From Physics to Data: Explainable AI Linking Operando X-ray Diffraction to Electrochemical Cell Dynamics
Faraday Institution Early Career Researcher Conference and Training Event 2026, March 2026 The Slate Conference Centre, University of Warwick, Coventry
Rather than incorporating explicit physics-based modelling, the approach leverages AI to learn structure–property relationships directly from experimental data. By analysing feature importance and attention patterns, key regions within XRD signals that contribute most to model predictions are identified, providing insight into how AI may implicitly reflect battery dynamics. This enables a critical evaluation of the interpretability and reliability of AI-driven models in this domain.
The findings highlight both the potential and current limitations of such approaches, particularly in scenarios involving noisy data and varying states of charge. Building on this, the work outlines future directions aimed at extending the methodology from single-layer electrode analysis to more complex multi-layer cells and full battery pack systems, facilitating more comprehensive modelling of electrochemical behaviour in practical applications.