Infrared spectra prediction using attention-based graph neural networks
Naseem Saquer, Razib Iqbal, Joshua D. Ellis, Keiichi Yoshimatsu
Abstract
In this work, we present attention-based graph neural networks to predict infrared (IR) spectra from chemical structures.
Topics & Concepts
Artificial neural networkGraphInfraredSpectral lineArtificial intelligencePattern recognition (psychology)Computer sciencePhysicsOpticsTheoretical computer scienceAstronomyInfrared Target Detection MethodologiesRemote-Sensing Image ClassificationSpectroscopy Techniques in Biomedical and Chemical Research