MPerformer: An SE(3) Transformer-based Molecular Perceptron

Fanmeng Wang, Hongteng Xu, Xi Chen, Shuqi Lu, Yuqing Deng, Wenbing Huang

Abstract: Molecular perception aims to construct 3D molecules from 3D atom clouds (i.e., atom types and corresponding 3D coordinates), determining bond connections, bond orders, and other molecular attributes within molecules. It is essential for realizing many applications in cheminformatics and bioinformatics, such as modeling quantum chemistry-derived molecular structures in protein-ligand complexes. Additionally, many molecular generation methods can only generate molecular 3D atom clouds, requiring molecular perception as a necessary post-processing. However, existing molecular perception methods mainly rely on predefined chemical rules and fail to leverage 3D geometric information, whose performance is sub-optimal fully. In this study, we propose MPerformer, an SE(3) Transformer-based molecular perceptron exhibiting SE(3)-invariance, to construct 3D molecules from 3D atom clouds efficiently. Besides, we propose a multi-task pretraining-and-finetuning paradigm to learn this model. In the pretraining phase, we jointly minimize an attribute prediction loss and an atom cloud reconstruction loss, mitigating the data imbalance issue of molecular attributes and enhancing the robustness and generalizability of the model. Experiments show that MPerformer significantly outperforms state-of-the-art molecular perception methods in precision and robustness, benefiting various molecular generation scenarios.