SaVeNet: A Scalable Vector Network for Enhanced Molecular Representation Learning

Geometric representation learning of molecules is challenging yet essential for applications in multiple domains. Despite the impressive breakthroughs made by geometric deep learning in various molecular representation learning tasks, effectively capturing complicated geometric features across spatial dimensions is still underexplored due to the significant difficulties in modeling efficient geometric representations and learning the inherent correlation in 3D structural modeling. These include computational inefficiency, underutilization of vectorial embeddings, and limited generalizability to integrate various geometric properties. To address the raised concerns, we introduce an efficient and effective framework, S c a lable Ve ctor Network (S A V E N ET ), designed to accommodate a range of geometric requirements without depending on costly embeddings. In addition, the proposed framework scales effectively with introduced direction noise. Theoretically, we analyze the desired properties (i.e., invariance and equivariant) and framework efficiency of the S A V E N ET . Empirically, we conduct a comprehensive series of experiments to evaluate the efficiency and expressiveness of the proposed model, which achieves state-of-the-art performance across various tasks within molecular representation learning.