Skip to main content
. Author manuscript; available in PMC: 2017 Aug 24.
Published in final edited form as: J Comput Aided Mol Des. 2016 Aug 24;30(8):595–608. doi: 10.1007/s10822-016-9938-8

Fig. 2.

Fig. 2

P → A operation. Px is a matrix containing features for atom pairs ab, ac, ad, etc. The vi are intermediate values obtained by applying f to features for a given atom pair. Applying g to the intermediate representations for all atom pairs involving a given atom (e.g. a) results in a new atom feature vector for that atom