Chemprop — Machine Learning for Molecular Property Prediction

Message passing

Introduction

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.

Predicting

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".