Papers citing 'Molecular Graph Convolutions: Moving Beyond Fingerprints'

Title
A Simple and Yet Fairly Effective Defense for Graph Neural Networks Sofiane Ennadir Yassine Abbahaddou J. Lutzeyer Michalis Vazirgiannis Henrik Bostrom AAML 193 26 0 21 Feb 2024
Unveiling Molecular Moieties through Hierarchical Grad-CAM Graph Explainability Salvatore Contino Salvatore Contino Maria Rita Gulotta Ugo Perricone Roberto Pirrone 332 1 0 29 Jan 2024
Enhancing selectivity using Wasserstein distance based reweighing Pratik Worah OOD 268 0 0 21 Jan 2024
Molecular Property Prediction Based on Graph Structure Learning Bangyi Zhao Weixia Xu Jihong Guan Shuigeng Zhou 148 19 0 28 Dec 2023
Olfactory Label Prediction on Aroma-Chemical Pairs Laura Sisson Aryan Amit Barsainyan Mrityunjay Sharma Ritesh Kumar 104 2 0 26 Dec 2023
SE(3)-Invariant Multiparameter Persistent Homology for Chiral-Sensitive Molecular Property Prediction Andac Demir Francis Prael B. Kiziltan 225 3 0 12 Dec 2023
Robust Graph Neural Network based on Graph Denoising Victor M. Tenorio Samuel Rey Antonio G. Marques AAML 172 3 0 11 Dec 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
Multiparameter Persistent Homology for Molecular Property Prediction Andac Demir B. Kiziltan 161 2 0 17 Nov 2023
Advancing Drug Discovery with Enhanced Chemical Understanding via Asymmetric Contrastive Multimodal LearningJournal of Chemical Information and Modeling (JCIM), 2023 Hao Xu Yifei Wang Yunrui Li Pengyu Hong Pengyu Hong 325 1 0 11 Nov 2023
Graph Neural Networks with a Distribution of Parametrized GraphsInternational Conference on Machine Learning (ICML), 2023 See Hian Lee Feng Ji Kelin Xia Wee Peng Tay 263 1 0 25 Oct 2023
Symmetry-preserving graph attention network to solve routing problems at multiple resolutions Cong Dao Tran Thong Bach Truong-Son Hy 211 0 0 24 Oct 2023
MuseGNN: Forming Scalable, Convergent GNN Layers that Minimize a Sampling-Based EnergyInternational Conference on Learning Representations (ICLR), 2023 Haitian Jiang Renjie Liu Xiao Yan Zhenkun Cai Minjie Wang David Wipf Minjie Wang David Wipf GNN AI4CE 249 3 0 19 Oct 2023
From Continuous Dynamics to Graph Neural Networks: Neural Diffusion and Beyond Andi Han Dai Shi Lequan Lin Junbin Gao AI4CE GNN 262 33 0 16 Oct 2023
Atom-Motif Contrastive Transformer for Molecular Property Prediction Wentao Yu Shuo Chen Chen Gong Gang Niu Masashi Sugiyama ViT 219 2 0 11 Oct 2023
Are GATs Out of Balance?Neural Information Processing Systems (NeurIPS), 2023 Nimrah Mustafa Aleksandar Bojchevski R. Burkholz 330 9 0 11 Oct 2023
Graph learning in robotics: a surveyIEEE Access (IEEE Access), 2023 Francesca Pistilli Giuseppe Averta AI4CE GNN 189 16 0 06 Oct 2023
Factor Graph Neural NetworksJournal of machine learning research (JMLR), 2023 Zhen Zhang Mohammed Haroon Dupty Fan Wu Javen Qinfeng Shi Fan Wu AI4CE 260 47 0 02 Aug 2023
TimeGNN: Temporal Dynamic Graph Learning for Time Series ForecastingInternational Workshop on Complex Networks & Their Applications (CNTA), 2023 Nancy R. Xu Chrysoula Kosma Michalis Vazirgiannis AI4TS AI4CE 175 11 0 27 Jul 2023
CTAGE: Curvature-Based Topology-Aware Graph Embedding for Learning Molecular Representations Yili Chen Zhengyu Li Zheng Wan Hui Yu Xian Wei 162 1 0 25 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
Transferable Graph Neural Fingerprint Models for Quick Response to Future Bio-ThreatsInternational Conference on Machine Learning and Applications (ICMLA), 2023 Wei Chen Zhongjing Jiang Ai Kagawa Matthew R. Carbone Sam Yen-Chi Chen ... Austin R. Clyde Arvind Ramanathan R. Stevens Hubertus Van Dam D. Lu OOD 389 2 0 17 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 122 15 0 07 Jul 2023
PlanE: Representation Learning over Planar GraphsNeural Information Processing Systems (NeurIPS), 2023 Radoslav Dimitrov Zeyang Zhao Ralph Abboud .Ismail .Ilkan Ceylan GNN 280 14 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 239 5 0 30 Jun 2023
Multi-Task Learning with Loop Specific Attention for CDR Structure Prediction Eleni Giovanoudi Dimitrios Rafailidis 223 1 0 22 Jun 2023
StrainTensorNet: Predicting crystal structure elastic properties using SE(3)-equivariant graph neural networksPhysical Review Research (Phys. Rev. Res.), 2023 T. Pakornchote A. Ektarawong Thiparat Chotibut 131 6 0 22 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
Generated Graph DetectionInternational Conference on Machine Learning (ICML), 2023 Yi Ma Zhikun Zhang Ning Yu Xinlei He Michael Backes Yun Shen Yang Zhang 130 0 0 13 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 342 6 0 02 Jun 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 219 42 0 29 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 209 11 0 12 May 2023
Zoo Guide to Network Embedding Anthony Baptista Rubén J. Sánchez-García A. Baudot Ginestra Bianconi GNN 171 10 0 05 May 2023
Molecule-Morphology Contrastive Pretraining for Transferable Molecular RepresentationbioRxiv (bioRxiv), 2023 Cuong Q. Nguyen Dante A. Pertusi K. Branson AI4CE 148 15 0 27 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 177 34 0 24 Apr 2023
Medium. Permeation: SARS-COV-2 Painting Creation by Generative Model Yuanfu Yang Iuan-Kai Fang Min Sun S. Hsu MedIm 153 0 0 22 Apr 2023
GraphGANFed: A Federated Generative Framework for Graph-Structured Molecules Towards Efficient Drug DiscoveryIEEE/ACM Transactions on Computational Biology & Bioinformatics (TCBB), 2023 Daniel Manu Jingjing Yao Wuji Liu Xiang Sun FedML 156 17 0 11 Apr 2023
Development and Evaluation of Conformal Prediction Methods for QSAR Yuting Xu Andy Liaw R. Sheridan V. Svetnik 117 4 0 03 Apr 2023
Provably Convergent Subgraph-wise Sampling for Fast GNN Training Jie Wang Zhihao Shi Xize Liang Shuiwang Ji Bin Li Feng Wu 163 0 0 17 Mar 2023
Robust Mid-Pass Filtering Graph Convolutional NetworksThe Web Conference (WWW), 2023 Jincheng Huang Lun Du Xu Chen Qiang Fu Shi Han Dongmei Zhang AAML 183 51 0 16 Feb 2023
Is Distance Matrix Enough for Geometric Deep Learning?Neural Information Processing Systems (NeurIPS), 2023 Zian Li Xiyuan Wang Yinan Huang Muhan Zhang 232 23 0 11 Feb 2023
Graph Neural Network Based Surrogate Model of Physics Simulations for Geometry DesignIEEE Symposium Series on Computational Intelligence (IEEE SSCI), 2022 Jian Cheng Wong C. Ooi Joyjit Chattoraj Lucas Lestandi Guoying Dong Umesh Kizhakkinan D. W. Rosen M. Jhon M. Dao AI4CE PINN 180 13 0 01 Feb 2023
Zero-One Laws of Graph Neural NetworksNeural Information Processing Systems (NeurIPS), 2023 Sam Adam-Day Theodor-Mihai Iliant .Ismail .Ilkan Ceylan GNN AI4CE 210 7 0 30 Jan 2023
Graph Scattering beyond Wavelet ShacklesNeural Information Processing Systems (NeurIPS), 2023 Christian Koke Gitta Kutyniok 161 5 0 26 Jan 2023
Classification of vertices on social networks by multiple approaches Hacı İsmail Aslan Chang Choi Hoon Ko 88 0 0 13 Jan 2023
Interpretable models for extrapolation in scientific machine learningDigital Discovery (DD), 2022 Eric S. Muckley J. Saal B. Meredig C. Roper James H. Martin 163 52 0 16 Dec 2022
GAUCHE: A Library for Gaussian Processes in ChemistryNeural Information Processing Systems (NeurIPS), 2022 Ryan-Rhys Griffiths Leo Klarner Henry B. Moss Aditya Ravuri Sang T. Truong ... A. Lee Bingqing Cheng Alán Aspuru-Guzik P. Schwaller Jian Tang GP 335 55 0 06 Dec 2022
An open unified deep graph learning framework for discovering drug leads Yueming Yin Haifeng Hu Zhen Yang Jitao Yang Chun Jimmie Ye Jiansheng Wu W. Goh 321 1 0 06 Dec 2022
BARTSmiles: Generative Masked Language Models for Molecular RepresentationsJournal of Chemical Information and Modeling (JCIM), 2022 Gayane Chilingaryan Hovhannes Tamoyan Ani Tevosyan N. Babayan L. Khondkaryan Karen Hambardzumyan Zaven Navoyan Hrant Khachatrian Armen Aghajanyan SSL 185 38 0 29 Nov 2022