Fig. 1: General workflow of our work.

It includes four major parts: (i) primitive descriptor (ϕ_xx) for atomic property effects through d-band shape analysis, (ii) screening principle (ϕ_opt) of potential desirable heteronuclear DACs based on reactant effects, (iii) ML-based descriptors (ϕ_xy) for synergistic effects through physically meaningful feature engineering based on ϕ_xx and feature selection/sparsification algorithms, (iv) the final universal descriptor model (Φ) with quantification of coordination effects and corresponding experimental verifications.