S3C-LLM: Skill-Code Guided Agentic Language Models for Spectrum-to-Structure Elucidation
Read the original on arXiv Machine Learning →The Flow has not summarised this story yet — read it at arXiv Machine Learning.
The Flow has not summarised this story yet — read it at arXiv Machine Learning.
arXiv:2603. 23101v3 Announce Type: replace Abstract: Intelligent spectroscopy serves as a pivotal element in AI-driven closed-loop scientific discovery, functioning as the critical bridge between matter structure and artificial intelligence.
arXiv:2607. 19406v1 Announce Type: new Abstract: Structural elucidation from Nuclear Magnetic Resonance (NMR) data remains a fundamental bottleneck across chemistry, materials science, and biology.
arXiv:2512. 19733v3 Announce Type: replace-cross Abstract: Molecular structure elucidation from spectroscopic data is a long-standing challenge in Chemistry, traditionally requiring expert interpretation.
arXiv:2608. 14720v1 Announce Type: cross Abstract: Following the molecular discovery and synthesis revolutions, scalable automated structure elucidation from routine spectroscopic data remains an outstanding challenge.
Nuclear Magnetic Resonance (NMR) spectroscopy is the gold standard for molecular structure elucidation, yet interpreting complex spectra for unknown molecules remains a bottleneck reliant on human expertise. While artificial intelligence has advanced this field, current methods face a critical trade-off: database retrieval cannot identify novel scaffolds, while de novo molecular structure elucidation models operate as black boxes, lacking the atom-level interpretability required for rigorous scientific validation.
arXiv:2607. 19816v1 Announce Type: cross Abstract: Determining molecular structures from spectroscopic data remains fundamentally challenging because the inverse problem is intrinsically underdetermined: individual spectra are sparse, low-dimensional, and encode only partial structural evidence relative to the vast space of possible molecules.