fig4

From: From descriptors to machine learning interatomic potentials: a review of AI-accelerated electrocatalyst design

Figure 4. (A) Pearson correlations. Heatmap of the Pearson coefficient r among all primary features and the target. Color encodes r from -1 (strong negative; yellow) to +1 (strong positive; blue); each cell prints its r value. Adapted with permission from Zhao et al.^[36] (© Royal Society of Chemistry 2024); changes made: cropped to only include panel a; (B) SHAP summary (violin) plot. X-axis: SHAP value, feature impact on the model output. Points are individual samples; violin width shows density; features are ordered by mean |SHAP|. Point color encodes the raw feature value. Positive SHAP values shift the prediction upward; negative values shift it downward. Adapted with permission from Tamtaji et al.^[6] (© 2024 Elsevier.); changes made: cropped to only include panel c; (C) Local explanation and partial dependence. SHAP force plot for one example: red bars push the prediction higher relative to the model’s expected value; blue bars push it lower. Adapted with permission from Zhao et al.^[10] (© Royal Society of Chemistry 2025); changes made: cropped to only include panel e. SHAP: SHapley Additive exPlanations; IE: ionization energy; ΔH_sub: enthalpy of sublimation; W_m: work function of the metal; N_{family ordinal}: Family ordinal number; N_de: number of d-electrons; EA_M: electron affinity of the metal; VP: valence electron number; R_M: atomic radius; χ_M: electronegativity of the metal; R_covM: covalent radius of the metal; D_band: d-band center; Q_M: central atom Mulliken charge; N-M: N-metal bond length; P_band: p-band center; E_ad: adsorption energy; Q_N: charge transferred to the N; N-O: bond length of adsorbed NO; ΔG^*NHO: Gibbs free-energy change for adsorbed NHO formation; ΔG_max: maximum Gibbs free energy change; TΔS_mix: T × ΔS_mix (product of temperature and mixing entropy); AtN_M: atomic number of the metal; EN_M: electronegativity of the metal; VE₃: valence electrons in 3rd ring; AtR_M: atomic radius of the metal; IE_M: ionization energy of the metal; θ_d,M: number of d electrons; VE₁: valence electrons in 1st ring; VE₂: valence electrons in 2nd ring; E_{ca_corr}: corrected electron affinity; dTM-H: bond length between transition metal and hydrogen; M_HA: total heteroatom mass; E_f: formation energy; Qbader_TM: bader charge of the transition metal.