Following the precedent set by previous ChIMES model development endeavors, a ChIMES-CN model would traditionally be generated by fitting all of these parameters at once. However, the unique model structure also allows a "hierarchical transfer learning" approach wherein C-and N-building blocks are fit independently to pure-C and pure-N training data, respectively. CN-block parameters can then be fit to two-element system training data by replacing the definition of X used in Equation with: X = X DFT 0 X ChIMES{c} , where X DFT 0 = X DFT X ChIMES C X ChIMES N and ChIMES-C and ChIMES-N indicate X computed using the C and N block parameters, respectively. This same logic can be extended to trinary and quaternary systems e.g., the resulting CN parameter block along with the previously fit C and N parameter blocks could be used in development of, e.g. CHN, CON, and CHON models.