ac932c665b0a06ea9e222136351f52b5d6772ed0,examples/pytorch/jtnn/jtnn/mpn.py,DGLMPN,forward,#DGLMPN#Any#,128

Before Change

        mol_graph = self.run(mol_graph, mol_line_graph)
        mol_graph_list = unbatch(mol_graph)
        g_repr = torch.stack([g.get_n_repr()["h"].mean(0) for g in mol_graph_list], 0)

        self.n_samples_total += n_samples
        self.n_nodes_total += n_nodes
        self.n_edges_total += n_edges

After Change

        mol_line_graph = mol_graph.line_graph(backtracking=False, shared=True)

        n_nodes = mol_graph.number_of_nodes()
        n_edges = mol_graph.number_of_edges()

        mol_graph = self.run(mol_graph, mol_line_graph)

Instances