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.

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 ...

“Neural networks are currently the most powerful tools in artificial intelligence,” said Sebastian Wetzel, a researcher at the Perimeter Institute for Theoretical Physics. “When we scale them up to ...

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 ...