Predicting the Melting Point of Energetic Molecules Using a Learnable Graph Neural Fingerprint Model.

Melting point prediction for organic molecules has drawn widespread attention from both academic and industrial communities. In this work, a learnable graph neural fingerprint (GNF) was employed to develop a melting point prediction model using a dataset of over 90,000 organic molecules. The GNF model exhibited a significant advantage, with a mean absolute error (MAE) of 25.0 K, when compared to other featurization methods. Furthermore, by integrating prior knowledge through a customized descriptor set (i.e., CDS) into GNF, the accuracy of the resulting model, GNF_CDS, improved to 24.7 K, surpassing the performance of previously reported models for a wide range of structurally diverse organic compounds. Moreover, the generalizability of the GNF_CDS model was significantly improved with a decreased MAE of 17 K for an independent dataset containing melt-castable energetic molecules. This work clearly demonstrates that prior knowledge is still beneficial for modeling molecular properties despite the powerful learning capability of graph neural networks, especially in specific fields where chemical data are lacking.