Review
Aug 2026
Explainable artificial intelligence shines a light on catalysis: methods, applications, and future directions
It is shown that explainable artificial intelligence (XAI) provides a transformative approach by connecting model predictions to interpreting chemical descriptors, structural motifs, and reaction features, and it is reshaping data-driven catalysis from opaque prediction toward mechanism-informed catalyst design.
Zixuan Geng, Di Wu, Xu Zhao et al.
· Academia Catalysis · 0 citations