ReinventCommunity
ReinventCommunity copied to clipboard
MolecularAI
Hi, I reran the updated use case with the new drd2.pkl file and it gives the same error that it is not a valid scikit learn file. i believe this...
Thanks for your repo where I can learn how to use Reinvent. First of all, which notebook should I try first in terms of learning Reinvent? Do you have any...
Hi, I'm trying the ReinformentLearning notebook to test Reinvent 3.0, but when it tries to load the pickle file, it errors with: ``` Traceback (most recent call last): File "/progs/all/opensource/reinvent/3.0/miniconda3/lib/python3.7/site-packages/reinvent_scoring/scoring/score_components/standard/predictive_property_component.py",...
As shown in the title, When I try to open Data_Preparation.ipynb, Web page reminds me "Sorry, something went wrong."
Hi, It seems that the new Reinvent requires a parameter for the diversity filter called `bucket_size`, and it fails if it doesn't have it. Adding it to the input.json fixes...
Hello, I want to ask what is the meaning of the detected data in the Tensorboard? Except for molecular validity, the meaning of others is not very clear. Looking forward...
Hi! Thanks for this awesome collection! I was wondering what dataset exactly was used to train the model `random.prior.new`. I assume this is the version using data from ChEMBL with...
Hi, I was just wondering, where the DRD2 Model that is used in `Complete_Use-Case_DRD2_Demo` is from? Based on the description it seems to stem from the publication [here](https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00441-8#Sec33). However, I...
> Hi, Sir or Madam! When running the notebook transfer_learning_demo.ipynb, I met some problem. Firstly, after changing the path of files and python env, it threw the error as follow:...
Hello and thank you for the opensource repository. I was going through LinkInvent and wanted to train to try to train the model in a TL fashion with the dataset...
