Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

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Title
What graph neural networks cannot learn: depth vs width Andreas Loukas GNN 28 295 0 06 Jul 2019
Structure fusion based on graph convolutional networks for semi-supervised classification Guangfeng Lin Jing Wang Kaiyang Liao Fan Zhao Wanjun Chen 16 6 0 02 Jul 2019
Graph Neural Network for Interpreting Task-fMRI Biomarkers Xiaoxiao Li Nicha Dvornek Yuan Zhou Juntang Zhuang P. Ventola James S. Duncan 33 102 0 02 Jul 2019
Generative Models for Automatic Chemical Design Daniel Schwalbe-Koda Rafael Gómez-Bombarelli MedIm AI4CE 40 81 0 02 Jul 2019
Spectral Clustering with Graph Neural Networks for Graph Pooling F. Bianchi Daniele Grattarola Cesare Alippi GNN 24 40 0 30 Jun 2019
Certifiable Robustness and Robust Training for Graph Convolutional Networks Daniel Zügner Stephan Günnemann OffRL 39 162 0 28 Jun 2019
GNN-FiLM: Graph Neural Networks with Feature-wise Linear Modulation Marc Brockschmidt 28 134 0 28 Jun 2019
Fast Training of Sparse Graph Neural Networks on Dense Hardware Matej Balog B. V. Merrienboer Subhodeep Moitra Yujia Li Daniel Tarlow GNN 39 10 0 27 Jun 2019
Signed Graph Attention Networks Junjie Huang Huawei Shen Liang Hou Xueqi Cheng GNN 27 117 0 26 Jun 2019
Molecular Property Prediction: A Multilevel Quantum Interactions Modeling Perspective Chengqiang Lu Qi Liu Chao Wang Zhenya Huang Peize Lin Lixin He AI4CE 30 191 0 25 Jun 2019
Unifying machine learning and quantum chemistry -- a deep neural network for molecular wavefunctions Kristof T. Schütt M. Gastegger A. Tkatchenko K. Müller R. Maurer AI4CE 31 382 0 24 Jun 2019
Ego-CNN: Distributed, Egocentric Representations of Graphs for Detecting Critical Structures Ruo-Chun Tzeng Shan-Hung Wu GNN 16 13 0 23 Jun 2019
Alchemy: A Quantum Chemistry Dataset for Benchmarking AI Models Guangyong Chen Pengfei Chen Chang-Yu Hsieh Chee-Kong Lee B. Liao ... J. Qiu Qiming Sun Jie Tang R. Zemel Shengyu Zhang 24 75 0 22 Jun 2019
Popularity Prediction on Social Platforms with Coupled Graph Neural Networks Qi Cao Huawei Shen Jinhua Gao Bingzheng Wei Xueqi Cheng GNN 22 131 0 21 Jun 2019
Graph Star Net for Generalized Multi-Task Learning H. Lu Seth H. Huang Tian Ye Xiuyan Guo GNN 33 46 0 21 Jun 2019
SMILES-X: autonomous molecular compounds characterization for small datasets without descriptors G. Lambard Ekaterina Gracheva 27 20 0 20 Jun 2019
Utilizing Edge Features in Graph Neural Networks via Variational Information Maximization Pengfei Chen Weiwen Liu Chang-Yu Hsieh Guangyong Chen Shengyu Zhang 17 21 0 13 Jun 2019
Learning Predicates as Functions to Enable Few-shot Scene Graph Prediction Apoorva Dornadula Austin Narcomey Ranjay Krishna Michael S. Bernstein Li Fei-Fei OCL 28 3 0 12 Jun 2019
Hierarchical Graph-to-Graph Translation for Molecules Wengong Jin Regina Barzilay Tommi Jaakkola 33 16 0 11 Jun 2019
Position-aware Graph Neural Networks Jiaxuan You Rex Ying J. Leskovec 30 490 0 11 Jun 2019
A Two-Step Graph Convolutional Decoder for Molecule Generation Xavier Bresson T. Laurent 27 60 0 08 Jun 2019
Machine Learning Prediction of Accurate Atomization Energies of Organic Molecules from Low-Fidelity Quantum Chemical Calculations Logan T. Ward Ben Blaiszik Ian Foster R. Assary B. Narayanan L. Curtiss AI4CE 22 39 0 07 Jun 2019
Cormorant: Covariant Molecular Neural Networks Brandon M. Anderson Truong-Son Hy Risi Kondor 42 421 0 06 Jun 2019
DEMO-Net: Degree-specific Graph Neural Networks for Node and Graph Classification Jun Wu Jingrui He Jiejun Xu GNN 27 196 0 05 Jun 2019
Break the Ceiling: Stronger Multi-scale Deep Graph Convolutional Networks Sitao Luan Mingde Zhao Xiao-Wen Chang Doina Precup GNN 34 155 0 05 Jun 2019
Probabilistic hypergraph grammars for efficient molecular optimization E. Kraev Mark Harley 27 1 0 05 Jun 2019
Exact Combinatorial Optimization with Graph Convolutional Neural Networks Maxime Gasse Didier Chételat Nicola Ferroni Laurent Charlin Andrea Lodi GNN CML 66 475 0 04 Jun 2019
Learning Transferable Cooperative Behavior in Multi-Agent Teams Akshat Agarwal Sumit Kumar Katia Sycara AI4CE 32 117 0 04 Jun 2019
Factor Graph Neural Network Zhen Zhang Fan Wu Wee Sun Lee GNN 22 18 0 03 Jun 2019
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt 48 203 0 02 Jun 2019
Pre-training of Graph Augmented Transformers for Medication Recommendation Junyuan Shang Tengfei Ma Cao Xiao Jimeng Sun 6 282 0 02 Jun 2019
Graph WaveNet for Deep Spatial-Temporal Graph Modeling Zonghan Wu Shirui Pan Guodong Long Jing Jiang Chengqi Zhang GNN AI4TS 22 2,110 0 31 May 2019
Explainability Techniques for Graph Convolutional Networks Federico Baldassarre Hossein Azizpour GNN FAtt 33 264 0 31 May 2019
Scaffold-based molecular design using graph generative model Jaechang Lim Sang-Yeon Hwang Seungsu Kim Seokhyun Moon Woo Youn Kim 35 17 0 31 May 2019
Discriminative structural graph classification Younjoo Seo Andreas Loukas Nathanael Perraudin 22 19 0 31 May 2019
Rethinking Table Recognition using Graph Neural Networks S. Qasim Hassan Mahmood Faisal Shafait GNN LMTD 28 13 0 31 May 2019
All SMILES Variational Autoencoder Zaccary Alperstein Artem Cherkasov J. Rolfe DRL 24 38 0 30 May 2019
What Can Neural Networks Reason About? Keyulu Xu Jingling Li Mozhi Zhang S. Du Ken-ichi Kawarabayashi Stefanie Jegelka NAI AI4CE 27 240 0 30 May 2019
Graph Neural Tangent Kernel: Fusing Graph Neural Networks with Graph Kernels S. Du Kangcheng Hou Barnabás Póczós Ruslan Salakhutdinov Ruosong Wang Keyulu Xu 23 271 0 30 May 2019
Graph Normalizing Flows Jenny Liu Aviral Kumar Jimmy Ba J. Kiros Kevin Swersky BDL GNN AI4CE 27 155 0 30 May 2019
Neural Consciousness Flow Xiaoran Xu Wei Feng Zhiqing Sun Zhihong Deng GNN AI4CE 27 2 0 30 May 2019
Path-Augmented Graph Transformer Network Benson Chen Regina Barzilay Tommi Jaakkola ViT GNN 28 59 0 29 May 2019
Graph Learning Network: A Structure Learning Algorithm Darwin Danilo Saire Pilco Adín Ramirez Rivera GNN 16 15 0 29 May 2019
On the equivalence between graph isomorphism testing and function approximation with GNNs Zhengdao Chen Soledad Villar Lei Chen Joan Bruna 20 275 0 29 May 2019
Strategies for Pre-training Graph Neural Networks Weihua Hu Bowen Liu Joseph Gomes Marinka Zitnik Percy Liang Vijay S. Pande J. Leskovec SSL AI4CE 35 1,365 0 29 May 2019
Hallucinating Optical Flow Features for Video Classification Yongyi Tang Lin Ma Lianqiang Zhou 19 19 0 28 May 2019
EEG-based Emotional Video Classification via Learning Connectivity Structure Soobeom Jang Seong-Eun Moon Jong-Seok Lee 23 15 0 28 May 2019
LatentGNN: Learning Efficient Non-local Relations for Visual Recognition Songyang Zhang Shipeng Yan Xuming He GNN 37 81 0 28 May 2019
Solving NP-Hard Problems on Graphs with Extended AlphaGo Zero Kenshi Abe Zijian Xu Issei Sato Masashi Sugiyama GNN AI4CE 27 54 0 28 May 2019
Towards Interpretable Sparse Graph Representation Learning with Laplacian Pooling Emmanuel Noutahi Dominique Beaini Julien Horwood Sébastien Giguère Prudencio Tossou AI4CE 24 34 0 28 May 2019