通过ToolUniverse实现AI科学家的民主化

摘要

AI科学家正在构建作为发现过程中协作伙伴的计算系统。然而，这些系统的构建仍面临挑战，因为它们往往定制化程度高、依赖于固定工作流程，且缺乏将工具、数据和分析统一整合的共享环境。在组学领域，统一生态系统通过实现互操作性、重用性和社区驱动开发，已彻底改变了研究方式；AI科学家同样需要类似的基础设施。我们推出了ToolUniverse，这是一个支持从任何语言或推理模型（无论是开源还是闭源）构建AI科学家的生态系统。TOOLUNIVERSE标准化了AI科学家识别和调用工具的方式，集成了超过600个机器学习模型、数据集、API以及用于数据分析、知识检索和实验设计的科学软件包。它自动优化工具接口以确保AI科学家的正确使用，根据自然语言描述创建新工具，迭代优化工具规范，并将工具组合成自主工作流。在一项关于高胆固醇血症的案例研究中，ToolUniverse被用于创建一个AI科学家，成功识别出一种具有良好预测特性的药物类似物。开源版ToolUniverse可在https://aiscientist.tools获取。

English

AI scientists are emerging computational systems that serve as collaborative partners in discovery. These systems remain difficult to build because they are bespoke, tied to rigid workflows, and lack shared environments that unify tools, data, and analyses into a common ecosystem. In omics, unified ecosystems have transformed research by enabling interoperability, reuse, and community-driven development; AI scientists require comparable infrastructure. We present ToolUniverse, an ecosystem for building AI scientists from any language or reasoning model, whether open or closed. TOOLUNIVERSE standardizes how AI scientists identify and call tools, integrating more than 600 machine learning models, datasets, APIs, and scientific packages for data analysis, knowledge retrieval, and experimental design. It automatically refines tool interfaces for correct use by AI scientists, creates new tools from natural language descriptions, iteratively optimizes tool specifications, and composes tools into agentic workflows. In a case study of hypercholesterolemia, ToolUniverse was used to create an AI scientist to identify a potent analog of a drug with favorable predicted properties. The open-source ToolUniverse is available at https://aiscientist.tools.

通过ToolUniverse实现AI科学家的民主化

Democratizing AI scientists using ToolUniverse

摘要

Support