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.. Dataset |
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.. _QM8: https://arxiv.org/pdf/1703.00564.pdf |
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.. _QM9: https://arxiv.org/pdf/1703.00564.pdf |
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.. _BBBP: https://arxiv.org/pdf/1703.00564.pdf |
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.. _Tox21: https://arxiv.org/pdf/1703.00564.pdf |
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.. _ToxCast: https://arxiv.org/pdf/1703.00564.pdf |
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.. _SIDER: https://arxiv.org/pdf/1703.00564.pdf |
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.. _ClinTox: https://arxiv.org/pdf/1703.00564.pdf |
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.. _MUV: https://arxiv.org/pdf/1703.00564.pdf |
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.. _HIV: https://arxiv.org/pdf/1703.00564.pdf |
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.. _BACE: https://arxiv.org/pdf/1703.00564.pdf |
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.. _ChEMBL: https://pubmed.ncbi.nlm.nih.gov/30155234/ |
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.. _ZINC250k: https://pubs.acs.org/doi/pdfplus/10.1021/ci3001277 |
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.. _ZINC2M: https://pubs.acs.org/doi/10.1021/acs.jcim.5b00559 |
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.. _ZINC15: https://pubs.acs.org/doi/10.1021/acs.jcim.5b00559 |
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.. _USPTO50k: https://aspace.repository.cam.ac.uk/bitstream/handle/1810/244727/lowethesis.pdf |
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.. _FB15k: http://papers.nips.cc/paper/5071-translating-embeddings-for-modeling-multi-relational-data.pdf |
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.. _FB15k-237: https://www.aclweb.org/anthology/W15-4007 |
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.. _WN18: http://papers.nips.cc/paper/5071-translating-embeddings-for-modeling-multi-relational-data.pdf |
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.. _WN18RR: https://www.aaai.org/ocs/index.php/AAAI/AAAI18/paper/download/17366/15884 |
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.. Graph Neural Networks |
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.. _NFP: https://papers.nips.cc/paper/5954-convolutional-networks-on-graphs-for-learning-molecular-fingerprints.pdf |
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.. _GCN: https://arxiv.org/pdf/1609.02907.pdf |
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.. _GAT: https://arxiv.org/pdf/1710.10903.pdf |
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.. _ENN-S2S: https://arxiv.org/pdf/1704.01212.pdf |
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.. _SchNet: https://aip.scitation.org/doi/pdf/10.1063/1.5019779 |
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.. _GIN: https://arxiv.org/pdf/1810.00826.pdf |
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.. _RGCN: https://arxiv.org/abs/1703.06103.pdf |
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.. _ChebNet: https://arxiv.org/pdf/1606.09375.pdf |
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.. Differentiable Graph Pooling |
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.. _DiffPool: https://papers.nips.cc/paper/2018/file/e77dbaf6759253c7c6d0efc5690369c7-Paper.pdf |
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.. _MinCutPool: http://proceedings.mlr.press/v119/bianchi20a/bianchi20a.pdf |
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.. Readout Layers |
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.. _Set2Set: https://arxiv.org/pdf/1511.06391.pdf |
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.. Normalization Layers |
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.. _PairNorm: https://openreview.net/pdf?id=rkecl1rtwB |
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.. Readout Layers |
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.. _Set2Set: https://arxiv.org/pdf/1511.06391.pdf |
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.. Normalization Layers |
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.. _PairNorm: https://openreview.net/pdf?id=rkecl1rtwB |
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.. Pretrained molecular representations |
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.. _EdgePred: https://arxiv.org/pdf/1706.02216.pdf |
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.. _InfoGraph: https://arxiv.org/pdf/1908.01000.pdf |
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.. _AttrMasking: https://arxiv.org/pdf/1905.12265.pdf |
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.. _ContextPred: https://arxiv.org/pdf/1905.12265.pdf |
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.. De Novo Molecule Design |
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.. _GCPN: https://papers.nips.cc/paper/7877-graph-convolutional-policy-network-for-goal-directed-molecular-graph-generation.pdf |
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.. _GraphAF: https://arxiv.org/pdf/2001.09382.pdf |
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.. Retrosynthesis |
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.. _G2Gs: https://arxiv.org/pdf/2003.12725.pdf |
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.. Protein Representation Learning |
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.. _TAPE: https://proceedings.neurips.cc/paper/2019/file/37f65c068b7723cd7809ee2d31d7861c-Paper.pdf |
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.. _ProteinCNN: https://arxiv.org/pdf/2011.03443.pdf |
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.. _ESM: https://www.biorxiv.org/content/10.1101/622803v1.full.pdf |
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.. _GearNet: https://arxiv.org/pdf/2203.06125.pdf |
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.. Knowledge Graph Reasoning |
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.. _TransE: http://papers.nips.cc/paper/5071-translating-embeddings-for-modeling-multi-relational-data.pdf |
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.. _DistMult: https://arxiv.org/pdf/1412.6575.pdf |
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.. _ComplEx: http://proceedings.mlr.press/v48/trouillon16.pdf |
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.. _SimplE: https://papers.nips.cc/paper/7682-simple-embedding-for-link-prediction-in-knowledge-graphs.pdf |
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.. _RotatE: https://arxiv.org/pdf/1902.10197.pdf |
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.. _KBGAT: https://www.aclweb.org/anthology/P19-1466.pdf |
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.. _NeuralLP: https://papers.nips.cc/paper/2017/file/0e55666a4ad822e0e34299df3591d979-Paper.pdf |