When machine learning models learn chemistry I: quantifying explainability with matched molecular pairs
Abstract
Explainability methods in machine learning-driven research are increasingly being used, but it remains challenging to assess their reliability without deeply investigating the specific problem at hand.
Fields of Study & Subjects
Machine Learning in Materials Science
Explainable Artificial Intelligence (XAI)
Computational Drug Discovery Methods
Publication details
- Journal / source
- Digital Discovery
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 5
- Issue
- 2
- Pages
- 571–582
- Publication date
- 1 January 2026
- Language
- EN