fig7

Figure 7. (A) An illustrative diagram of the ANN architecture (featuring 10 neurons per hidden layer), utilizing optimized SAC geometric models as input data, with each structural geometry possessing seven distinct features. Copyright 2020, Royal Society of Chemistry, Reproduced with permission^[109]; (B) Classification of SACs into three categories using PCA and K-means clustering of XANES data (with different colors representing distinct clusters); (C) Comparison of experimental XANES spectra (in black) with theoretical XANES spectra reconstructed from descriptor values predicted by NN; (D and E) The prediction accuracy of NN models on the test dataset. Copyright 2022, Royal Society of Chemistry, Reproduced with permission^[110]; (F) Volcano plot and CNN-based catalyst performance analysis pipeline: integrative use of volcano plots for predictive assessment of existing catalysts, with eDOS as input for predicting and tuning adsorption energies, and extraction of chemical information from CNN model; (G) Prediction of adsorption energies for intermediates in the CO₂RR process using a CNN model; (H and I) Limiting potential volcano plot and periodic table. Copyright 2024. This publication is licensed under CC-BY-SA 4.0^[112]; (J) AC-STEM image of Pt1/NC with ML-detected overlapping atoms highlighted in yellow circles. Magnified view emphasizing potential elements for detection and quantification (indicated by blue circles); (K) The representative prediction maps generated by CNN for elements in (J), with interatomic distance analysis in the left image and overlapping features addressed using Gaussian Mixture Models assignment in the two images on the right; (L) Inference of corresponding atomic position assignments by CNN models and prediction of atomic chemical properties through VAE latent space clustering; (M) Comparison of performance metrics for ML models versus manual tasks executed by domain experts: ML model detection on test images accomplished in minutes versus hours required for human expert tasks. Copyright 2023, John Wiley and Sons, Reproduced with permission^[116]. ANN: Artificial neural network; SAC: single-atom catalyst; PCA: principal component analysis; XANES: X-ray absorption near-edge structure; NN: neural network; CNN: convolutional neural network; eDOS: electronic density of states; AC-STEM: aberration-corrected scanning transmission electron microscopy; ML: machine learning; VAE: variational autoencoders.