Molecular Identification and Peak Assignment: Leveraging Multi-Level Multimodal Alignment on NMR

arXiv:2311.13817v2 Announce Type: replace
Abstract: Nuclear magnetic resonance (NMR) spectroscopy plays an essential role in deciphering molecular structure and dynamic behaviors. While AI-enhanced NMR prediction models hold promise, challenges still persist in tasks such as molecular retrieval, isomer recognition, and peak assignment. In response, this paper introduces a novel solution, Multi-Level Multimodal Alignment with Knowledge-Guided Instance-Wise Discrimination (K-M3AID), which establishes correspondences between two heterogeneous modalities: molecular graphs and NMR spectra. K-M3AID employs a dual-coordinated contrastive learning architecture with three key …

abstract alignment arxiv challenges cs.lg dynamic identification multimodal novel nuclear paper peak physics.chem-ph prediction prediction models q-bio.qm recognition retrieval role spectroscopy tasks type