RamanGPT uses an ALIGNN model for structure-to-spectrum prediction and a fine-tuned LLM for spectrum-to-structure recovery on inorganic crystals, reporting specific performance numbers on held-out computational data and one experimental example.
arXiv preprint arXiv:2310.14029 , year=
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LLMs accelerate research workflows from idea generation to writing but introduce challenges like hallucination, bias, opacity, and ten systemic risks requiring new governance frameworks.
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RamanGPT: Bidirectional Mapping Between Crystal Structures and Raman Spectra with Graph Neural Networks and Generative Transformers
RamanGPT uses an ALIGNN model for structure-to-spectrum prediction and a fine-tuned LLM for spectrum-to-structure recovery on inorganic crystals, reporting specific performance numbers on held-out computational data and one experimental example.