Sparse Bayesian learning (SBL) can be implemented with low complexity based on the approximate message passing (AMP) algorithm. However, it does not work well for a generic measurement matrix, which may cause AMP to diverge. Damped has been used SBL alleviate problem at cost of reducing convergence speed. In this work, we propose new algorithm structured variational inference, leveraging unitar...

Infrared (IR) spectroscopy remains an important tool for chemical characterization and identification. Chemprop-IR has been developed as a software package the prediction of IR spectra through use machine learning. This work serves dual purpose providing trained general-purpose model with ease framework training new models. In Chemprop-IR, molecules are encoded using directed message passing ne...