[2603.21942] Suiren-1.0 Technical Report: A Family of Molecular Foundation Models

Physics > Chemical Physics arXiv:2603.21942 (physics) [Submitted on 23 Mar 2026] Title:Suiren-1.0 Technical Report: A Family of Molecular Foundation Models Authors:Junyi An, Xinyu Lu, Yun-Fei Shi, Li-Cheng Xu, Nannan Zhang, Chao Qu, Yuan Qi, Fenglei Cao View a PDF of the paper titled Suiren-1.0 Technical Report: A Family of Molecular Foundation Models, by Junyi An and 7 other authors View PDF HTML (experimental) Abstract:We introduce Suiren-1.0, a family of molecular foundation models for the accurate modeling of diverse organic systems. Suiren-1.0 comprising three specialized variants (Suiren-Base, Suiren-Dimer, and Suiren-ConfAvg) is integrated within an algorithmic framework that bridges the gap between 3D conformational geometry and 2D statistical ensemble spaces. We first pre-train Suiren-Base (1.8B parameters) on a 70M-sample Density Functional Theory dataset using spatial self-supervision and SE(3)-equivariant architectures, achieving robust performance in quantum property prediction. Suiren-Dimer extends this capability through continued pre-training on 13.5M intermolecular interaction samples. To enable efficient downstream application, we propose Conformation Compression Distillation (CCD), a diffusion-based framework that distills complex 3D structural representations into 2D conformation-averaged representations. This yields the lightweight Suiren-ConfAvg, which generates high-fidelity representations from SMILES or molecular graphs. Our extensive evaluations d...