  • 2025
  • Journal of Web Semantics

• MorganGen: Generative Modeling of SMILES Using Morgan Fingerprint Features

  • • Lam Thanh Hoang
    • Raúl Fernández Díaz
    • et al.
  • 2024
  • ACS Fall 2024

• Effect of dataset partitioning strategies for evaluating out-of-distribution generalisation for predictive models in biochemistry

  • • Raúl Fernández Díaz
    • Lam Thanh Hoang
    • et al.
  • 2024
  • ACS Fall 2024

• Analysis of docking for binding affinity prediction

  • • Raúl Fernández Díaz
    • Denis Shields
    • et al.
  • 2024
  • ACS Fall 2024

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

  • • Raúl Fernández Díaz
    • Rodrigo Cossio-pérez
    • et al.
  • 2024
  • ISMB 2024