With conventional methods, it is extremely time-consuming to calculate the spectral fingerprint of larger molecules. But this is a prerequisite for correctly interpreting experimentally obtained data.

The graphical neural network GNN receives small molecules as input with the task of determining their spectral responses. By matching them with the known spectra, the GNN programme learns to calculate ...

Learn about the most prominent types of modern neural networks such as feedforward, recurrent, convolutional, and transformer networks, and their use cases in modern AI. Neural networks are the ...

"Macromolecules but also quantum dots, which often consist of thousands of atoms, can hardly be calculated in advance using conventional methods such as DFT," says PD Dr. Annika Bande at HZB. With her ...