Infrared Spectra Prediction for Diazo Groups Utilizing a Machine Learning Approach with Structural Attention Mechanism

Infrared (IR) spectroscopy is a pivotal technique in chemical research for elucidating molecular structures and dynamics through vibrational and rotational transitions. However, the intricate molecular fingerprints characterized by unique vibrational and rotational patterns present substantial analytical challenges. Here, we present a machine learning approach employing a Structural Attention Mechanism tailored to enhance the prediction and interpretation of infrared spectra, particularly for diazo compounds. Our model distinguishes itself by honing in on chemical information proximal to functional groups, thereby significantly bolstering …

attention challenges cs.ai cs.lg dynamics fingerprints machine machine learning patterns physics.chem-ph pivotal prediction research spectroscopy through transitions