there’s things so specific that you never get to know them and if you do you are not able to retrieve unless you have noted down its name or some keyword

“neural networks applied to computed molecular fingerprints or expert-crafted descriptors and graph convolutional neural networks that construct a learned molecular representation by operating on the graph structure of the molecule.”

from here https://pubs.acs.org/doi/abs/10.1021/acs.jcim.9b00237

more AI and drug discovery though