This website can be used to predict molecular properties using a Message Passing Neural Network (MPNN). In order to make predictions, an MPNN first needs to be trained on a dataset containing molecules along with known property values for each molecule. Once the MPNN is trained, it can be used to predict those same properties on any new molecules.
To train an MPNN, go to the Train page, upload a dataset or select a dataset which has already been uploaded, set the desired parameters, name the model, and then click "Train".
To make property predictions using, go to the Predict page, select the trained model checkpoint you want to use, upload or paste the molecules you would like to make predictions on, and then click "Predict".
If you wish to train or predict on a remote server, you can use SSH port-forwarding to run training/predicting on the remote server while viewing the website it locally. To do so, follow these instructions:
source activate <environment_name>
ssh -N -L 5000:localhost:5000 <remote_user>@<remote_host>