Machine Learning

From the point of view of the platform, there is no difference between running a quantum chemistry or a machine learning code. They both take as input a molecule and some parameters, and return a conforming output. The main difference is that machine learning codes may not require the existence of a 3D structure, and can still operate when only string based formats such as InChI or SMILES are available. The server was extended to support the addition of molecules that have no 3D structure so that machine learning can be used more effectively within the platform as 3D coordinate generation can be quite expensive when considering high-throughput models.