Kexin Huang

Hi, is the demo code working on your end? or can you send the script?

Hi yes, without convert_y, it is in pKd, and with convert_y, it is the raw score. But in both cases, the rank should be the same.

Thanks Vishal! We would love to work with you on this new ADME task! Let us know how we can help

Hi Mehdi, thank you for the PR! Did you do any test to see if it works across all the case studies? There are too many changes so i will...

wait, what does not work? can you give a script?

I see indeed. The new bindingDB dataset has some big molecule and the MPNN does not support that. I update it to 'CNN' you can test it out. Ideally, it...

That's weird, I must have stored the wrong model. Let me double-check and I will upload the correct model.

Hey it seems this model is wrong. You can use "MPNN_CNN_BindingDB_IC50" instead. It is trained on a much larger training set (~10^5 -> 10^6) and should have higher quality. Do...

Hey, it is using the past version 2020m2. There should be some minor difference with the current most up to date version regarding the number of training points.

No problem! Did you mean you are managed to train the model? If so, would be great to share with me ([email protected]), thanks!