Title
Deep Learning for UV Absorption Spectra with SchNarc: First Steps Towards Transferability in Chemical Compound Space Julia Westermayr P. Marquetand 71 52 0 15 Jul 2020
Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits Mikolaj Sacha Mikolaj Blaz Piotr Byrski Paweł Dąbrowski-Tumański Mikołaj Chromiński Rafał Loska Pawel Wlodarczyk-Pruszynski Stanislaw Jastrzebski GNN 60 143 0 27 Jun 2020
Graph Neural Network Based Coarse-Grained Mapping Prediction Zhiheng Li Geemi P Wellawatte M. Chakraborty Heta A. Gandhi Chenliang Xu A. White AI4CE 39 33 0 24 Jun 2020
SE(3)-Transformers: 3D Roto-Translation Equivariant Attention Networks F. Fuchs Daniel E. Worrall Volker Fischer Max Welling 3DPC 149 692 0 18 Jun 2020
MoFlow: An Invertible Flow Model for Generating Molecular Graphs Chengxi Zang Fei Wang BDL 114 293 0 17 Jun 2020
Learning Graph Models for Retrosynthesis Prediction Vignesh Ram Somnath Charlotte Bunne Connor W. Coley Andreas Krause Regina Barzilay 60 92 0 12 Jun 2020
On the Bottleneck of Graph Neural Networks and its Practical Implications Uri Alon Eran Yahav GNN 81 686 0 09 Jun 2020
A deep neural network for molecular wave functions in quasi-atomic minimal basis representation M. Gastegger A. McSloy M. Luya Kristof T. Schütt R. Maurer 41 46 0 11 May 2020
A Graph to Graphs Framework for Retrosynthesis Prediction Chence Shi Minkai Xu Hongyu Guo Ming Zhang Jian Tang 47 154 0 28 Mar 2020
Directional Message Passing for Molecular Graphs Johannes Klicpera Janek Groß Stephan Günnemann 116 871 0 06 Mar 2020
Generalizing Convolutional Neural Networks for Equivariance to Lie Groups on Arbitrary Continuous Data Marc Finzi Samuel Stanton Pavel Izmailov A. Wilson 116 323 0 25 Feb 2020
Neural Message Passing on High Order Paths Daniel Flam-Shepherd Tony C Wu Pascal Friederich Alán Aspuru-Guzik GNN AI4CE 90 49 0 24 Feb 2020
Molecule Attention Transformer Lukasz Maziarka Tomasz Danel Slawomir Mucha Krzysztof Rataj Jacek Tabor Stanislaw Jastrzebski 66 169 0 19 Feb 2020
Combining SchNet and SHARC: The SchNarc machine learning approach for excited-state dynamics Julia Westermayr M. Gastegger P. Marquetand AI4CE 31 131 0 17 Feb 2020
Retrosynthesis Prediction with Conditional Graph Logic Network H. Dai Chengtao Li Connor W. Coley Bo Dai Le Song 51 182 0 06 Jan 2020
Normalizing Flows for Probabilistic Modeling and Inference George Papamakarios Eric T. Nalisnick Danilo Jimenez Rezende S. Mohamed Balaji Lakshminarayanan TPM AI4CE 199 1,691 0 05 Dec 2019
Hierarchical Graph Pooling with Structure Learning Zhen Zhang Jiajun Bu Martin Ester Jianfeng Zhang Chengwei Yao Zhi Yu Can Wang 70 178 0 14 Nov 2019
Hyperbolic Graph Neural Networks Qi Liu Maximilian Nickel Douwe Kiela AI4CE GNN 73 381 0 28 Oct 2019
Machine Learning for Scent: Learning Generalizable Perceptual Representations of Small Molecules Benjamín Sánchez-Lengeling Jennifer N. Wei Brian K. Lee R. C. Gerkin Alán Aspuru-Guzik Alexander B. Wiltschko GNN 55 94 0 23 Oct 2019
Predicting materials properties without crystal structure: Deep representation learning from stoichiometry Rhys E. A. Goodall A. Lee 38 257 0 01 Oct 2019
B-Spline CNNs on Lie Groups Erik J. Bekkers AI4CE 62 130 0 26 Sep 2019
Deep Learning for Automated Classification and Characterization of Amorphous Materials K. Swanson Shubhendu Trivedi Joshua Lequieu Kyle Swanson Risi Kondor 36 37 0 10 Sep 2019
iPool -- Information-based Pooling in Hierarchical Graph Neural Networks Xing Gao H. Xiong P. Frossard 54 41 0 01 Jul 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 71 388 0 24 Jun 2019
Cormorant: Covariant Molecular Neural Networks Brandon M. Anderson Truong-Son Hy Risi Kondor 93 425 0 06 Jun 2019
GraphNVP: An Invertible Flow Model for Generating Molecular Graphs Kaushalya Madhawa Katushiko Ishiguro Kosuke Nakago Motoki Abe BDL 100 192 0 28 May 2019
Provably Powerful Graph Networks Haggai Maron Heli Ben-Hamu Hadar Serviansky Y. Lipman 118 579 0 27 May 2019
Edge Contraction Pooling for Graph Neural Networks Frederik Diehl GNN 146 129 0 27 May 2019
Materials property prediction using symmetry-labeled graphs as atomic-position independent descriptors Peter Bjørn Jørgensen Estefanía Garijo del Río Mikkel N. Schmidt K. Jacobsen AI4CE 16 7 0 15 May 2019
Graph U-Nets Hongyang Gao Shuiwang Ji AI4CE SSL SSeg GNN 122 1,085 0 11 May 2019
Graph Convolutional Networks with EigenPooling Yao Ma Suhang Wang Charu C. Aggarwal Jiliang Tang GNN 168 334 0 30 Apr 2019
Self-Attention Graph Pooling Junhyun Lee Inyeop Lee Jaewoo Kang GNN 170 1,118 0 17 Apr 2019
Relational Graph Attention Networks Dan Busbridge Dane Sherburn Pietro Cavallo Nils Y. Hammerla GNN 48 182 0 11 Apr 2019
Analyzing Learned Molecular Representations for Property Prediction Kevin Kaichuang Yang Kyle Swanson Wengong Jin Connor W. Coley Philipp Eiden ... Andrew Palmer Volker Settels Tommi Jaakkola K. Jensen Regina Barzilay 98 1,315 0 02 Apr 2019
GNNExplainer: Generating Explanations for Graph Neural Networks Rex Ying Dylan Bourgeois Jiaxuan You Marinka Zitnik J. Leskovec LLMAG 133 1,319 0 10 Mar 2019
Fast Graph Representation Learning with PyTorch Geometric Matthias Fey J. E. Lenssen 3DH GNN 3DPC 220 4,336 0 06 Mar 2019
LanczosNet: Multi-Scale Deep Graph Convolutional Networks Renjie Liao Zhizhen Zhao R. Urtasun R. Zemel GNN 70 228 0 06 Jan 2019
A Comprehensive Survey on Graph Neural Networks Zonghan Wu Shirui Pan Fengwen Chen Guodong Long Chengqi Zhang Philip S. Yu FaML GNN AI4TS AI4CE 748 8,517 0 03 Jan 2019
Graph Transformation Policy Network for Chemical Reaction Prediction Kien Do T. Tran Svetha Venkatesh 104 162 0 22 Dec 2018
Graph Neural Networks: A Review of Methods and Applications Jie Zhou Ganqu Cui Shengding Hu Zhengyan Zhang Cheng Yang Zhiyuan Liu Lifeng Wang Changcheng Li Maosong Sun AI4CE GNN 1.1K 5,511 0 20 Dec 2018
Machine Learning of coarse-grained Molecular Dynamics Force Fields Jiang Wang Simon Olsson C. Wehmeyer Adria Pérez Nicholas E. Charron Gianni De Fabritiis Frank Noe C. Clementi AI4CE 38 404 0 04 Dec 2018
Graph Convolutional Neural Networks for Polymers Property Prediction M. Zeng J. Kumar Zengfeng Zeng R. Savitha V. Chandrasekhar K. Hippalgaonkar GNN 54 29 0 15 Nov 2018
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction P. Schwaller Teodoro Laino John McGuinness A. Horváth Constantine Bekas A. Lee 103 738 0 06 Nov 2018
Weisfeiler and Leman Go Neural: Higher-order Graph Neural Networks Christopher Morris Martin Ritzert Matthias Fey William L. Hamilton J. E. Lenssen Gaurav Rattan Martin Grohe GNN 189 1,634 0 04 Oct 2018
How Powerful are Graph Neural Networks? Keyulu Xu Weihua Hu J. Leskovec Stefanie Jegelka GNN 232 7,638 0 01 Oct 2018
Hypergraph Neural Networks Yifan Feng Haoxuan You Zizhao Zhang Rongrong Ji Yue Gao GNN 78 1,371 0 25 Sep 2018
Message-passing neural networks for high-throughput polymer screening Peter C. St. John Caleb Phillips Travis W. Kemper A. N. Wilson M. Crowley M. Nimlos R. Larsen AI4CE 52 111 0 26 Jul 2018
Glow: Generative Flow with Invertible 1x1 Convolutions Diederik P. Kingma Prafulla Dhariwal BDL DRL 287 3,128 0 09 Jul 2018
Clebsch-Gordan Nets: a Fully Fourier Space Spherical Convolutional Neural Network Risi Kondor Zhen Lin Shubhendu Trivedi 79 268 0 24 Jun 2018
Hierarchical Graph Representation Learning with Differentiable Pooling Rex Ying Jiaxuan You Christopher Morris Xiang Ren William L. Hamilton J. Leskovec GNN 289 2,145 0 22 Jun 2018