cs.AI updates on arXiv.org 10月21日 12:22
连续深度Evoformer:蛋白质结构预测新方法
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本文提出了一种基于连续深度神经网络的Evoformer模型,用于蛋白质结构预测,通过使用Neural ODE参数化代替离散块,降低了计算成本,同时保留了核心注意力机制,实现了高效且可解释的预测。

arXiv:2510.16253v1 Announce Type: cross Abstract: Recent advances in protein structure prediction, such as AlphaFold, have demonstrated the power of deep neural architectures like the Evoformer for capturing complex spatial and evolutionary constraints on protein conformation. However, the depth of the Evoformer, comprising 48 stacked blocks, introduces high computational costs and rigid layerwise discretization. Inspired by Neural Ordinary Differential Equations (Neural ODEs), we propose a continuous-depth formulation of the Evoformer, replacing its 48 discrete blocks with a Neural ODE parameterization that preserves its core attention-based operations. This continuous-time Evoformer achieves constant memory cost (in depth) via the adjoint method, while allowing a principled trade-off between runtime and accuracy through adaptive ODE solvers. Benchmarking on protein structure prediction tasks, we find that the Neural ODE-based Evoformer produces structurally plausible predictions and reliably captures certain secondary structure elements, such as alpha-helices, though it does not fully replicate the accuracy of the original architecture. However, our model achieves this performance using dramatically fewer resources, just 17.5 hours of training on a single GPU, highlighting the promise of continuous-depth models as a lightweight and interpretable alternative for biomolecular modeling. This work opens new directions for efficient and adaptive protein structure prediction frameworks.

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蛋白质结构预测 Evoformer Neural ODE
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