Vib2Conf achieves over 95% top-1 recall on standard spectrum-to-structure benchmarks and 82% recall for distinguishing near-isomeric 3D conformers differing by only ~1 Å RMSD.
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Vib2Conf: AI-driven discrimination of molecular conformations from vibrational spectra
Vib2Conf achieves over 95% top-1 recall on standard spectrum-to-structure benchmarks and 82% recall for distinguishing near-isomeric 3D conformers differing by only ~1 Å RMSD.