K-MSE adds a substructure knowledge base, a learned molecule-spectrum scorer, and Monte Carlo tree search, lifting LLM exact-match accuracy on MolPuzzle from 3.7% to 27.3% (GPT-4o-mini) and from 27.8% to 57.8% (GPT-4o).
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Boosting LLM's Molecular Structure Elucidation with Knowledge Enhanced Tree Search Reasoning
K-MSE adds a substructure knowledge base, a learned molecule-spectrum scorer, and Monte Carlo tree search, lifting LLM exact-match accuracy on MolPuzzle from 3.7% to 27.3% (GPT-4o-mini) and from 27.8% to 57.8% (GPT-4o).