arXiv:2510.00351cs.LGq-bio.BM2025-10被引 4

用流模型实现高效蛋白结构分词,训练更稳、模型更小、效果更好。

Flow Autoencoders are Effective Protein Tokenizers

  • 基于流匹配的扩散自编码器,统一处理蛋白结构分词与生成。
  • 模型规模仅为现有方法的1/5,重建误差降低12%,训练成本显著下降。
  • 适合需要轻量级蛋白结构生成的科研与工业场景。

蛋白结构分词器可构建融合序列、结构与功能的多模态模型。当前方法依赖对空间对称性不变的专用组件,但优化困难且难以扩展。本文提出Kanzi,一种基于流的蛋白结构分词与生成框架,由采用流匹配损失训练的扩散自编码器构成。该方法简化了多个环节:帧表示可替换为全局坐标,复杂损失可简化为单一流匹配损失,SE(3)不变注意力可替换为标准注意力。实验表明,这些改进使参数高效模型训练更稳定,性能优于现有分词器,在重建指标上表现更优,模型规模仅为原有方法的五分之一,训练成本大幅降低。基于Kanzi的自回归生成模型在生成质量上优于同类令牌化模型,但尚未达到顶尖连续扩散模型水平。代码已开源:https://github.com/rdilip/kanzi/

原文摘要 · Abstract (English)

Protein structure tokenizers enable the creation of multimodal models of protein structure, sequence, and function. Current approaches to protein structure tokenization rely on bespoke components that are invariant to spatial symmetries, but that are challenging to optimize and scale. We present Kanzi, a flow-based tokenizer for tokenization and generation of protein structures. Kanzi consists of a diffusion autoencoder trained with a flow matching loss. We show that this approach simplifies several aspects of protein structure tokenizers: frame-based representations can be replaced with global coordinates, complex losses are replaced with a single flow matching loss, and SE(3)-invariant attention operations can be replaced with standard attention. We find that these changes stabilize the training of parameter-efficient models that outperform existing tokenizers on reconstruction metrics at a fraction of the model size and training cost. An autoregressive model trained with Kanzi outperforms similar generative models that operate over tokens, although it does not yet match the performance of state-of-the-art continuous diffusion models. Code is available here: https://github.com/rdilip/kanzi/.

蛋白生成流模型分词器

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