Transformer-based Model for Molecular Property Prediction with Self-Supervised Transfer Learning

Abstract: Molecular property prediction has a vast range of applications in the chemical industry. A powerful molecular property prediction model can promote experiments and production processes. The idea behind this degree program lies in the use of transfer learning to predict molecular properties. The project is divided into two parts. The first part is to build and pre-train the model. The model, which is constructed with pure attention-based Transformer Layer, is pre-trained through a Masked Edge Recovery task with large-scale unlabeled data. Then, the performance of this pre- trained model is tested with different molecular property prediction tasks and finally verifies the effectiveness of transfer learning.The results show that after self-supervised pre-training, this model shows its excellent generalization capability. It is possible to be fine-tuned with a short period and performs well in downstream tasks. And the effectiveness of transfer learning is reflected in the experiment as well. The pre-trained model not only shortens the task- specific training time but also obtains better performance and avoids overfitting due to too little training data for molecular property prediction.