--- a +++ b/doc/source/paper.rst @@ -0,0 +1,233 @@ +Papers Implemented +================== + +.. include:: bibliography.rst + +Graph Representation Learning +----------------------------- + +Graph Neural Networks +^^^^^^^^^^^^^^^^^^^^^ + +1. `Convolutional Networks on Graphs for Learning Molecular Fingerprints <NFP_>`_ + + David Duvenaud, Dougal Maclaurin, Jorge Aguilera-Iparraguirre, Rafael Gómez-Bombarelli, Timothy Hirzel, Alán Aspuru-Guzik, Ryan P. Adams. NIPS 2015. + + :class:`NeuralFingerprintConv <torchdrug.layers.NeuralFingerprintConv>`, + :class:`NeuralFingerprint <torchdrug.models.NeuralFingerprint>` + +2. `Convolutional Neural Networks on Graphs with Fast Localized Spectral Filtering <ChebNet_>`_ + + Michaël Defferrard, Xavier Bresson, Pierre Vandergheynst. NIPS 2016. + + :class:`ChebyshevConv <torchdrug.layers.ChebyshevConv>`, + :class:`ChebyshevConvolutionalNetwork <torchdrug.models.ChebyshevConvolutionalNetwork>` + +3. `Semi-Supervised Classification with Graph Convolutional Networks <GCN_>`_ + + Thomas N. Kipf, Max Welling. ICLR 2017. + + :class:`GraphConv <torchdrug.layers.GraphConv>`, + :class:`GraphConvolutionalNetwork <torchdrug.models.GraphConvolutionalNetwork>` + +4. `Neural Message Passing for Quantum Chemistry <ENN-S2S_>`_ + + Justin Gilmer, Samuel S. Schoenholz, Patrick F. Riley, Oriol Vinyals, George E. Dahl. ICML 2017. + + :class:`MessagePassing <torchdrug.layers.MessagePassing>`, + :class:`MessagePassingNeuralNetwork <torchdrug.models.MessagePassingNeuralNetwork>` + +5. `SchNet: A continuous-filter convolutional neural network for modeling quantum interactions <SchNet_>`_ + + Kristof T. Schütt, Pieter-Jan Kindermans, Huziel E. Sauceda, Stefan Chmiela, Alexandre Tkatchenko, + Klaus-Robert Müller. NeurIPS 2017. + + :class:`ContinuousFilterConv <torchdrug.layers.ContinuousFilterConv>`, + :class:`SchNet <torchdrug.models.SchNet>` + +6. `Graph Attention Networks <GAT_>`_ + + Petar Veličković, Guillem Cucurull, Arantxa Casanova, Adriana Romero, Pietro Liò, Yoshua Bengio. ICLR 2018. + + :class:`GraphAttentionConv <torchdrug.layers.GraphAttentionConv>`, + :class:`GraphAttentionNetwork <torchdrug.models.GraphAttentionNetwork>` + +7. `Modeling Relational Data with Graph Convolutional Networks <RGCN_>`_ + + Michael Schlichtkrull, Thomas N. Kipf, Peter Bloem, Rianne van den Berg, Ivan Titov, Max Welling. ESWC 2018. + + :class:`RelationalGraphConv <torchdrug.layers.RelationalGraphConv>`, + :class:`RelationalGraphConvolutionalNetwork <torchdrug.models.RelationalGraphConvolutionalNetwork>` + +8. `How Powerful Are Graph Neural Nerworks? <GIN_>`_ + + Keyulu Xu, Weihua Hu, Jure Leskovec, Stefanie Jegelka. ICLR 2019. + + :class:`GraphIsomorphismConv <torchdrug.layers.GraphIsomorphismConv>`, + :class:`GraphIsomorphismNetwork <torchdrug.models.GraphIsomorphismNetwork>` + +Differentiable Graph Pooling +^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +1. `Hierarchical Graph Representation Learning with Differentiable Pooling <DiffPool_>`_ + + Rex Ying, Jiaxuan You, Christopher Morris, Xiang Ren, William L. Hamilton, Jure Leskovec. NeurIPS 2018. + + :class:`DiffPool <torchdrug.layers.DiffPool>` + +2. `Spectral Clustering with Graph Neural Networks for Graph Pooling <MinCutPool_>`_ + + Filippo Maria Bianchi, Daniele Grattarola, Cesare Alippi. ICML 2020. + + :class:`MinCutPool <torchdrug.layers.MinCutPool>` + +Readout Layers +^^^^^^^^^^^^^^ + +1. `Order Matters: Sequence to sequence for sets <Set2Set_>`_ + + Oriol Vinyals, Samy Bengio, Manjunath Kudlur + + :class:`Set2Set <torchdrug.layers.Set2Set>` + +Normalization Layers +^^^^^^^^^^^^^^^^^^^^ + +1. `PairNorm: Tackling Oversmoothing in GNNs <PairNorm_>`_ + + Lingxiao Zhao, Leman Akoglu. ICLR 2020. + + :class:`PairNorm <torchdrug.layers.PairNorm>` + + +Drug Discovery +-------------- + +Pretrain Molecular Representations +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +1. `InfoGraph: Unsupervised and Semi-supervised Graph-Level Representation Learning via Mutual Information Maximization <InfoGraph_>`_ + + Fan-Yun Sun, Jordan Hoffman, Vikas Verma, Jian Tang. ICLR 2020. + + :class:`InfoGraph <torchdrug.models.InfoGraph>` + +2. `Strategies for Pre-training Graph Neural Networks <AttrMasking_>`_ + + Weihua Hu, Bowen Liu, Joseph Gomes, Marinka Zitnik, Percy Liang, Vijay Pande, Jure Leskovec. ICLR 2020. + + :class:`EdgePrediction <torchdrug.tasks.EdgePrediction>`, + :class:`AttributeMasking <torchdrug.tasks.AttributeMasking>`, + :class:`ContextPrediction <torchdrug.tasks.ContextPrediction>` + +De Novo Molecule Design +^^^^^^^^^^^^^^^^^^^^^^^ + +1. `Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation. <GCPN_>`_ + + Jiaxuan You, Bowen Liu, Rex Ying, Vijay Pande, Jure Leskovec. NeurIPS 2018. + + :class:`GCPNGeneration <torchdrug.tasks.GCPNGeneration>` + +2. `GraphAF: A Flow-based Autoregressive Model for Molecular Graph Generation. <GraphAF_>`_ + + Chence Shi, Minkai Xu, Zhaocheng Zhu, Weinan Zhang, Ming Zhang, Jian Tang. ICLR 2020. + + :class:`GraphAutoregressiveFlow <torchdrug.models.GraphAutoregressiveFlow>`, + :class:`AutoregressiveGeneration <torchdrug.tasks.AutoregressiveGeneration>` + +Retrosynthesis +^^^^^^^^^^^^^^ + +1. `A Graph to Graphs Framework for Retrosynthesis Prediction. <G2Gs_>`_ + + Chence Shi, Minkai Xu, Hongyu Guo, Ming Zhang, Jian Tang. ICML 2020. + + :class:`CenterIdentification <torchdrug.tasks.CenterIdentification>`, + :class:`SynthonCompletion <torchdrug.tasks.SynthonCompletion>`, + :class:`Retrosynthesis <torchdrug.tasks.Retrosynthesis>` + +Protein Representation Learning +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +1. `Evaluating Protein Transfer Learning with TAPE <TAPE_>`_ + + Roshan Rao, Nicholas Bhattacharya, Neil Thomas, Yan Duan, Xi Chen, John Canny, Pieter Abbeel, Yun S Song. NeurIPS 2019. + + :class:`SinusoidalPositionEmbedding <torchdrug.layers.SinusoidalPositionEmbedding>` + :class:`SelfAttentionBlock <torchdrug.layers.SelfAttentionBlock>` + :class:`ProteinResNetBlock <torchdrug.layers.ProteinResNetBlock>` + :class:`ProteinBERTBlock <torchdrug.layers.ProteinBERTBlock>` + :class:`ProteinResNet <torchdrug.models.ProteinResNet>` + :class:`ProteinLSTM <torchdrug.models.ProteinLSTM>` + :class:`ProteinBERT <torchdrug.models.ProteinBERT>` + +2. `Is Transfer Learning Necessary for Protein Landscape Prediction? <ProteinCNN_>`_ + + Amir Shanehsazzadeh, David Belanger, David Dohan. arXiv 2020. + + :class:`ProteinCNN <torchdrug.models.ProteinCNN>` + +3. `Biological Structure and Function Emerge from Scaling Unsupervised Learning to 250 Million Protein Sequences <ESM_>`_ + + Alexander Rives, Joshua Meier, Tom Sercu, Siddharth Goyal, Zeming Lin, Jason Liu, Demi Guo, Myle Ott, C. Lawrence Zitnick, Jerry Ma, Rob Fergus. PNAS 2021. + + :class:`EvolutionaryScaleModeling <torchdrug.models.EvolutionaryScaleModeling>` + +4. `Protein Representation Learning by Geometric Structure Pretraining <GearNet_>`_ + + Zuobai Zhang, Minghao Xu, Arian Jamasb, Vijil Chenthamarakshan, Aurélie Lozano, Payel Das, Jian Tang. arXiv 2022. + + :class:`GeometricRelationalGraphConv <torchdrug.layers.GeometricRelationalGraphConv>` + :class:`GeometryAwareRelationalGraphNeuralNetwork <torchdrug.models.GeometryAwareRelationalGraphNeuralNetwork>` + :mod:`torchdrug.layers.geometry` + +Knowledge Graph Reasoning +^^^^^^^^^^^^^^^^^^^^^^^^^ + +1. `Translating Embeddings for Modeling Multi-relational Data <TransE_>`_ + + Antoine Bordes, Nicolas Usunier, Alberto García-Durán. NIPS 2013. + + :func:`transe_score <torchdrug.layers.functional.transe_score>`, + :class:`TransE <torchdrug.models.DistMult>` + +2. `Embedding Entities and Relations for Learning and Inference in Knowledge Bases <DistMult_>`_ + + Bishan Yang, Wen-tau Yih, Xiaodong He, Jianfeng Gao, Li Deng. ICLR 2015. + + :func:`distmult_score <torchdrug.layers.functional.distmult_score>`, + :class:`DistMult <torchdrug.models.DistMult>` + +3. `Complex Embeddings for Simple Link Prediction <ComplEx_>`_ + + Théo Trouillon, Johannes Welbl, Sebastian Riedel, Éric Gaussier, Guillaume Bouchard. ICML 2016. + + :func:`complex_score <torchdrug.layers.functional.complex_score>`, + :class:`ComplEx <torchdrug.models.DistMult>` + +4. `Differentiable Learning of Logical Rules for Knowledge Base Reasoning <NeuralLP_>`_ + + Fan Yang, Zhilin Yang, William W. Cohen. NIPS 2017. + + :class:`NeuralLogicProgramming <torchdrug.models.NeuralLogicProgramming>` + +5. `SimplE Embedding for Link Prediction in Knowledge Graphs <SimplE_>`_ + + Seyed Mehran Kazemi, David Poole. NeurIPS 2018. + + :func:`simple_score <torchdrug.layers.functional.simple_score>`, + :class:`SimplE <torchdrug.models.SimplE>` + +6. `RotatE: Knowledge Graph Embedding by Relational Rotation in Complex Space <RotatE_>`_ + + Zhiqing Sun, Zhi-Hong Deng, Jian-Yun Nie, Jian Tang. ICLR 2019. + + :func:`rotate_score <torchdrug.layers.functional.rotate_score>`, + :class:`RotatE <torchdrug.models.RotatE>` + +7. `Learning Attention-based Embeddings for Relation Prediction in Knowledge Graphs <KBGAT_>`_ + + Deepak Nathani, Jatin Chauhan, Charu Sharma, Manohar Kaul. ACL 2019. + + :class:`KnowledgeBaseGraphAttentionNetwork <torchdrug.models.KnowledgeBaseGraphAttentionNetwork>` \ No newline at end of file