DynaReason-Pro：将蛋白质动态构象与功能预测关联起来
Beyond Static Structures: Linking Protein Dynamics to Function via DynaReason-Pro
AI 导读
研究者提出 DynaReason-Pro，首个从构象系综联合预测 GO 条目并生成自然语言功能解释的框架，针对依赖序列或单一静态结构的蛋白功能预测方法。该框架在 Protein Ensemble Database（PED）构建的 IDP 基准上评估，采用序列与结构簇不相交的划分以防止数据泄漏。分层评估显示其在高构象变异性区间收益最明显。
正文 · 原文
Abstract:Intrinsically disordered proteins (IDPs) carry out their functions through heterogeneous conformational ensembles that reflect their dynamics, yet most protein function prediction methods rely on sequence or a single static structure. To this end, we introduce DynaReason-Pro, the first framework to jointly predict GO terms from conformational ensembles and generate natural-language functional rationales. We evaluate DynaReason-Pro on a curated IDP benchmark from the Protein Ensemble Database (PED), with sequence- and structure-cluster-disjoint splits to prevent data leakage. Variability-stratified evaluation shows the clearest gains in the high-conformational-variability regime.
| Subjects: | Artificial Intelligence (cs.AI) |
| Cite as: | arXiv:2610.33804 [cs.AI] |
| (or arXiv:2610.33804v1 [cs.AI] for this version) | |
| https://doi.org/10.48550/arXiv.2610.33804 arXiv-issued DOI via DataCite (pending registration) |
Submission history
From: Zhaokang Liang [view email]
[v1]
Sat, 24 Oct 2026 17:07:51 UTC (2,030 KB)
来源：arXiv cs.AI · arxiv.org