Open and Sustainable AI: challenges, opportunities and the road ahead in the life sciences
- Gavin Farell
- Eleni Adamidi
- et al.
- 2026
- Nature Methods
Paper
Publications
15 results for Denis Shields
Evaluation of partitioning algorithms for trustworthy out-of-distribution evaluation of machine learning models in biochemistry
- 2025
- VIBE 2025
TalkHow to build machine learning models able to extrapolate from standard to modified peptides
- Raúl Fernández Díaz
- Rodrigo Ochoa
- et al.
- 2025
- Journal of Cheminformatics
PaperHow to generalize machine learning models to both canonical and non-canonical peptides
- Raúl Fernández Díaz
- Rodrigo Ochoa
- et al.
- 2025
- ACS Fall 2025
TalkTriple activation of germinated seeds diversifies protein breakdown
- Indrani Bera
- Raúl Fernández Díaz
- et al.
- 2025
- ACS Fall 2025
TalkAutoPeptideML 2: An open source library for democratizing machine learning for peptide bioactivity prediction
- 2025
- ISMB 2025
TalkA new framework for evaluating model out-of-distribution generalisation for the biochemical domain
- 2025
- ICLR 2025
Conference paperMolecular Modelling in Bioactive Peptide Discovery and Characterisation
- Clement Agoni
- Raúl Fernández Díaz
- et al.
- 2025
- Molecules
ReviewA new framework for evaluating machine learning in biochemistry and its application for small molecules and peptides
- 2025
- IRB-AI-DD 2025
PosterAnalysis of docking for binding affinity prediction
- Raúl Fernández Díaz
- Denis Shields
- et al.
- 2024
- ACS Fall 2024
Poster