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Xu Zhao

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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. · 0 citations