Spectra-based clustering of high-entropy alloy catalysts: improved insight over use of atomic structure

product generation, indicating that the spectra-based ML model can provide deeper chemical insight than one based on atomic structure. Moreover, such a model can be extended to other systems with consistent results, thus demonstrating its transferability and versatility. This not only underscores the potential of spectral analysis in identifying high-performance alloy catalysts, but facilitates the formation of a new spectra-based modeling approach and research theory in materials science.