Not from Scratch: Predicting Thermophysical Properties through Model-Based Transfer Learning Using Graph Convolutional Networks.

In this study, a framework for the prediction of thermophysical properties based on transfer learning from existing estimation models is explored. The predictive capabilities of conventional group-contribution methods and traditional machine-learning approaches rely heavily on the availability of experimental datasets and their uncertainty. Through the use of a pretraining scheme, which leverages the knowledge established by other estimation methods, improved prediction models for thermophysical properties can be obtained after fine-tuning networks with more accurate experimental data.