SpectrumWorld: Artificial Intelligence Foundation for Spectroscopy

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Abstract
Deep learning holds immense promise for spectroscopy, yet research and evaluation in this emerging field often lack standardized formulations. To address this issue, we introduce SpectrumWorld, a unified infrastructure for AI-driven spectroscopy. SpectrumWorld consists of SpectrumLab, a pioneering unified platform designed to systematize and accelerate deep learning research in spectroscopy; SpectrumAnnotator, an annotation and curation module that generates high-quality benchmarks from limited seed data; and SpectrumVQA, a multi-layered benchmark suite covering 14 spectroscopic tasks and over 10 spectrum types, featuring spectra curated from over 1.2 million distinct chemical substances. Thorough empirical studies on SpectrumVQA with 23 cutting-edge multimodal LLMs reveal critical limitations of current approaches. We hope SpectrumWorld will serve as a crucial foundation for future advancements in deep learning-driven spectroscopy. Code is released at https://github.com/InternScience/SpectrumLab.
Funding Information
  • New Generation Artificial Intelligence-National Science and Technology Major Project (2025ZD0121802)

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