Algorithm-derived feature representations for explainable AI in catalysis
2021
Machine learning (ML) has emerged as a critical tool in catalysis, attributed to its capability of finding complex patterns in high dimensional and heterogeneous data. A recently published article in Chem Catalysis ( Esterhuizen et al .) used unsupervised ML for uncovering electronic and geometric descriptors of the surface reactivity of metal alloys and oxides.
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