Deep Convolutional Neural Networks for predicting highest priority functional group in organic molecules
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 m...
| Authors | Kunal Khatri, Vineet Mehta |
|---|---|
| Primary category | cs.LG |
| Published | 25 March 2026 |
| Last updated at source | 25 March 2026 |
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