A new framework for evaluating model out-of-distribution generalisation for the biochemical domain
- 2025
- ICLR 2025
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9 results for Denis Shields
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
- 2025
- IRB-AI-DD 2025
Effect of dataset partitioning strategies for evaluating out-of-distribution generalisation for predictive models in biochemistry
- 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
- 2024
- ISMB 2024
Effect of dataset partitioning strategies for evaluating out-of-distribution generalisation for predictive models in biochemistry
- 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