Deal all,
This week-end a new paper comes using Xception + DNN “dual” model. Be imaginative…
The dataset is available (4040 molecules) mixing Perfumery and Flavor descriptors (not like us).
You really should implement it. My only concern is the speed of Xception in keras (https://github.com/Abdulk084/Chemception), maybe Kekulescope in pytorch is faster (https://github.com/isidroc/kekulescope/).
https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.0c01288
An important point, authors did not give the negative (“odorless”) compounds. I would really suggest to add them too (but you have to go to pubchem and grab those 1229 molecules). We all know that it’s very important.
Sharp “descriptor” is not an olfaction term so you can remove it!
Good luck for the last round!
Guillaume