Publications

14 results for Denis Shields

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
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
How to generalize machine learning models to both canonical and non-canonical peptides
- - Raúl Fernández Díaz
  - Rodrigo Ochoa
  - et al.
- 2025
- ACS Fall 2025
Triple activation of germinated seeds diversifies protein breakdown
- - Indrani Bera
  - Raúl Fernández Díaz
  - 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
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