mlsanityData to 14 Oct 2026

SpectrumWorld: Artificial Intelligence Foundation for Spectroscopy

arXiv 2508.01188 ↗First posted 2 Aug 2025cs.LG cs.AIcited by 2

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Abstract (arXiv)

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 SpectrumLab, a pioneering unified platform designed to systematize and accelerate deep learning research in spectroscopy. SpectrumLab integrates three core components: a comprehensive Python library featuring essential data processing and evaluation tools, along with leaderboards; an innovative SpectrumAnnotator module that generates high-quality benchmarks from limited seed data; and SpectrumBench, 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 SpectrumBench with 18 cutting-edge multimodal LLMs reveal critical limitations of current approaches. We hope SpectrumLab will serve as a crucial foundation for future advancements in deep learning-driven spectroscopy.

Key facts. Cited by 2 papers in the map (data through 14 Oct 2026). Builds on 17 of its 88 references that are in the map. First posted on arXiv 2 Aug 2025.

Builds on

17 of 88 references.

References · 17

  1. 2025Qwen2.5-VL Technical Reportcited by 5,587
  2. 2024GPT-4o System Cardcited by 4,588
  3. 2025InternVL3: Exploring Advanced Training and Test-Time Recipes for Open-Source Multimodal Modelscited by 1,834
  4. 2024Expanding Performance Boundaries of Open-Source Multimodal Models with Model, Data, and Test-Time Scalingcited by 1,599
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  6. 2025GLM-4.5V and GLM-4.1V-Thinking: Towards Versatile Multimodal Reasoning with Scalable Reinforcement Learningcited by 466
  7. 2024MassSpecGym: A benchmark for the discovery and identification of moleculescited by 38
  8. 2024Unraveling Molecular Structure: A Multimodal Spectroscopic Dataset for Chemistrycited by 31
  9. 2017Machine Learning Molecular Dynamics for the Simulation of Infrared Spectracited by 30
  10. 2017Deep Convolutional Neural Networks for Raman Spectrum Recognition: A Unified Solutioncited by 25
  11. 2024Accurate and efficient structure elucidation from routine one-dimensional NMR spectra using multitask machine learningcited by 21
  12. 2025ChemMLLM: Chemical Multimodal Large Language Modelcited by 17
5 more
  1. 2025MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectracited by 8
  2. 2025Artificial Intelligence in Spectroscopy: Advancing Chemistry from Prediction to Generation and Beyondcited by 6
  3. 2025DiffSpectra: Molecular Structure Elucidation from Spectra using Diffusion Modelscited by 5
  4. 2024NovoBench: Benchmarking Deep Learning-based De Novo Peptide Sequencing Methods in Proteomicscited by 3
  5. 2025Strategic priorities for transformative progress in advancing biology with proteomics and artificial intelligencecited by 1

Built on by

Cited by year (2026 to 14 Oct)

Citing papers per year: 2026: 2.

2 papers.

  1. 2026RamanBench: A Large-Scale Benchmark for Machine Learning on Raman Spectroscopycited by 3
  2. 2026MolP2SBench: Do LLMs Really Reason from Molecular Properties to Structure?cited by 0

Similar, not cited

Close in wording, no citation either way

  1. 2026SpecX: A Large-Scale Benchmark for Multi-Modal Spectroscopy and Cross-Paradigm Evaluation
  2. 2026S3C-LLM: Skill-Code Guided Agentic Language Models for Spectrum-to-Structure Elucidation
  3. 2026SpecXMaster Technical Report
  4. 2025General Intelligence-based Fragmentation (GIF): A framework for peak-labeled spectra simulation
  5. 2026GLACIER: Rethinking Mass Spectrum Prediction as an Object Detection Problem
  6. 2025LUMIR: an LLM-Driven Unified Agent Framework for Multi-task Infrared Spectroscopy Reasoning
  7. 2025DiffNMR: Advancing Inpainting of Randomly Sampled Nuclear Magnetic Resonance Signals
  8. 2025Accelerating Atomic Fine Structure Determination with Graph Reinforcement Learning