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 / 606 papers shown

Title
A Comprehensive Benchmarking Platform for Deep Generative Models in Molecular Design Adarsh Singh ELM 28 0 0 19 May 2025
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Enabling AI Scientists to Recognize Innovation: A Domain-Agnostic Algorithm for Assessing Novelty Yao Wang Mingxuan Cui Arthur Jiang 77 0 0 03 Mar 2025
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Graph Neural Network-based Spectral Filtering Mechanism for Imbalance Classification in Network Digital Twin Abubakar Isah I. Aliyu Sulaiman Muhammad Rashid Jaehyung Park Minsoo Hahn Jinsul Kim 31 0 0 17 Feb 2025
Towards graph neural networks for provably solving convex optimization problems Chendi Qian Christopher Morris 54 0 0 04 Feb 2025
A Hybrid Supervised and Self-Supervised Graph Neural Network for Edge-Centric Applications Eugenio Borzone Leandro Di Persia Matias Gerard SSL 72 0 0 21 Jan 2025
Natural Language-Assisted Multi-modal Medication Recommendation Jie Tan Yu Rong Kangfei Zhao Tian Bian Tingyang Xu Junzhou Huang Hong Cheng Helen Meng 58 1 0 13 Jan 2025
Multi-view biomedical foundation models for molecule-target and property prediction Parthasarathy Suryanarayanan Yunguang Qiu Shreyans Sethi Diwakar Mahajan Hongyang Li ... Bum Chul Kwon Pablo Meyer Feixiong Cheng Jianying Hu Joseph A. Morrone AI4CE 43 0 0 25 Oct 2024
DeepProtein: Deep Learning Library and Benchmark for Protein Sequence Learning Jiaqing Xie Yue Zhao 44 0 0 02 Oct 2024
PieClam: A Universal Graph Autoencoder Based on Overlapping Inclusive and Exclusive Communities Daniel Zilberg Ron Levie 40 0 0 18 Sep 2024
Joint Graph Rewiring and Feature Denoising via Spectral Resonance Jonas Linkerhagner Cheng Shi Ivan Dokmanić 44 0 0 13 Aug 2024
LipidBERT: A Lipid Language Model Pre-trained on METiS de novo Lipid Library Tianhao Yu Cai Yao Zhuorui Sun Feng Shi Lin Zhang ... Xicheng Zhang Jiali Zou Wenshou Wang C. Lai Kai Wang 26 3 0 12 Aug 2024
RICA2: Rubric-Informed, Calibrated Assessment of Actions Abrar Majeedi Viswanatha Reddy Gajjala Satya Sai Srinath Namburi Gnvv Yin Li CML 31 2 0 04 Aug 2024
KAGNNs: Kolmogorov-Arnold Networks meet Graph Learning Roman Bresson Giannis Nikolentzos G. Panagopoulos Michail Chatzianastasis Jun Pang Michalis Vazirgiannis 78 45 0 26 Jun 2024
On the Hölder Stability of Multiset and Graph Neural Networks Yair Davidson Nadav Dym 53 0 0 11 Jun 2024
Valid Conformal Prediction for Dynamic GNNs Ed Davis Ian Gallagher Daniel J. Lawson Patrick Rubin-Delanchy AI4CE 47 4 0 29 May 2024
Predicting Transonic Flowfields in Non-Homogeneous Unstructured Grids Using Autoencoder Graph Convolutional Networks Gabriele Immordino Andrea Vaiuso A. Ronch Marcello Righi AI4CE 21 3 0 07 May 2024
Multitask Extension of Geometrically Aligned Transfer Encoder Sung Moon Ko Sumin Lee Dae-Woong Jeong Hyunseung Kim Chanhui Lee Soorin Yim Sehui Han 39 1 0 03 May 2024
Cross-Block Fine-Grained Semantic Cascade for Skeleton-Based Sports Action Recognition Zhendong Liu Haifeng Xia Tong Guo Libo Sun Ming Shao Siyu Xia 36 2 0 30 Apr 2024
Graph Reinforcement Learning for Combinatorial Optimization: A Survey and Unifying Perspective Victor-Alexandru Darvariu Stephen Hailes Mirco Musolesi AI4CE 53 6 0 09 Apr 2024
Learning Heuristics for Transit Network Design and Improvement with Deep Reinforcement Learning Andrew Holliday A. El-geneidy Gregory Dudek 32 0 0 08 Apr 2024
Clustering for Protein Representation Learning Ruijie Quan Wenguan Wang Fan Ma Hehe Fan Yi Yang 39 5 0 30 Mar 2024
Why Attention Graphs Are All We Need: Pioneering Hierarchical Classification of Hematologic Cell Populations with LeukoGraph Fatemeh Nassajian Mojarrad Lorenzo Bini Thomas Matthes Stéphane Marchand-Maillet 27 1 0 28 Feb 2024
Enhancing Acute Kidney Injury Prediction through Integration of Drug Features in Intensive Care Units Gabriel D. M. Manalu Mulomba Mukendi Christian Songhee You Hyebong Choi 18 1 0 09 Jan 2024
Molecular Property Prediction Based on Graph Structure Learning Bangyi Zhao Weixia Xu Jihong Guan Shuigeng Zhou 19 7 0 28 Dec 2023
Molecular Hypergraph Neural Networks Junwu Chen Philippe Schwaller GNN 47 10 0 20 Dec 2023
Holistic chemical evaluation reveals pitfalls in reaction prediction models Victor Sabanza Gil Andres M Bran Malte Franke Remi Schlama J. Luterbacher Philippe Schwaller ELM 33 1 0 14 Dec 2023
MST-GAT: A Multimodal Spatial-Temporal Graph Attention Network for Time Series Anomaly Detection Chaoyue Ding Shiliang Sun Jing Zhao AI4TS 40 140 0 17 Oct 2023
ADMEOOD: Out-of-Distribution Benchmark for Drug Property Prediction Shuoying Wei Xinlong Wen Lida Zhu Songquan Li Rongbo Zhu OOD 22 1 0 11 Oct 2023
Cooperative Graph Neural Networks Ben Finkelshtein Xingyue Huang Michael M. Bronstein .Ismail .Ilkan Ceylan GNN 44 20 0 02 Oct 2023
DGSD: Dynamical Graph Self-Distillation for EEG-Based Auditory Spatial Attention Detection Cunhang Fan Hongyu Zhang Wei Huang Jun Xue Jianhua Tao Jiangyan Yi Zhao Lv Xiaopei Wu 25 12 0 07 Sep 2023
CktGNN: Circuit Graph Neural Network for Electronic Design Automation Zehao Dong Weidong Cao Muhan Zhang Dacheng Tao Yixin Chen Xuan Zhang GNN 34 31 0 31 Aug 2023
Efficient and Explainable Graph Neural Architecture Search via Monte-Carlo Tree Search Yuya Sasaki 40 0 0 30 Aug 2023
GKGNet: Group K-Nearest Neighbor based Graph Convolutional Network for Multi-Label Image Recognition Ruijie Yao Sheng Jin Lumin Xu Wang Zeng Wentao Liu Chao Qian Ping Luo Ji Wu 28 2 0 28 Aug 2023
A Survey of Imbalanced Learning on Graphs: Problems, Techniques, and Future Directions Zemin Liu Yuan N. Li Nan-Fang Chen Qian Wang Bryan Hooi Bin He FaML 18 13 0 26 Aug 2023
A Graph Encoder-Decoder Network for Unsupervised Anomaly Detection Mahsa Mesgaran A. Ben Hamza 31 3 0 15 Aug 2023
Graph Structural Residuals: A Learning Approach to Diagnosis Jan Lukas Augustin Oliver Niggemann 23 2 0 14 Aug 2023
Improving Reliable Navigation under Uncertainty via Predictions Informed by Non-Local Information Raihan Islam Arnob Gregory J. Stein 33 2 0 26 Jul 2023
Transferable Graph Neural Fingerprint Models for Quick Response to Future Bio-Threats Wei Chen Yihui Ren Ai Kagawa Matthew R. Carbone Sam Yen-Chi Chen ... Austin R. Clyde Arvind Ramanathan R. Stevens Hubertus Van Dam D. Lu OOD 32 2 0 17 Jul 2023
CardiGraphormer: Unveiling the Power of Self-Supervised Learning in Revolutionizing Drug Discovery Abhijit Gupta 23 0 0 03 Jul 2023
Curvature-enhanced Graph Convolutional Network for Biomolecular Interaction Prediction Cong Shen Pingjian Ding Junjie Wee Jialin Bi Jiawei Luo Kelin Xia GNN 14 6 0 23 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 35 0 0 21 Jun 2023
Context-Aware Self-Supervised Learning of Whole Slide Images Milan Aryal Nasim Yahya Soltani 24 5 0 07 Jun 2023
Is Rewiring Actually Helpful in Graph Neural Networks? Domenico Tortorella Alessio Micheli AI4CE 46 2 0 31 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 44 1 0 25 May 2023
Stability and Generalization of lp-Regularized Stochastic Learning for GCN Shiyu Liu Linsen Wei Shaogao Lv Ming Li MLT 25 0 0 20 May 2023
AGFormer: Efficient Graph Representation with Anchor-Graph Transformer Bo Jiang Fei Xu Ziyan Zhang Jin Tang Feiping Nie 42 4 0 12 May 2023
An Empirical Study of Realized GNN Expressiveness Yanbo Wang Muhan Zhang 42 9 0 16 Apr 2023
Symbiotic Message Passing Model for Transfer Learning between Anti-Fungal and Anti-Bacterial Domains Ronen Taub Tanya Wasserman Y. Savir 24 0 0 14 Apr 2023