Infrared Spectra Prediction for Functional Group Region Utilizing a Machine Learning Approach with Structural Neighboring 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 neighboring mechanism tailored to enhance the prediction and interpretation of infrared spectra. Our model distinguishes itself by honing in on chemical information proximal to functional groups, thereby significantly bolstering the accuracy, robustness, and interpretability of spectral predictions. This method not only demystifies the correlations between infrared spectral features and molecular structures but also offers a scalable and efficient paradigm for dissecting complex molecular interactions.