arXiv:2509.23986cs.AI2025-09被引 2

TusoAI用AI自动优化科学计算方法,加速科研发现。

TusoAI: Agentic Optimization for Scientific Methods

  • 构建领域知识树,通过迭代优化生成并改进科学计算方法
  • 在单细胞测序和卫星监测任务中超越现有顶尖方法
  • 适合需要快速开发或改进计算工具的科研人员

科学发现常因手动开发复杂实验数据分析工具而受阻。此类工具开发成本高、耗时长,需科学家反复查阅文献、验证假设并实现高效代码。大语言模型(LLMs)在整合文献、推理数据和生成领域代码方面表现突出,为加速计算方法开发带来新可能。现有基于LLM的系统要么仅用于使用已有方法进行分析,要么专注于通用机器学习模型,未能有效融合科学领域的非结构化知识。本文提出TusoAI,一种自主代理式AI系统,可接收科学任务描述与评估函数,自动开发并优化计算方法。TusoAI将领域知识融入知识树表示,执行迭代的领域特定优化与模型诊断,提升候选方案性能。综合基准测试表明,TusoAI在单细胞RNA-seq数据去噪和卫星地球监测等多样任务中优于当前最优专家方法、MLE代理及科学AI代理。将其应用于遗传学两个关键开放问题,不仅改进了现有计算方法,还发现了9个自身免疫疾病与T细胞亚型的新关联,以及7个此前未报告的疾病突变与其靶基因的联系。代码已公开于https://github.com/Alistair-Turcan/TusoAI。

原文摘要 · Abstract (English)

Scientific discovery is often slowed by the manual development of computational tools needed to analyze complex experimental data. Building such tools is costly and time-consuming because scientists must iteratively review literature, test modeling and scientific assumptions against empirical data, and implement these insights into efficient software. Large language models (LLMs) have demonstrated strong capabilities in synthesizing literature, reasoning with empirical data, and generating domain-specific code, offering new opportunities to accelerate computational method development. Existing LLM-based systems either focus on performing scientific analyses using existing computational methods or on developing computational methods or models for general machine learning without effectively integrating the often unstructured knowledge specific to scientific domains. Here, we introduce TusoAI , an agentic AI system that takes a scientific task description with an evaluation function and autonomously develops and optimizes computational methods for the application. TusoAI integrates domain knowledge into a knowledge tree representation and performs iterative, domain-specific optimization and model diagnosis, improving performance over a pool of candidate solutions. We conducted comprehensive benchmark evaluations demonstrating that TusoAI outperforms state-of-the-art expert methods, MLE agents, and scientific AI agents across diverse tasks, such as single-cell RNA-seq data denoising and satellite-based earth monitoring. Applying TusoAI to two key open problems in genetics improved existing computational methods and uncovered novel biology, including 9 new associations between autoimmune diseases and T cell subtypes and 7 previously unreported links between disease variants linked to their target genes. Our code is publicly available at https://github.com/Alistair-Turcan/TusoAI.

科学计算AI代理基因组学自动化建模

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