Relative molecule self-attention transformer

The prediction of molecular properties is a crucial aspect in drug discovery that can save a lot of money and time during the drug design process. The use of machine learning methods to predict molecular properties has become increasingly popular in recent years. Despite advancements in the field, several challenges remain that need to be addressed, like finding an optimal pre-training procedure to improve performance on small datasets, which are common in drug discovery. In our paper, we tackle these problems by introducing Relative Molecule Self-Attention Transformer for molecular representation learning. It is a novel architecture that uses relative self-attention and 3D molecular representation to capture the interactions between atoms and bonds that enrich the backbone model with domain-specific inductive biases. Furthermore, our two-step pretraining procedure allows us to tune only a few hyperparameter values to achieve good performance comparable with state-of-the-art models on a wide selection of downstream tasks. A novel graph transformer architecture for molecular property prediction is introduced. The task-agnostic methodology for pre-training this model is presented, improving target task performance with minimal hyperparameter tuning. A rigorous exploration of the design space for the self-attention layer is conducted to identify the optimal architecture.