Convolutional Networks on Graphs for Learning Molecular Fingerprints

30 September 2015

David Duvenaud

D. Maclaurin

J. Aguilera-Iparraguirre

Rafael Gómez-Bombarelli

Papers citing "Convolutional Networks on Graphs for Learning Molecular Fingerprints"

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Title
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Physics and Chemistry from Parsimonious Representations: Image Analysis via Invariant Variational Autoencoders Mani Valleti Yongtao Liu Sergei V. Kalinin DRL 30 4 0 30 Mar 2023
Molecular Property Prediction by Semantic-invariant Contrastive Learning Ziqiao Zhang Ailin Xie Jihong Guan Shuigeng Zhou 21 5 0 13 Mar 2023
Connectivity Optimized Nested Graph Networks for Crystal Structures R. Ruff Patrick Reiser Jan Stuhmer Pascal Friederich GNN 28 11 0 27 Feb 2023
GPS++: Reviving the Art of Message Passing for Molecular Property Prediction Dominic Masters Josef Dean Kerstin Klaser Zhiyi Li Sam Maddrell-Mander ... D. Beker Andrew Fitzgibbon Shenyang Huang Ladislav Rampášek Dominique Beaini 46 8 0 06 Feb 2023
Visiting Distant Neighbors in Graph Convolutional Networks Ali Hashemi H. Makse GNN 27 1 0 26 Jan 2023
Understanding and Improving Deep Graph Neural Networks: A Probabilistic Graphical Model Perspective Jiayuan Chen Xiang Zhang Yinfei Xu Tianli Zhao Renjie Xie Wei Xu GNN BDL 31 0 0 25 Jan 2023
Everything is Connected: Graph Neural Networks Petar Velickovic GNN AI4CE 25 179 0 19 Jan 2023
Machine Learning Approach to Polymerization Reaction Engineering: Determining Monomers Reactivity Ratios Tung Nguyen Mona Bavarian 11 0 0 03 Jan 2023
A Generalization of ViT/MLP-Mixer to Graphs Xiaoxin He Bryan Hooi T. Laurent Adam Perold Yann LeCun Xavier Bresson 49 88 0 27 Dec 2022
Multi-modal Molecule Structure-text Model for Text-based Retrieval and Editing Shengchao Liu Weili Nie Chengpeng Wang Jiarui Lu Zhuoran Qiao Ling Liu Jian Tang Chaowei Xiao Anima Anandkumar 48 155 0 21 Dec 2022
Dynamic Molecular Graph-based Implementation for Biophysical Properties Prediction C. Knutson G. Panapitiya R. Varikoti Neeraj Kumar AI4CE 31 0 0 20 Dec 2022
Machine Learning Coarse-Grained Potentials of Protein Thermodynamics Maciej Majewski Adriana Pérez Philipp Thölke Stefan Doerr N. Charron T. Giorgino B. Husic C. Clementi Frank Noé Gianni De Fabritiis AI4CE 34 70 0 14 Dec 2022
Improving Molecule Properties Through 2-Stage VAE Chenghui Zhou Barnabás Póczós DRL 39 1 0 06 Dec 2022
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On the Ability of Graph Neural Networks to Model Interactions Between Vertices Noam Razin Tom Verbin Nadav Cohen 23 10 0 29 Nov 2022
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FakeEdge: Alleviate Dataset Shift in Link Prediction Kaiwen Dong Yijun Tian Zhichun Guo Yang Yang Nitesh Chawla 36 12 0 29 Nov 2022
Revisiting Over-smoothing and Over-squashing Using Ollivier-Ricci Curvature K. Nguyen Hieu Nong T. Nguyen Nhat Ho Khuong N. Nguyen Vinh Phu Nguyen 37 64 0 28 Nov 2022
Beyond 1-WL with Local Ego-Network Encodings Nurudin Alvarez-Gonzalez Andreas Kaltenbrunner Vicencc Gómez 38 5 0 27 Nov 2022
Deep representation learning: Fundamentals, Perspectives, Applications, and Open Challenges K. T. Baghaei Amirreza Payandeh Pooya Fayyazsanavi Shahram Rahimi Zhiqian Chen Somayeh Bakhtiari Ramezani FaML AI4TS 40 6 0 27 Nov 2022
Invariance-Aware Randomized Smoothing Certificates Jan Schuchardt Stephan Günnemann AAML 30 5 0 25 Nov 2022
PhAST: Physics-Aware, Scalable, and Task-specific GNNs for Accelerated Catalyst Design Alexandre Duval Victor Schmidt Santiago Miret Yoshua Bengio Alex Hernández-García David Rolnick 46 7 0 22 Nov 2022
Self-Supervised Graph Structure Refinement for Graph Neural Networks Jianan Zhao Qianlong Wen Mingxuan Ju Chuxu Zhang Yanfang Ye 45 20 0 12 Nov 2022
QuanGCN: Noise-Adaptive Training for Robust Quantum Graph Convolutional Networks Kaixiong Zhou Zhenyu Zhang Sheng-Wei Chen Tianlong Chen Xiao Huang Zhangyang Wang Xia Hu GNN 43 2 0 09 Nov 2022
Application of Graph Neural Networks and graph descriptors for graph classification J. Adamczyk FaML 44 5 0 07 Nov 2022
Unlearning Graph Classifiers with Limited Data Resources Chao Pan Eli Chien O. Milenkovic MU 30 33 0 06 Nov 2022
MolE: a molecular foundation model for drug discovery Oscar Méndez-Lucio C. Nicolaou Berton Earnshaw 20 11 0 03 Nov 2022
A 3D-Shape Similarity-based Contrastive Approach to Molecular Representation Learning Austin O. Atsango N. Diamant Ziqing Lu Tommaso Biancalani Gabriele Scalia Kangway V Chuang 35 2 0 03 Nov 2022
Clenshaw Graph Neural Networks Y. Guo Zhewei Wei GNN 61 10 0 29 Oct 2022
Training Graph Neural Networks on Growing Stochastic Graphs J. Cerviño Luana Ruiz Alejandro Ribeiro GNN 21 8 0 27 Oct 2022
Structure-based Drug Design with Equivariant Diffusion Models Arne Schneuing Yuanqi Du Charles Harris Arian R. Jamasb Ilia Igashov ... Pietro Lio Carla P. Gomes Max Welling Michael M. Bronstein B. Correia DiffM 49 198 0 24 Oct 2022
Investigation of chemical structure recognition by encoder-decoder models in learning progress Katsuhisa Morita T. Mizuno Hiroyuki Kusuhara 21 8 0 24 Oct 2022
Boosting the Cycle Counting Power of Graph Neural Networks with I $^2$ -GNNs Yinan Huang Xingang Peng Jianzhu Ma Muhan Zhang 84 46 0 22 Oct 2022
Machine Learning for a Sustainable Energy Future Zhenpeng Yao Yanwei Lum Andrew K. Johnston L. M. Mejia-Mendoza Xiaoxia Zhou Yonggang Wen Alán Aspuru-Guzik E. Sargent Z. Seh 32 211 0 19 Oct 2022
On Classification Thresholds for Graph Attention with Edge Features K. Fountoulakis Dake He Silvio Lattanzi Bryan Perozzi Anton Tsitsulin Shenghao Yang GNN 35 6 0 18 Oct 2022
Test-Time Training for Graph Neural Networks Yiqi Wang Chaozhuo Li Wei Jin Rui Li Jianan Zhao Jiliang Tang Xing Xie OOD 32 14 0 17 Oct 2022
SHINE: SubHypergraph Inductive Neural nEtwork Yuan Luo 34 13 0 13 Oct 2022
Relational Graph Convolutional Neural Networks for Multihop Reasoning: A Comparative Study Ieva Staliunaite P. Gorinski Ignacio Iacobacci GNN 27 0 0 12 Oct 2022
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Deep Clustering: A Comprehensive Survey Yazhou Ren Jingyu Pu Zhimeng Yang Jie Xu Guofeng Li X. Pu Philip S. Yu Lifang He HAI 50 101 0 09 Oct 2022
Generalized energy and gradient flow via graph framelets Andi Han Dai Shi Zhiqi Shao Junbin Gao 83 13 0 08 Oct 2022
Towards Real-Time Temporal Graph Learning Deniz Gurevin Mohsin Shan Tong Geng Weiwen Jiang Caiwen Ding O. Khan AI4TS AI4CE 45 0 0 08 Oct 2022
Empowering Graph Representation Learning with Test-Time Graph Transformation Wei Jin Tong Zhao Jiayu Ding Yozen Liu Jiliang Tang Neil Shah OOD 86 62 0 07 Oct 2022
Expander Graph Propagation Andreea Deac Marc Lackenby Petar Velivcković 96 54 0 06 Oct 2022
Spectral Augmentation for Self-Supervised Learning on Graphs Lu Lin Jinghui Chen Hongning Wang OOD 45 49 0 02 Oct 2022
Accurate, reliable and interpretable solubility prediction of druglike molecules with attention pooling and Bayesian learning Seongok Ryu Sumin Lee 19 5 0 29 Sep 2022
VDDB: a comprehensive resource and machine learning platform for antiviral drug discovery Shunming Tao Yihao Chen Jingxing Wu Duancheng Zhao Hanxuan Cai Ling Wang 19 0 0 17 Sep 2022
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 52 21 0 12 Sep 2022