Network files?
shubbey opened this issue · comments
Can you provide the trained network files for the gdb8 set, or are you keeping that closed? I have been testing your fantastic library for a slightly different test case and wanted to see how it would do on a trained network (since my computing resources are pretty limited at the moment). I see that the ASE_ANI github provides the network although I haven't been able to get their library to work here. Thanks.
We can work on providing one trained on gdb8 only if you'd like. It's been a while since we've worked exclusively with only gdb8 data, but I'll see what I can do.
That's fantastic, thanks much. I don't particularly need a gdb8-only set-- I was just interested in any trained networks you might have available so I can validate them with some of our own data. I just want to see if it gives results comparable to existing methods. The molecules we are looking at tend to be quite a bit larger than the ones in the dataset.
I saw those and would certainly use them, but it wasn't clear to me if they were in the same format as the network saved by your toolkit (which I am using with my own training for now). I'm also seeing several different network files in the 'training' and 'networks' sections of the site. I feel like I'm missing some documentation here. If it isn't too much trouble, could you point me in the right direction to use their data for validation with your library? Thanks!
They're not. AFAIK the roitberg ANI-1 model doesn't use tensorflow. You'd have to wait for us to release a trained model, or rent some servers on AWS to do it yourself :)
Ok, thanks for the update! I'll work with what I've got until I can play with your trained model(s).
Hey I realize that this project may not be active anymore, but if you still could provide the network files it would help me out! We are trying a different approach but I wanted to see how this compares. Thanks either way