Fig. 1
From: Improving chemical reaction yield prediction using pre-trained graph neural networks
Three-phase procedure for training the prediction model with MolDescPred: (a) Molecular descriptors embedded in a reduced dimensionality are assigned as pseudo-labels to molecules in the pre-training dataset; (b) A GNN is pre-trained to predict the pseudo-label of each molecule in the pre-training dataset; (c) After initializing the GNN parameters with the pre-trained ones, the prediction model is fine-tuned using the training dataset for the target task