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
DiVR: incorporating context from diverse VR scenes for human trajectory prediction Franz Franco Gallo Hui-Yin Wu L. Sassatelli 181 2 0 13 Nov 2024
An unified approach to link prediction in collaboration networks Juan Sosa Diego Martínez Nicolás Guerrero 102 2 0 01 Nov 2024
LLaMo: Large Language Model-based Molecular Graph AssistantNeural Information Processing Systems (NeurIPS), 2024 Jinyoung Park Minseong Bae Dohwan Ko Hyunwoo J. Kim 211 15 0 31 Oct 2024
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 309 2 0 25 Oct 2024
FlexMol: A Flexible Toolkit for Benchmarking Molecular Relational LearningNeural Information Processing Systems (NeurIPS), 2024 Sizhe Liu Jun Xia Lecheng Zhang Yuchen Liu Yue Liu ... Zhangyang Gao Bozhen Hu Cheng Tan Hongxin Xiang Stan Z. Li 183 4 0 19 Oct 2024
Many-body Expansion Based Machine Learning Models for Octahedral Transition Metal Complexes Ralf Meyer Daniel B K Chu Heather J. Kulik 126 2 0 12 Oct 2024
KinDEL: DNA-Encoded Library Dataset for Kinase Inhibitors Benson Chen Tomasz Danel Patrick J. McEnaney Patrick J. McEnaney Nikhil Jain ... Daniel M Whalen Divya Kanichar Christoph Klein Emily Fox R. Edward Watts 171 1 0 11 Oct 2024
Is uniform expressivity too restrictive? Towards efficient expressivity of graph neural networks Sammy Khalife Josué Tonelli-Cueto 147 0 0 02 Oct 2024
DeepProtein: Deep Learning Library and Benchmark for Protein Sequence Learning Jiaqing Xie Yue Zhao 360 2 0 02 Oct 2024
One Node Per User: Node-Level Federated Learning for Graph Neural Networks Zhidong Gao Yuanxiong Guo Yanmin Gong FedML 107 1 0 29 Sep 2024
Sequential Signal Mixing Aggregation for Message Passing Graph Neural NetworksNeural Information Processing Systems (NeurIPS), 2024 Mitchell Keren Taraday Almog David Chaim Baskin 186 3 0 28 Sep 2024
MUSE: Integrating Multi-Knowledge for Knowledge Graph CompletionInternational Conference on Advanced Data Mining and Applications (ADMA), 2024 Pengjie Liu 109 1 0 26 Sep 2024
NeuroPath: A Neural Pathway Transformer for Joining the Dots of Human ConnectomesNeural Information Processing Systems (NeurIPS), 2024 Ziquan Wei Tingting Dan Jiaqi Ding Guorong Wu MedIm 311 3 0 26 Sep 2024
Dumpling GNN: Hybrid GNN Enables Better ADC Payload Activity Prediction Based on Chemical Structure Shengjie Xu Lingxi Xie 99 1 0 23 Sep 2024
PieClam: A Universal Graph Autoencoder Based on Overlapping Inclusive and Exclusive Communities Daniel Zilberg Ron Levie 154 1 0 18 Sep 2024
Molecular Graph Representation Learning via Structural Similarity Information Chengyu Yao Hong Huang Hang Gao Fengge Wu Haiming Chen Junsuo Zhao 145 2 0 13 Sep 2024
Unlocking Potential Binders: Multimodal Pretraining DEL-Fusion for Denoising DNA-Encoded Libraries Chunbin Gu Mutian He Hanqun Cao Guangyong Chen Chang-Yu Hsieh Ge Liu AI4CE 199 2 0 07 Sep 2024
On the design space between molecular mechanics and machine learning force fieldsApplied Physics Reviews (APR), 2024 Yuanqing Wang Kenichiro Takaba Michael S. Chen Marcus Wieder Yuzhi Xu ... Kyunghyun Cho Joe G. Greener Peter K. Eastman Stefano Martiniani M. Tuckerman AI4CE 250 16 0 03 Sep 2024
GSpect: Spectral Filtering for Cross-Scale Graph ClassificationIEEE Transactions on Network Science and Engineering (TNSE), 2024 Xinming Zhang Wenchuan Yang Jiawei Feng Bitao Dai Tianci Bu Xin Lu 158 4 0 31 Aug 2024
Cross-Modal Learning for Chemistry Property Prediction: Large Language Models Meet Graph Machine Learning Sakhinana Sagar Srinivas Venkataramana Runkana AI4CE 199 5 0 27 Aug 2024
Advanced atom-level representations for protein flexibility prediction utilizing graph neural networks Sina Sarparast Aldo Zaimi Maximilian Ebert Michael-Rock Goldsmith AI4CE 134 1 0 22 Aug 2024
Graph Classification with GNNs: Optimisation, Representation and Inductive BiasEuropean Conference on Artificial Intelligence (ECAI), 2024 P. Krishna Kumar a H. G. Ramaswamy 198 0 0 17 Aug 2024
Joint Graph Rewiring and Feature Denoising via Spectral ResonanceInternational Conference on Learning Representations (ICLR), 2024 Jonas Linkerhagner Cheng Shi Ivan Dokmanić 538 3 0 13 Aug 2024
From Graphs to Qubits: A Critical Review of Quantum Graph Neural Networks Andrea Ceschini Francesco Mauro Francesca De Falco A. Sebastianelli A. Verdone A. Rosato Bertrand Le Saux Massimo Panella Paolo Gamba Silvia Liberata Ullo GNN AI4CE 192 5 0 12 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 109 5 0 12 Aug 2024
SMILES-Mamba: Chemical Mamba Foundation Models for Drug ADMET Prediction Bohao Xu Yingzhou Lu Chenhao Li Ling Yue Xiao Wang Nan Hao Tianfan Fu Jim Chen Mamba 80 15 0 11 Aug 2024
MUSE: Multi-Knowledge Passing on the Edges, Boosting Knowledge Graph CompletionInternational Conference on Machine Learning and Computing (ICMLC), 2024 Pengjie Liu 71 0 0 09 Aug 2024
RICA2: Rubric-Informed, Calibrated Assessment of ActionsEuropean Conference on Computer Vision (ECCV), 2024 Abrar Majeedi Viswanatha Reddy Gajjala Satya Sai Srinath Namburi Gnvv Yin Li CML 380 11 0 04 Aug 2024
Distribution Learning for Molecular Regression Nima Shoghi Pooya Shoghi Anuroop Sriram Abhishek Das OOD 268 1 0 30 Jul 2024
DTFormer: A Transformer-Based Method for Discrete-Time Dynamic Graph Representation Learning Xi Chen Yun Xiong Siwei Zhang Jiawei Zhang Yao Zhang Shiyang Zhou Xixi Wu Mingyang Zhang Tengfei Liu Weiqiang Wang AI4CE 242 5 0 26 Jul 2024
LLMExplainer: Large Language Model based Bayesian Inference for Graph Explanation Generation Jiaxing Zhang Jiayi Liu Dongsheng Luo Jennifer Neville Hua Wei 187 10 0 22 Jul 2024
TinyGraph: Joint Feature and Node Condensation for Graph Neural Networks Ruijie Du Yanning Shen DD 229 7 0 10 Jul 2024
Foundations and Frontiers of Graph Learning Theory Yu Huang Min Zhou Menglin Yang Zhen Wang Muhan Zhang Jie Wang Hong Xie Hao Wang Defu Lian Enhong Chen AI4CE GNN 347 5 0 03 Jul 2024
SF-GNN: Self Filter for Message Lossless Propagation in Deep Graph Neural Network Yushan Zhu Wen Zhang Yajing Xu Zhen Yao Yin Hua Huajun Chen 183 0 0 03 Jul 2024
Structure-Aware Consensus Network on Graphs with Few Labeled Nodes Shuaike Xu Xiaolin Zhang Peng Zhang Kun Zhan 277 1 0 02 Jul 2024
YZS-model: A Predictive Model for Organic Drug Solubility Based on Graph Convolutional Networks and Transformer-Attention Chenxu Wang Haowei Ming Jian He Yao Lu Junhong Chen 149 0 0 27 Jun 2024
KAGNNs: Kolmogorov-Arnold Networks meet Graph Learning Roman Bresson Giannis Nikolentzos G. Panagopoulos Michail Chatzianastasis Jun Pang Michalis Vazirgiannis 470 77 0 26 Jun 2024
Graph Representation Learning Strategies for Omics Data: A Case Study on Parkinson's Disease Elisa Gómez de Lope Saurabh Deshpande Ramón Viñas Torné Pietro Lio Enrico Glaab Stéphane P. A. Bordas 103 1 0 20 Jun 2024
A Spectral Framework for Evaluating Geodesic Distances Between Graphs S. S. Shuvo Ali Aghdaei Zhuo Feng 257 0 0 15 Jun 2024
On the Hölder Stability of Multiset and Graph Neural Networks Yair Davidson Nadav Dym 451 4 0 11 Jun 2024
What Can We Learn from State Space Models for Machine Learning on Graphs? Yinan Huang Siqi Miao Pan Li 187 11 0 09 Jun 2024
SpanGNN: Towards Memory-Efficient Graph Neural Networks via Spanning Subgraph Training Xizhi Gu Hongzheng Li Shihong Gao Xinyan Zhang Lei Chen Yingxia Shao GNN 157 1 0 07 Jun 2024
Beyond 5G Network Failure Classification for Network Digital Twin Using Graph Neural Network Abubakar Isah I. Aliyu Jaechan Shim Hoyong Ryu Jinsul Kim 110 1 0 06 Jun 2024
Using GNN property predictors as molecule generators Felix Therrien Edward H. Sargent Oleksandr Voznyy 155 6 0 05 Jun 2024
Residual Connections and Normalization Can Provably Prevent Oversmoothing in GNNs Michael Scholkemper Xinyi Wu Ali Jadbabaie Michael T. Schaub 448 19 0 05 Jun 2024
In-Context Learning of Physical Properties: Few-Shot Adaptation to Out-of-Distribution Molecular Graphs Grzegorz Kaszuba Amirhossein D. Naghdi Dario Massa Stefanos Papanikolaou Andrzej Jaszkiewicz Piotr Sankowski AI4CE OODD 143 1 0 03 Jun 2024
A Multi-Graph Convolutional Neural Network Model for Short-Term Prediction of Turning Movements at Signalized Intersections Jewel Rana Palit Osama A Osman 86 0 0 02 Jun 2024
Ensemble Model With Bert,Roberta and Xlnet For Molecular property prediction Junling Hu 153 2 0 30 May 2024
Valid Conformal Prediction for Dynamic GNNs Ed Davis Ian Gallagher Daniel J. Lawson Patrick Rubin-Delanchy AI4CE 459 7 0 29 May 2024
Injecting Hierarchical Biological Priors into Graph Neural Networks for Flow Cytometry Prediction Fatemeh Nassajian Mojarrad Lorenzo Bini Thomas Matthes Stéphane Marchand-Maillet AI4CE 300 0 0 28 May 2024