利用ToolUniverse實現AI科學家的民主化

摘要

AI科學家正在崛起，作為發現過程中的協作夥伴，這些計算系統的構建仍面臨挑戰，因為它們是定制化的，依賴於僵化的工作流程，並且缺乏將工具、數據和分析統一於共同生態系統的共享環境。在組學領域，統一的生態系統通過實現互操作性、重用性和社區驅動的開發，已經轉變了研究方式；AI科學家同樣需要類似的基礎設施。我們推出了ToolUniverse，這是一個生態系統，旨在從任何語言或推理模型中構建AI科學家，無論是開源還是閉源。TOOLUNIVERSE標準化了AI科學家識別和調用工具的方式，集成了超過600個機器學習模型、數據集、API和科學包，用於數據分析、知識檢索和實驗設計。它自動優化工具接口以確保AI科學家的正確使用，根據自然語言描述創建新工具，迭代優化工具規格，並將工具組合成自主的工作流程。在高膽固醇血症的案例研究中，ToolUniverse被用來創建一個AI科學家，以識別一種具有良好預測特性的藥物強效類似物。開源的ToolUniverse可在https://aiscientist.tools獲取。

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.

利用ToolUniverse實現AI科學家的民主化

Democratizing AI scientists using ToolUniverse

摘要

Support