# Explainable Machine Learning for Oxygen Diffusion in Perovskites and Pyrochlores

arXiv: https://arxiv.org/abs/2505.11722 · HTML: https://mlsanity.com/paper/2505.11722/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 5 of its 96 references that are in the map.
- First posted on arXiv 16 May 2025.

## Builds on (most cited first, 5 of 5)

- [A Unified Approach to Interpreting Model Predictions](https://mlsanity.com/paper/1705.07874/) (2017)
- [The many Shapley values for model explanation](https://mlsanity.com/paper/1908.08474/) (2019)
- [Explaining individual predictions when features are dependent: More accurate approximations to Shapley values](https://mlsanity.com/paper/1903.10464/) (2019)
- [Feature relevance quantification in explainable AI: A causal problem](https://mlsanity.com/paper/1910.13413/) (2019)
- [Mechanism of feature learning in deep fully connected networks and kernel machines that recursively learn features](https://mlsanity.com/paper/2212.13881/) (2022)

## Abstract (arXiv)

Explainable machine learning can help to discover new physical relationships for material properties. To understand the material properties that govern the activation energy for oxygen diffusion in perovskites and pyrochlores, we build a database of experimental activation energies and apply a grouping algorithm to the material property features. These features are then used to fit seven different machine learning models. An ensemble consensus determines that the most important features for predicting the activation energy are the ionicity of the A-site bond and the partial pressure of oxygen for perovskites. For pyrochlores, the two most important features are the A-site s valence electron count and the B-site electronegativity. The most important features are all constructed using the weighted averages of elemental metal properties, despite weighted averages of the constituent binary oxides being included in our feature set. This is surprising because the material properties of the constituent oxides are more similar to the experimentally measured properties of perovskites and pyrochlores than the features of the metals that are chosen. The easy-to-measure features identified in this work enable rapid screening for new materials with fast oxide-ion diffusivity.