molecular-graph-learning 5 machine-learning 2 molecule-generation 2 graph-learning 2 molecular-property-prediction 2 graph-neural-networks 2 graph 2 molecule 1 molecular-graph 1 ml 1 nmr-data 1 graph-convolutional-network 1 nmr-spectroscopy 1 cheminformatics 1 training-schedule 1 curriculum-learning 1 transformer-architecture 1 transformer 1 self-attention 1 pytorch 1 python 1 graphs 1 gnn 1 attention 1 molecule-property-prediction 1 knowledge-transfer 1 self-supervised-graph-learning 1 pretrained-graph-model 1 graph-representation-learning 1 graph-information-bottleneck 1 graph-foundation-model 1