One of the shared, fundamental goals of most chemistry researchers is the need to predict a molecule's properties, such as ...

Using machine learning resulted in notable reductions in RMSE and MAE and increased EV for aerosol types such as OA, BC, sulfate, nitrate, and ammonium.

More information: Taichi Masuda et al, Neural network ensembles for band gap prediction, Computational Materials Science (2024). DOI: 10.1016/j.commatsci.2024.113327 Provided by Kyoto University ...