Physics-informed machine learning enabled virtual experimentation for 3D printed thermoplastic

The performance of 3D printed thermoplastics largely depends on the ink formulation, which is composed of tremendous chemical space as an increased number of monomers, making it very difficult to identify an optimum one with desired properties. To tackle this challenge, we demonstrate a virtual experimentation platform that is enabled by a physics-informed machine learning algorithm. As a case study, the algorithm was trained based on a multilayer perceptron (MLP) model to predict the experimental stress-strain curves of the 3D printed thermoplastics given the ink compositions made of six monomers. To solve the issue of experimental data scarcity, we first reduced the dimensions of the curves to eight principal components (PCs), which serve as the outputs of the model. In addition, we incorporated the physics-informed descriptors into the input dataset. These two strategies afford the model with a prediction accuracy of R² of 0.97 and an RMSE value of 1.01 for fracture strength, and an R² of 0.95 and a RMSE of 0.40 for toughness. To perform virtual experimentation, the well-trained model was then utilized to predict 100 000 sets of the PCs from the randomly given 100 000 ink formulations. The PC sets were then converted back to the corresponding stress-strain curves. To validate the prediction results, some of the virtual experiments were performed. The results showed a good match between the predicted and experimental curves. This methodology offers a general and efficient pathway to virtual experimentation for establishing the correlation between the complex input variables and the output performance metrics of new materials.