arXiv:2507.11839cs.LGq-bio.QM2025-07被引 5

轻量版蛋白质结构预测模型,效率提升显著且精度损失极小。

Protenix-Mini: Efficient Structure Predictor via Compact Architecture, Few-Step Diffusion and Switchable pLM

  • 用两步常微分方程采样替代多步扩散采样,降低计算开销。
  • 移除冗余模块后模型复杂度大幅下降,性能仅降1至5%。
  • 适合资源受限场景下的高精度蛋白结构预测应用。

轻量化推理对生物分子结构预测及下游任务至关重要,有助于实现高效部署和大规模应用中的推理时扩展。本文通过多项关键改进解决模型效率与精度之间的平衡问题:1)将多步AF3采样器替换为少步常微分方程(ODE)采样器,显著降低扩散模块的推理计算开销;2)在开源Protenix框架中,部分pairformer或扩散Transformer块对最终结构预测无贡献,为架构剪枝与轻量化重设计提供机会;3)引入ESM模块替代传统MSA模块,减少MSA预处理时间。基于这些洞察,我们提出Protenix-Mini,一个专为高效蛋白结构预测设计的紧凑优化模型。该版本采用更高效的两步ODE采样策略,并通过移除冗余Transformer组件与优化采样流程,显著降低模型复杂度,仅带来轻微精度下降。在基准数据集上的评估显示,其预测保真度高,相比全尺寸模型性能仅下降1至5个百分点。因此,Protenix-Mini是计算资源受限但需高精度结构预测场景的理想选择。

原文摘要 · Abstract (English)

Lightweight inference is critical for biomolecular structure prediction and other downstream tasks, enabling efficient real-world deployment and inference-time scaling for large-scale applications. In this work, we address the challenge of balancing model efficiency and prediction accuracy by making several key modifications, 1) Multi-step AF3 sampler is replaced by a few-step ODE sampler, significantly reducing computational overhead for the diffusion module part during inference; 2) In the open-source Protenix framework, a subset of pairformer or diffusion transformer blocks doesn't make contributions to the final structure prediction, presenting opportunities for architectural pruning and lightweight redesign; 3) A model incorporating an ESM module is trained to substitute the conventional MSA module, reducing MSA preprocessing time. Building on these key insights, we present Protenix-Mini, a compact and optimized model designed for efficient protein structure prediction. This streamlined version incorporates a more efficient architectural design with a two-step Ordinary Differential Equation (ODE) sampling strategy. By eliminating redundant Transformer components and refining the sampling process, Protenix-Mini significantly reduces model complexity with slight accuracy drop. Evaluations on benchmark datasets demonstrate that it achieves high-fidelity predictions, with only a negligible 1 to 5 percent decrease in performance on benchmark datasets compared to its full-scale counterpart. This makes Protenix-Mini an ideal choice for applications where computational resources are limited but accurate structure prediction remains crucial.

蛋白结构轻量模型扩散模型高效推理

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