Project

Deep learning based quantum chemistry: Molecular structure predicted from IR spectra alone.

Goal: Maximize prediction accuracy of chemical formula and molecular structure based solely on infrared spectrum. Initially this is confined to relatively small organic molecules (<11 carbon atoms), using Tensorflow and Keras as a deep learning framework. For training for organic molecules <~400 Da, currently expanding the IR + structure database into >> 1000.

Updates
0 new
0
Recommendations
0 new
0
Followers
0 new
7
Reads
0 new
27

Project log

Kevin Ferguson
added a project goal
Maximize prediction accuracy of chemical formula and molecular structure based solely on infrared spectrum. Initially this is confined to relatively small organic molecules (<11 carbon atoms), using Tensorflow and Keras as a deep learning framework. For training for organic molecules <~400 Da, currently expanding the IR + structure database into >> 1000.