Fig. 7: Illustration of message passing and node representation updates in a GNN layer. | Communications Chemistry

Fig. 7: Illustration of message passing and node representation updates in a GNN layer.

From: TransPeakNet for solvent-aware 2D NMR prediction via multi-task pre-training and unsupervised learning

Fig. 7

A For a given center atom in a molecular graph, the local environment contains the neighborhood atom that is directly bonded to the center atom. B For a center node (v), initial random representations are assigned to this node, its neighboring nodes (u1, u2, u3), and their connecting bonds (\({e}_{{u}_{1},v}\), \({e}_{{u}_{2},v}\), \({e}_{{u}_{3},v}\)). C Message Passing and node update. Representations of all neighboring nodes and edges are aggregated and integrated to form a message to the center node. The representation of the center node is then updated to incorporate this message and information from its previous state.

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