构建750亿词的化学通用数据集,助力AI学习化学知识
ChemPile: A 250GB Diverse and Curated Dataset for Chemical Foundation Models
- 整合多种化学数据形式,覆盖从基础到专业的学习路径
- 包含750亿词的高质量化学文本与多模态内容
- 适合训练化学大模型,支持研究与教育应用
基础模型在多个科学领域取得显著成功,但其在化学领域的影响力受限于缺乏多样、大规模且高质量的数据集。本文提出ChemPile,一个开放的化学数据集,包含超过750亿个词的经专家精心筛选的化学数据,专为训练和评估化学科学中的通用模型而设计。该数据集模拟人类学化学的历程——从基础知识到专业技能,涵盖结构化数据(如SMILES、SELFIES、IUPAC名称、InChI、分子图像)、科学与教育文本、可执行代码及化学图像等多模态内容。ChemPile融合了基础认知(教科书、讲义)、专业深度(科研论文、语言接口数据)、视觉理解(分子结构图)和高级推理(解题过程与代码),反映化学家通过多样化学习材料发展的过程。数据集经过数百小时专家校准,既涵盖基础概念,也体现领域复杂性。我们提供标准化的训练、验证和测试划分,支持可靠基准测试。ChemPile已通过HuggingFace开源,采用一致API、宽松许可和详细文档。期望ChemPile能成为化学人工智能的催化剂,推动下一代化学基础模型的发展。
原文摘要 · Abstract (English)
Foundation models have shown remarkable success across scientific domains, yet their impact in chemistry remains limited due to the absence of diverse, large-scale, high-quality datasets that reflect the field's multifaceted nature. We present the ChemPile, an open dataset containing over 75 billion tokens of curated chemical data, specifically built for training and evaluating general-purpose models in the chemical sciences. The dataset mirrors the human learning journey through chemistry -- from educational foundations to specialized expertise -- spanning multiple modalities and content types including structured data in diverse chemical representations (SMILES, SELFIES, IUPAC names, InChI, molecular renderings), scientific and educational text, executable code, and chemical images. ChemPile integrates foundational knowledge (textbooks, lecture notes), specialized expertise (scientific articles and language-interfaced data), visual understanding (molecular structures, diagrams), and advanced reasoning (problem-solving traces and code) -- mirroring how human chemists develop expertise through diverse learning materials and experiences. Constructed through hundreds of hours of expert curation, the ChemPile captures both foundational concepts and domain-specific complexity. We provide standardized training, validation, and test splits, enabling robust benchmarking. ChemPile is openly released via HuggingFace with a consistent API, permissive license, and detailed documentation. We hope the ChemPile will serve as a catalyst for chemical AI, enabling the development of the next generation of chemical foundation models.
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