Publications

10 results for Denis Shields

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
AutoPeptideML: A study on how to build more trustworthy peptide bioactivity predictors
- - Raúl Fernández Díaz
  - Rodrigo Cossio-pérez
  - et al.
- 2024
- ISMB 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
- ISMB 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
- MoML 2024
AutoPeptideML: An Automated Machine Learning Method for Building Peptide Bioactivity Predictors Leveraging Protein Language Models
- - Raúl Fernández Díaz
  - Rodrigo Cossio-pérez
  - et al.
- 2023
- ICBG 2023