Prediction and Classification of Formation Energies of Binary Compounds by Machine Learning: An Approach without Crystal Structure Information

[Image: see text] It is well believed that machine learning models could help to predict the formation energies of materials if all elemental and crystal structural details are known. In this paper, it is shown that even without detailed crystal structure information, the formation energies of binary compounds in various prototypes at the ground states can be reasonably evaluated using machine-learning feature abstraction to screen out the important features. By combining with the “white-box” sure independence screening and sparsifying operator (SISSO) approach, an interpretable and accurate formation energy model is constructed. The predicted formation energies of 183 experimental and 439 calculated stable binary compounds (E(hull) = 0) are predicted using this model, and both show reasonable agreements with experimental and Materials Project’s calculated values. The descriptor set is capable of reflecting the formation energies of binary compounds and is also consistent with the common understanding that the formation energy is mainly determined by electronegativity, electron affinity, bond energy, and other atomic properties. As crystal structure parameters are not necessary prerequisites, it can be widely applied to the formation energy prediction and classification of binary compounds in large quantities.