where the reconstruction loss of cages, L recon , is the weighted sum of the reconstruction loss term of the BB1 skeleton, L GRU , and a reconstruction loss term of the BB2 skeleton and the reaction type, L M LP . L KL is a KL divergence term regularised by an adjustable parameter, β. The combination of L recon and L KL terms form the evidence lower bound (ELBO), defined as the loss term for the VAE training. L prop is the loss for the training of the property predictor. The balance of the VAE and property predictor during the training is modified by γ. Due to the limited size of labelled data, the masked form of the predictive loss, L prop , was used to enable the semi-supervised training of the property predictor on labelled data only.