63), and sigmoid 60 functions. ReLU and GELU produced relatively similar results in terms of performance. However, ReLU exhibited some convergence issues within the subsequent SCF process for certain molecules, which limited its reliability in this context. The tanh activation function also yielded comparable results to ReLU and GELU, while the sigmoid function performed overall slightly worse (see Tables and in Supporting Information for comparisons of GELU and tanh for an n-LMF based on a hyper-meta-GGA set of features).