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Found 2 papers, 1 papers with code
Molecular Property Prediction Based on Graph Structure Learning
Following that, we conduct graph structure learning on the MSG (i. e., molecule-level graph structure learning) to get the final molecular embeddings, which are the results of fusing both GNN encoded molecular representations and the relationships among molecules, i. e., combining both intra-molecule and inter-molecule information.
Activity Cliff Prediction: Dataset and Benchmark
In this paper, we first introduce ACNet, a large-scale dataset for AC prediction.
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