The two LJ parameters (σ and ϵ) are sensitive to different data: σ has a greater influence on density, while the evaporation enthalpy is in a closer connection with ϵ. Therefore, both the densities and evaporation enthalpies are used to regularize the LJ parameters in ADMD simulation. To improve the generality of the model, we use degenerate parameters, a common strategy in FF fitting 49 which can enhance parameter transferability between different molecules (see Section 3 in SI).