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 / 1,372 papers shown

Title
SE(3)-Invariant Multiparameter Persistent Homology for Chiral-Sensitive Molecular Property Prediction Andac Demir Francis Prael B. Kiziltan 225 3 0 12 Dec 2023
Improving Subgraph-GNNs via Edge-Level Ego-Network Encodings Nurudin Alvarez-Gonzalez Andreas Kaltenbrunner Vicencc Gómez 259 3 0 10 Dec 2023
PerCNet: Periodic Complete Representation for Crystal GraphsNeural Networks (Neural Netw.), 2023 Jiao Huang Qianli Xing Jinglong Ji Bo Yang 240 3 0 03 Dec 2023
Mixed-Integer Optimisation of Graph Neural Networks for Computer-Aided Molecular DesignComputers and Chemical Engineering (Comput. Chem. Eng.), 2023 Tom McDonald Calvin Tsay Artur M. Schweidtmann Neil Yorke-Smith 255 22 0 02 Dec 2023
Generalized Graph Prompt: Toward a Unification of Pre-Training and Downstream Tasks on GraphsIEEE Transactions on Knowledge and Data Engineering (TKDE), 2023 Xingtong Yu Zhenghao Liu Yuan Fang Zemin Liu Sihong Chen Xinming Zhang 382 47 0 26 Nov 2023
Efficient interpolation of molecular properties across chemical compound space with low-dimensional descriptors Yun-Wen Mao R. Krems 66 3 0 26 Nov 2023
LLamol: A Dynamic Multi-Conditional Generative Transformer for De Novo Molecular DesignJournal of Cheminformatics (J Cheminform), 2023 Niklas Dobberstein Astrid Maass J. Hamaekers 132 16 0 24 Nov 2023
Careful Selection and Thoughtful Discarding: Graph Explicit Pooling Utilizing Discarded Nodes Chuang Liu Wenhang Yu Kuang Gao Xueqi Ma Yibing Zhan Hongzhi Zhang Bo Du Wenbin Hu 129 0 0 21 Nov 2023
A Universal Framework for Accurate and Efficient Geometric Deep Learning of Molecular Systems Shuo-feng Zhang Yang Liu Lei Xie AI4CE GNN PINN 222 19 0 19 Nov 2023
PPAD: Iterative Interactions of Prediction and Planning for End-to-end Autonomous DrivingEuropean Conference on Computer Vision (ECCV), 2023 Zhili Chen Maosheng Ye Shuangjie Xu Tongyi Cao Qifeng Chen 434 28 0 14 Nov 2023
Machine learning for accuracy in density functional approximationsJournal of Computational Chemistry (JCC), 2023 Johannes Voss AI4CE 237 7 0 01 Nov 2023
Multimodal Graph Learning for Modeling Emerging Pandemics with Big DataScientific Reports (Sci Rep), 2023 Khanh-Tung Tran Truong-Son Hy Lili Jiang Xuan-Son Vu AI4CE 189 4 0 23 Oct 2023
Graph Neural Networks with polynomial activations have limited expressivity Sammy Khalife 303 1 0 19 Oct 2023
MST-GAT: A Multimodal Spatial-Temporal Graph Attention Network for Time Series Anomaly DetectionInformation Fusion (Inf. Fusion), 2022 Chaoyue Ding Shiliang Sun Jing Zhao AI4TS 221 208 0 17 Oct 2023
Exploring the Power of Graph Neural Networks in Solving Linear Optimization ProblemsInternational Conference on Artificial Intelligence and Statistics (AISTATS), 2023 Chendi Qian Didier Chételat Christopher Morris 232 28 0 16 Oct 2023
A Deep Neural Network -- Mechanistic Hybrid Model to Predict Pharmacokinetics in Rat Florian Führer Andrea Gruber Holger Diedam A. Göller Stephan Menz S. Schneckener 295 4 0 13 Oct 2023
ADMEOOD: Out-of-Distribution Benchmark for Drug Property PredictionIEEE International Conference on Bioinformatics and Biomedicine (BIBM), 2023 Shuoying Wei Xinlong Wen Lida Zhu Songquan Li Rongbo Zhu OOD 178 1 0 11 Oct 2023
Geometrically Aligned Transfer Encoder for Inductive Transfer in Regression TasksInternational Conference on Learning Representations (ICLR), 2023 Sung Moon Ko Sumin Lee Dae-Woong Jeong Woohyung Lim Sehui Han 158 6 0 10 Oct 2023
Transformers and Large Language Models for Chemistry and Drug Discovery Andres M Bran Philippe Schwaller LM&MA MedIm AI4CE 214 22 0 09 Oct 2023
Graph learning in robotics: a surveyIEEE Access (IEEE Access), 2023 Francesca Pistilli Giuseppe Averta AI4CE GNN 189 16 0 06 Oct 2023
On the Stability of Expressive Positional Encodings for GraphsInternational Conference on Learning Representations (ICLR), 2023 Yinan Huang William Lu Joshua Robinson Yu Yang Muhan Zhang Stefanie Jegelka Pan Li 433 29 0 04 Oct 2023
DeepHGCN: Toward Deeper Hyperbolic Graph Convolutional NetworksIEEE Transactions on Artificial Intelligence (IEEE TAI), 2023 Jiaxu Liu Xinping Yi Xiaowei Huang 335 4 0 03 Oct 2023
Cooperative Graph Neural NetworksInternational Conference on Machine Learning (ICML), 2023 Ben Finkelshtein Xingyue Huang Michael M. Bronstein .Ismail .Ilkan Ceylan GNN 352 47 0 02 Oct 2023
Augment to Interpret: Unsupervised and Inherently Interpretable Graph EmbeddingsAsian Conference on Machine Learning (ACML), 2023 Gregory Scafarto Madalina Ciortan Simon Tihon Quentin Ferre 149 2 0 28 Sep 2023
GPT-MolBERTa: GPT Molecular Features Language Model for molecular property prediction Suryanarayanan Balaji Rishikesh Magar Yayati Jadhav and Amir Barati Farimani 481 17 0 20 Sep 2023
Recovering Missing Node Features with Local Structure-based EmbeddingsIEEE International Conference on Acoustics, Speech, and Signal Processing (ICASSP), 2023 Victor M. Tenorio Madeline Navarro Santiago Segarra Antonio G. Marques 153 5 0 16 Sep 2023
Uncertainty-aware Traffic Prediction under Missing DataIndustrial Conference on Data Mining (IDM), 2023 Hao Mei Junxian Li Zhiming Liang Guanjie Zheng Bin Shi Hua Wei EDL 389 9 0 13 Sep 2023
SAF: Smart Aggregation Framework for Revealing Atoms Importance Rank and Improving Prediction Rates in Drug DiscoveryJournal of Chemical Information and Modeling (JCIM), 2023 Ronen Taub Y. Savir 125 0 0 12 Sep 2023
3D Denoisers are Good 2D Teachers: Molecular Pretraining via Denoising and Cross-Modal DistillationAAAI Conference on Artificial Intelligence (AAAI), 2023 Sungjun Cho Dae-Woong Jeong Sung Moon Ko Jinwoo Kim Sehui Han Seunghoon Hong Honglak Lee Moontae Lee AI4CE DiffM 183 1 0 08 Sep 2023
DGSD: Dynamical Graph Self-Distillation for EEG-Based Auditory Spatial Attention DetectionNeural Networks (Neural Netw.), 2023 Cunhang Fan Hongyu Zhang Wei Huang Jun Xue Jianhua Tao Jiangyan Yi Zhao Lv Xiaopei Wu 134 26 0 07 Sep 2023
Generalized Simplicial Attention Neural NetworksIEEE Transactions on Signal and Information Processing over Networks (TSIPN), 2023 Claudio Battiloro Lucia Testa Lorenzo Giusti S. Sardellitti P. Lorenzo Sergio Barbarossa 227 32 0 05 Sep 2023
Rethinking the Power of Graph Canonization in Graph Representation Learning with Stability Zehao Dong Muhan Zhang Philip R. O. Payne Michael Province C. Cruchaga Tianyu Zhao Fuhai Li Yixin Chen 293 1 0 01 Sep 2023
CktGNN: Circuit Graph Neural Network for Electronic Design AutomationInternational Conference on Learning Representations (ICLR), 2023 Zehao Dong Weidong Cao Muhan Zhang Dacheng Tao Yixin Chen Xuan Zhang GNN 215 64 0 31 Aug 2023
Explainable Graph Neural Architecture Search via Monte-Carlo Tree Search (Full version) Yuya Sasaki 261 0 0 30 Aug 2023
Deep graphical regression for jointly moderate and extreme Australian wildfiresSpatial Statistics (Spat. Stat.), 2023 Daniela Cisneros J. Richards Ashok Dahal Luigi Lombardo Raphael Huser 425 28 0 28 Aug 2023
GKGNet: Group K-Nearest Neighbor based Graph Convolutional Network for Multi-Label Image RecognitionEuropean Conference on Computer Vision (ECCV), 2023 Ruijie Yao Sheng Jin Lumin Xu Wang Zeng Wentao Liu Chao Qian Ping Luo Ji Wu 243 6 0 28 Aug 2023
A Survey of Imbalanced Learning on Graphs: Problems, Techniques, and Future DirectionsIEEE Transactions on Knowledge and Data Engineering (TKDE), 2023 Zemin Liu Yuan N. Li Nan-Fang Chen Qian Wang Bryan Hooi Bin He FaML 235 28 0 26 Aug 2023
Objective-Agnostic Enhancement of Molecule Properties via Multi-Stage VAE Chenghui Zhou Barnabás Póczós 148 2 0 24 Aug 2023
A Circuit Domain Generalization Framework for Efficient Logic Synthesis in Chip DesignInternational Conference on Machine Learning (ICML), 2023 Zhihai Wang Lei Chen Jie Wang Xing Li Yinqi Bai Xijun Li Mingxuan Yuan Jianye Hao Yongdong Zhang Feng Wu 166 12 0 22 Aug 2023
Decentralized Graph Neural Network for Privacy-Preserving RecommendationInternational Conference on Information and Knowledge Management (CIKM), 2023 Xiaolin Zheng Zhongyu Wang Chaochao Chen Jiashu Qian Yao Yang FedML 104 11 0 15 Aug 2023
A Graph Encoder-Decoder Network for Unsupervised Anomaly Detection Mahsa Mesgaran A. Ben Hamza 131 5 0 15 Aug 2023
Graph Structural Residuals: A Learning Approach to Diagnosis Jan Lukas Augustin Oliver Niggemann 165 2 0 14 Aug 2023
Speaker Recognition Using Isomorphic Graph Attention Network Based Pooling on Self-Supervised RepresentationApplied Acoustics (Appl. Acoust.), 2023 Zirui Ge Xinzhou Xu Haiyan Guo Tingting Wang Zhen Yang SSL 174 5 0 09 Aug 2023
Factor Graph Neural NetworksJournal of machine learning research (JMLR), 2023 Zhen Zhang Mohammed Haroon Dupty Fan Wu Javen Qinfeng Shi Fan Wu AI4CE 264 47 0 02 Aug 2023
Multiscale Dynamic Graph Representation for Biometric Recognition with OcclusionsIEEE Transactions on Pattern Analysis and Machine Intelligence (TPAMI), 2023 Min Ren Yunlong Wang Yuhao Zhu Kunbo Zhang Zhenan Sun 116 13 0 27 Jul 2023
Improving Reliable Navigation under Uncertainty via Predictions Informed by Non-Local InformationIEEE/RJS International Conference on Intelligent RObots and Systems (IROS), 2023 Raihan Islam Arnob Gregory J. Stein 170 2 0 26 Jul 2023
Learning Universal and Robust 3D Molecular Representations with Graph Convolutional Networks Shuo-feng Zhang Yang Liu Li Xie Lei Xie 3DV 61 0 0 24 Jul 2023
Extracting Molecular Properties from Natural Language with Multimodal Contrastive Learning Romain Lacombe Andrew Gaut Jeff He D. Lüdeke Kateryna Pistunova 143 2 0 22 Jul 2023
Amazon-M2: A Multilingual Multi-locale Shopping Session Dataset for Recommendation and Text GenerationNeural Information Processing Systems (NeurIPS), 2023 Wei Jin Haitao Mao Zheng Li Haoming Jiang Cheng-hsin Luo ... Suhang Wang Luke Huan Shucheng Zhou Bing Yin Xianfeng Tang AI4TS 255 55 0 19 Jul 2023
Learning Adaptive Neighborhoods for Graph Neural NetworksIEEE International Conference on Computer Vision (ICCV), 2023 Avishkar Saha Oscar Alejandro Mendez Maldonado Chris Russell Richard Bowden GNN 199 11 0 18 Jul 2023