统一生成分子、晶体和蛋白质的单架构自编码器,突破跨域生成瓶颈。
SinAE: A Single-Architecture Flow-Matching Autoencoder for Cross-Domain Atomic Systems

- 用Transformer架构+流匹配解码,无需图、等变或领域专用模块
- 重建误差比之前方法降低数量级,实现跨域近无损重构
- 共享原子隐空间支持跨域迁移,适合多类型结构生成研究
小分子、晶体和蛋白质均可抽象为三维空间中的原子,但其生成流程在不同领域间割裂,各自依赖图结构、等变网络或基于坐标框架的模型。跨域训练可缓解数据稀缺问题,但直接在3D坐标空间生成难以兼顾三类系统的异质结构先验;且此前无一种潜在自编码器能在所有三类系统上同时实现无损与架构通用。本文提出SinAE,一种面向分子、晶体和蛋白质的单架构流匹配自编码器,采用标准Transformer编码器与解码器,不包含等变、图或领域特定操作。不同于要求编码器捕捉精细几何,SinAE将重建任务交由迭代式流匹配解码器完成,实现了跨域近无损重建,重构误差相较先前基线降低数量级。同一组词元级潜在表示可支持标准扩散Transformer先验,在分子、晶体和蛋白质生成基准上均取得强性能。联合分子-晶体训练显著提升两域表现,直接证明通过共享原子潜在空间实现跨域迁移的有效性。代码已开源:https://github.com/BlueWhaleLab/SinAE。
原文摘要 · Abstract (English)
Small molecules, crystals, and proteins all reduce to atoms in 3D space, yet their generative pipelines remain fragmented across domains, each with its Small molecules, crystals, and proteins all reduce to atoms in 3D space, yet their generative pipelines remain fragmented across domains, each with its own graph, equivariant, or frame-based architecture. Cross-domain training would mitigate per-domain data scarcity, but direct generation in 3D coordinate space cannot easily handle the heterogeneous structural priors of all three domains, and no prior latent autoencoder is simultaneously lossless and architecturally general across all three. We introduce SinAE, a single-architecture flow-matching autoencoder for molecules, crystals, and proteins, with vanilla Transformer encoder and decoder and no equivariant, graph, or domain-specific operators. Rather than requiring the encoder to capture fine-grained geometry, SinAE shifts the reconstruction burden into an iterative flow-matching decoder, achieving near-lossless reconstruction across domains and reducing reconstruction errors by orders of magnitude relative to prior latent baselines. The same per-token latent supports a standard Diffusion Transformer prior that reaches strong performance on molecular, crystal, and protein generation benchmarks. Joint molecule--crystal training strictly improves both domains, providing direct evidence of cross-domain transfer through a shared atomic latent. Code is available at https://github.com/BlueWhaleLab/SinAE .
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