DeepSPInN – deep reinforcement finding out for molecular construction prediction from infrared and 13C NMR spectra

Digital Discovery, 2024, 3,818-829
DOI: 10.1039/D4DD00008K, Paper

Open Access

&nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Sriram Devata, Bhuvanesh Sridharan, Sarvesh Mehta, Yashaswi Pathak, Siddhartha Laghuvarapu, Girish Varma, U. Deva Priyakumar
DeepSPInI is a deep reinforcement learning method that predicts the molecular structure when given infrared and ¹³C nuclear magnetic resonance spectra with an accuracy of 91.5%.
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