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Molecular property prediction is a fundamental task in the drug and material industries.
Pattern classification and scene analysis
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Most ligand-based classification benchmarks reward memorization rather than generalization
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Learning attributed graph representations with communicative message passing transformer
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Long-range interacting quantum systems
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Ogb-lsc: A large-scale challenge for machine learning on graphs
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Equivariant message passing for the prediction of tensorial properties and molecular spectra
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Fp-gnn: a versatile deep learning architecture for enhanced molecular property prediction
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Geometry-enhanced molecular representation learning for property prediction
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