In addi�on to experimental data, one can also use density func�onal theory (DFT) computed data for training models, as DFT is a reliable and accurate computa�onal method. For example, Alibakhshi recently es�mated the NHOC of up to 40 organic molecules using the more expensive quantum mechanical CCSD-F12b and DSD-PBEB86 methods, achieving correla�on coefficients of 0.9999 and 0.9998, respec�vely . Similarly, another recent study calculated the NHOC for as many as 295 sesquiterpenoid high-energy density (HED) fuels and reported an average absolute error as small as 2.6% . While these methods ensure high accuracy, they can be resource-intensive and �me-consuming.