v1v2 (latest)

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"

50 / 1,371 papers shown

Title
MixupExplainer: Generalizing Explanations for Graph Neural Networks with Data AugmentationKnowledge Discovery and Data Mining (KDD), 2023 Jiaxing Zhang Dongsheng Luo Huazhou Wei 171 30 0 15 Jul 2023
Artificial Intelligence for Drug Discovery: Are We There Yet?Annual Review of Pharmacology and Toxicology (ARPT), 2023 C. Hasselgren Tudor I. Oprea 152 118 0 13 Jul 2023
On the power of graph neural networks and the role of the activation function Sammy Khalife A. Basu 358 9 0 10 Jul 2023
Formulation Graphs for Mapping Structure-Composition of Battery Electrolytes to Device PerformanceJournal of Chemical Information and Modeling (JCIM), 2023 Vidushi Sharma Maxwell J. Giammona Dmitry Zubarev Andy Tek Khanh Nugyuen Linda Sundberg D. Congiu Young-Hye La 118 15 0 07 Jul 2023
Neural Network Field Theories: Non-Gaussianity, Actions, and Locality M. Demirtaş James Halverson Anindita Maiti M. Schwartz Keegan Stoner AI4CE 173 17 0 06 Jul 2023
PlanE: Representation Learning over Planar GraphsNeural Information Processing Systems (NeurIPS), 2023 Radoslav Dimitrov Zeyang Zhao Ralph Abboud .Ismail .Ilkan Ceylan GNN 272 14 0 03 Jul 2023
CardiGraphormer: Unveiling the Power of Self-Supervised Learning in Revolutionizing Drug Discovery Abhijit Gupta 298 0 0 03 Jul 2023
Why Deep Models Often cannot Beat Non-deep Counterparts on Molecular Property Prediction? Jun Xia Lecheng Zhang Xiao Zhu Stan Z. Li 215 5 0 30 Jun 2023
Graphtester: Exploring Theoretical Boundaries of GNNs on Graph Datasets Eren Akbiyik Florian Grötschla Béni Egressy Roger Wattenhofer 75 3 0 30 Jun 2023
Curvature-enhanced Graph Convolutional Network for Biomolecular Interaction PredictionComputational and Structural Biotechnology Journal (CSBJ), 2023 Cong Shen Pingjian Ding Junjie Wee Jialin Bi Jiawei Luo Kelin Xia GNN 292 13 0 23 Jun 2023
Molecular geometric deep learningCell Reports Methods (CRM), 2023 Cong Shen Jiawei Luo Kelin Xia AI4CE 91 19 0 22 Jun 2023
On Exploring Node-feature and Graph-structure Diversities for Node Drop Graph PoolingNeural Networks (Neural Netw.), 2023 Chuang Liu Yibing Zhan Baosheng Yu Liu Liu Bo Du Wenbin Hu Tongliang Liu 209 14 0 22 Jun 2023
Geometric Pooling: maintaining more useful information Hao Xu Jia Liu Yang Shen Kenan Lou Yanxia Bao Ruihua Zhang Shuyue Zhou Hongsen Zhao Shuai Wang 123 0 0 21 Jun 2023
Substitutional Alloying Using Crystal Graph Neural NetworksAIP Advances (AIP Adv.), 2023 Dario Massa Daniel Cie'sliñski A. Naghdi Stefanos Papanikolaou AI4CE 118 1 0 19 Jun 2023
Structure-Sensitive Graph Dictionary Embedding for Graph ClassificationIEEE Transactions on Artificial Intelligence (IEEE TAI), 2023 Guangyi Liu Tong Zhang Xudong Wang Wenting Zhao Chuanwei Zhou Zhen Cui 133 2 0 18 Jun 2023
Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline MaterialsNeural Information Processing Systems (NeurIPS), 2023 Shengchao Liu Weitao Du Yanjing Li Zhuoxinran Li Zhiling Zheng ... Anima Anandkumar C. Borgs J. Chayes Hongyu Guo Jian Tang AI4CE 212 37 0 15 Jun 2023
Recognizing Unseen Objects via Multimodal Intensive Knowledge Graph PropagationKnowledge Discovery and Data Mining (KDD), 2023 Likang Wu Zhi Li Hongke Zhao Zhe-Feng Wang Qi Liu Baoxing Huai N. Yuan Enhong Chen 148 10 0 14 Jun 2023
A Simple and Scalable Graph Neural Network for Large Directed Graphs Seiji Maekawa Yuya Sasaki Makoto Onizuka GNN 201 1 0 14 Jun 2023
Efficient Approximations of Complete Interatomic Potentials for Crystal Property PredictionInternational Conference on Machine Learning (ICML), 2023 Yu-Ching Lin Keqiang Yan Youzhi Luo Lu Dong Xiaoning Qian Shuiwang Ji 545 45 0 12 Jun 2023
CrysMMNet: Multimodal Representation for Crystal Property PredictionConference on Uncertainty in Artificial Intelligence (UAI), 2023 Kishalay Das Pawan Goyal Seung-Cheol Lee S. Bhattacharjee Niloy Ganguly 100 20 0 09 Jun 2023
Simplicial Message Passing for Chemical Property Prediction Hai Lan Xian Wei 109 0 0 09 Jun 2023
Comprehensive evaluation of deep and graph learning on drug-drug interactions prediction Xuan Lin Lichang Dai Yafang Zhou Zunpeng Yu Wen Zhang ... Li Zeng Hao-Heng Chen Bosheng Song Philip S. Yu Xiangxiang Zeng GNN 92 75 0 08 Jun 2023
Context-Aware Self-Supervised Learning of Whole Slide ImagesIEEE Transactions on Artificial Intelligence (IEEE TAI), 2023 Milan Aryal Nasim Yahya Soltani 114 6 0 07 Jun 2023
Fine-grained Expressivity of Graph Neural NetworksNeural Information Processing Systems (NeurIPS), 2023 Jan Böker Ron Levie Ningyuan Huang Soledad Villar Christopher Morris 262 26 0 06 Jun 2023
GAT-GAN : A Graph-Attention-based Time-Series Generative Adversarial Network Srikrishna Iyer Teck-Hou Teng AI4TS 111 3 0 03 Jun 2023
Bi-level Contrastive Learning for Knowledge-Enhanced Molecule RepresentationsAAAI Conference on Artificial Intelligence (AAAI), 2023 Pengcheng Jiang Cao Xiao Tianfan Fu Jimeng Sun 326 6 0 02 Jun 2023
Graph Rewriting for Graph Neural NetworksInternational Conference on Graph Transformation (ICGT), 2023 Adam M. Machowczyk R. Heckel 104 3 0 29 May 2023
ChatGPT-powered Conversational Drug Editing Using Retrieval and Domain Feedback Shengchao Liu Zhenghao Hu Yijin Yang Chengpeng Wang Ling Liu Hongyu Guo Chaowei Xiao LM&MA KELM AI4MH 183 42 0 29 May 2023
HGT: A Hierarchical GCN-Based Transformer for Multimodal Periprosthetic Joint Infection Diagnosis Using CT Images and Text Ruiyang Li Fujun Yang Xianjie Liu Hon-Yi Shi 143 1 0 29 May 2023
GIMLET: A Unified Graph-Text Model for Instruction-Based Molecule Zero-Shot LearningbioRxiv (bioRxiv), 2023 Haiteng Zhao Shengchao Liu Chang Ma Hannan Xu Jie Fu Zhihong Deng Lingpeng Kong Qi Liu 289 78 0 28 May 2023
Extending Explainable Boosting Machines to Scientific Image Data Daniel Schug Sai Yerramreddy R. Caruana Craig S. Greenberg Justyna P. Zwolak 167 3 0 25 May 2023
Explainability Techniques for Chemical Language Models Stefan Hödl William Robinson Yoram Bachrach Wilhelm Huck Tal Kachman 179 8 0 25 May 2023
Demystifying Oversmoothing in Attention-Based Graph Neural NetworksNeural Information Processing Systems (NeurIPS), 2023 Xinyi Wu A. Ajorlou Zihui Wu Ali Jadbabaie 347 61 0 25 May 2023
Union Subgraph Neural NetworksAAAI Conference on Artificial Intelligence (AAAI), 2023 Jiaxing Xu Aihu Zhang Qingtian Bian Vijay Prakash Dwivedi Yiping Ke GNN 295 11 0 25 May 2023
Revisiting Generalized p-Laplacian Regularized Framelet GCNs: Convergence, Energy Dynamic and Training with Non-Linear Diffusion Dai Shi Zhiqi Shao Yi Guo Qianchuan Zhao Junbin Gao 194 2 0 25 May 2023
Stability and Generalization of lp-Regularized Stochastic Learning for GCNInternational Joint Conference on Artificial Intelligence (IJCAI), 2023 Shiyu Liu Linsen Wei Shaogao Lv Ming Li MLT 211 1 0 20 May 2023
Neural Bee Colony Optimization: A Case Study in Public Transit Network Design Andrew Holliday Gregory Dudek 70 2 0 18 May 2023
Addressing Heterophily in Node Classification with Graph Echo State NetworksNeurocomputing (Neurocomputing), 2023 Alessio Micheli Domenico Tortorella 263 12 0 14 May 2023
Predicting COVID-19 pandemic by spatio-temporal graph neural networks: A New Zealand's study V. Nguyen Truong-Son Hy Long Tran-Thanh N. Nghiem 173 11 0 12 May 2023
AGFormer: Efficient Graph Representation with Anchor-Graph Transformer Bo Jiang Fei Xu Ziyan Zhang Jin Tang Feiping Nie 173 5 0 12 May 2023
Towards Better Graph Representation Learning with Parameterized Decomposition & FilteringInternational Conference on Machine Learning (ICML), 2023 Mingqi Yang Wenjie Feng Yanming Shen Bryan Hooi 287 5 0 10 May 2023
Materials Informatics: An Algorithmic Design Rule B. Bishnoi 157 0 0 05 May 2023
Zoo Guide to Network Embedding Anthony Baptista Rubén J. Sánchez-García A. Baudot Ginestra Bianconi GNN 171 10 0 05 May 2023
MUDiff: Unified Diffusion for Complete Molecule GenerationLOG IN (LOG IN), 2023 Chenqing Hua Sitao Luan Minkai Xu Rex Ying Jie Fu Stefano Ermon Doina Precup DiffM 260 53 0 28 Apr 2023
Context-enriched molecule representations improve few-shot drug discoveryInternational Conference on Learning Representations (ICLR), 2023 Johannes Schimunek Philipp Seidl Lukas Friedrich Daniel Kuhn F. Rippmann Sepp Hochreiter Günter Klambauer 161 34 0 24 Apr 2023
What Do GNNs Actually Learn? Towards Understanding their RepresentationsLOG IN (LOG IN), 2023 Giannis Nikolentzos Michail Chatzianastasis Michalis Vazirgiannis GNN AI4CE 159 1 0 21 Apr 2023
Improving Graph Neural Networks on Multi-node Tasks with the Labeling Trick Xiyuan Wang Pan Li Muhan Zhang AI4CE 161 4 0 20 Apr 2023
Self-Supervised 3D Action Representation Learning with Skeleton Cloud ColorizationIEEE Transactions on Pattern Analysis and Machine Intelligence (TPAMI), 2023 Siyuan Yang Jun Liu Shijian Lu Er Meng Hwa Yongjian Hu Alex C. Kot 3DPC 3DH 242 29 0 18 Apr 2023
An Empirical Study of Realized GNN ExpressivenessInternational Conference on Machine Learning (ICML), 2023 Yanbo Wang Muhan Zhang 228 23 0 16 Apr 2023
Symbiotic Message Passing Model for Transfer Learning between Anti-Fungal and Anti-Bacterial DomainsIEEE Symposium on Computational Intelligence in Bioinformatics and Computational Biology (CIBCB), 2023 Ronen Taub Tanya Wasserman Y. Savir 112 0 0 14 Apr 2023