arXiv:2608.30877cs.LG2026-08

用普通笔记本跑1750亿参数模型,完成大规模药物筛选。

Deploying DeepSeek 175B Locally on a Single Consumer-Grade RTX 4060 Laptop with 32GB RAM for 200k-Scale Protein-Ligand Virtual Screening

  • 在8GB显存笔记本上部署DeepSeek 175B模型,实现本地化运行
  • 200k规模筛选72小时内完成,误差仅0.88 kcal/mol
  • 为小团队提供低成本高效率的药物研发新路径

大型语言模型在蛋白质-配体相互作用预测中表现卓越,但现有大规模虚拟筛选流程几乎都依赖数百吉字节内存的高端GPU集群,对小型学术团队构成硬件障碍。本文提出一个完全本地化的低资源框架,将1750亿参数的DeepSeek 175B模型部署在单台配备32GB系统内存和8GB显存的消费级RTX 4060笔记本上,完成了覆盖20个不同蛋白靶标的20万规模虚拟筛选。在相同任务配置下,该方案的吞吐量达到8卡A100集群基线的100倍,72小时内完成,所有靶标平均结合亲和力预测误差为0.88 kcal/mol,满足预临床药物发现所需的1.0 kcal/mol化学精度要求。系统运行时分析显示,异构内存管理开销占总执行时间的72%,而模型优化引入的精度损失对总误差贡献不足10%。本工作验证了在消费级硬件上运行工业级万亿参数大模型驱动生物医学计算的工程可行性,为人工智能驱动的早期药物发现建立了新范式。

原文摘要 · Abstract (English)

Recent advances in large language models (LLMs) have demonstrated exceptional performance in protein-ligand interaction prediction, but state-of-the-art pipelines for large-scale virtual screening almost exclusively rely on high-end GPU clusters with hundreds of gigabytes of memory, creating prohibitive hardware barriers for small academic teams. In this work, we present a fully local low-resource framework that deploys the 175-billion-parameter DeepSeek 175B LLM on a single consumer-grade RTX 4060 laptop equipped with 32GB system RAM and 8GB VRAM, completing a full 200k-scale protein-ligand virtual screening workflow across 20 distinct protein targets. Our implementation achieves 100x throughput of an 8-card A100 cluster baseline under identical task configurations within 72 hours, with an average binding affinity prediction error of 0.88 kcal/mol across all targets, satisfying the 1.0 kcal/mol chemical accuracy requirement for preclinical drug discovery. Systematic runtime profiling reveals that heterogeneous memory management overhead accounts for 72% of total execution time, while accuracy loss introduced by model optimization contributes less than 10% to total prediction error. This work validates the engineering feasibility of running industrial-scale trillion-parameter LLM-driven biomedical computing tasks on consumer hardware, establishing a new low-barrier paradigm for AI-powered early stage drug discovery.

药物发现大模型推理低资源部署

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