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arXiv 提交日期: 2026-06-23
📄 Abstract - Scalable Peptide Design via Memory-Efficient Equivariant Transformer

Target-specific peptide design requires sequence and structure co-design under full atom geometric constraints. Latent generative frameworks offer an effective route for this problem by compressing fine grained atomic structures into block level latent representations and performing conditional generation in a compact latent space. However, the scalability of such systems depends heavily on the geometric backbone used throughout their encoding, decoding, and denoising components. We introduce MEET (Memory Efficient Equivariant Transformer), an E(3) equivariant backbone for scalable atomistic peptide modeling. MEET maintains coupled invariant scalar and equivariant vector feature streams, while reformulating geometric computation around memory efficient attention. It initializes vector features through global coordinate aggregation, incorporates pairwise distances through augmented query and key dot products, and injects covalent bond information through sparse bond adaptation. Integrated into a VAE and latent diffusion pipeline for full atom peptide generation, MEET achieves linear memory scaling with atom count and improves generation quality over existing peptide design methods. Experiments on large scale AFDB derived datasets further show that the proposed backbone supports systematic model and data scaling, leading to better binding affinity, physical validity, and sample diversity.

顶级标签: machine learning model training model evaluation
详细标签: peptide design equivariant transformer equivariance latent diffusion data scaling 或 搜索:

可扩展的肽设计:基于内存高效的等变Transformer / Scalable Peptide Design via Memory-Efficient Equivariant Transformer


1️⃣ 一句话总结

本文提出了一种名为MEET的内存高效等变神经网络模型,能够在生成与特定靶点结合的肽分子时,同时考虑完整的三维原子结构和化学连接信息,并通过改进注意力机制大幅降低内存消耗,从而支持更大规模的分子设计任务,提升了生成肽的结合能力、物理合理性和多样性。

源自 arXiv: 2606.25006