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Figure 1. Advancements and implementations of AI in SACs: facilitating HTS through DFT database construction, accelerating feature importance analysis via ML for enhanced screening, crystal structure analysis utilizing NN, and generation of potential atomic structure models through GANs. AI: Artificial intelligence; SACs: single-atom catalysts; HTS: high-throughput screening; DFT: density functional theory; ML: machine learning; NN: neural network.