arXiv:2607.03787cs.AIcs.CE2026-07被引 2

开源模型实现精准蛋白共折叠,推动药物设计从结构预测迈向智能设计。

Folding, Reasoning, and Scaling with Open-source Drug Discovery Engine

论文配图:Folding, Reasoning, and Scaling with Open-source Drug Discovery Engine
图 1 · 摘自论文原文
  • 基于原子级架构与联合折叠机制,构建可扩展的生物分子推理框架。
  • 达到IsoDDE水平的共折叠精度,支持复杂分子复合物结构预测。
  • 适合生物医药研究者、AI制药团队及开源生态参与者使用。

准确建模生物分子相互作用是生物学和治疗发现的核心瓶颈。本文提出开放源码的全原子生物分子基础模型Open Drug Discovery Engine(OpenDDE),以共折叠为切入点,构建可扩展的AI驱动药物发现引擎。不同于将结构预测视为孤立终点,OpenDDE被设计为跨生物分子复合物的序列-结构-功能关系共享推理层,不仅支持当前复杂结构预测,更可拓展至从头设计、亲和力估算、结构条件优化等任务。OpenDDE融合全原子架构、原子潜在推理、推理优化与大规模数据处理技术,在可复现且开放获取的框架内实现了IsoDDE级别的共折叠精度。我们还识别出共折叠模型的两条规模化规律方向,揭示通过数据、模型、推理与训练规模提升的实用路径。通过发布训练代码、推理管道、检查点与基准测试,OpenDDE致力于降低前沿生物分子智能门槛,加速全球协作,为下一代药物发现系统奠定开放基础,推动从分子结构预测向治疗候选物设计、评分与优化演进。

原文摘要 · Abstract (English)

Accurately modeling biomolecular interactions is a central bottleneck in biology and therapeutic discovery. Here, we introduce Open Drug Discovery Engine (OpenDDE), an open-source, all-atom biomolecular foundation model that uses co-folding as the entry point to a scalable AI-driven drug discovery engine. Rather than treating structure prediction as an isolated endpoint, OpenDDE is designed as a shared structural reasoning layer for modeling sequence-structure-function relationships across biomolecular complexes, enabling complex structure prediction today while providing a foundation for de novo design, affinity estimation, structure-conditioned optimization, and more. OpenDDE integrates advances in all-atom architecture, atomic latent reasoning, inference optimization, and large-scale data processing to achieve IsoDDE-level co-folding accuracy within a reproducible and openly accessible framework. We also identify two scaling-law directions for co-folding models, revealing practical routes for continued improvement through data, model, inference, and training scaling. By releasing training code, inference pipelines, checkpoints, and benchmarks, OpenDDE aims to democratize access to frontier biomolecular intelligence, accelerate global collaboration, and lay an open foundation for next-generation drug discovery systems that can move from predicting molecular structures toward designing, scoring, and optimizing therapeutic candidates for human health.

药物发现蛋白质折叠AI制药开源模型

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