[2603.23862] Deep Convolutional Neural Networks for predicting highest priority functional group in organic molecules

Computer Science > Machine Learning arXiv:2603.23862 (cs) [Submitted on 25 Mar 2026] Title:Deep Convolutional Neural Networks for predicting highest priority functional group in organic molecules Authors:Kunal Khatri, Vineet Mehta View a PDF of the paper titled Deep Convolutional Neural Networks for predicting highest priority functional group in organic molecules, by Kunal Khatri and 1 other authors View PDF HTML (experimental) Abstract:Our work addresses the problem of predicting the highest priority functional group present in an organic molecule. Functional Groups are groups of bound atoms that determine the physical and chemical properties of organic molecules. In the presence of multiple functional groups, the dominant functional group determines the compound's properties. Fourier-transform Infrared spectroscopy (FTIR) is a commonly used spectroscopic method for identifying the presence or absence of functional groups within a compound. We propose the use of a Deep Convolutional Neural Networks (CNN) to predict the highest priority functional group from the Fourier-transform infrared spectrum (FTIR) of the organic molecule. We have compared our model with other previously applied Machine Learning (ML) method Support Vector Machine (SVM) and reasoned why CNN outperforms it. Subjects: Machine Learning (cs.LG); Artificial Intelligence (cs.AI) Cite as: arXiv:2603.23862 [cs.LG]   (or arXiv:2603.23862v1 [cs.LG] for this version)   https://doi.org/10.48550/arXiv.2603.23862 ...