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Molecular Graph Convolutions: Moving Beyond Fingerprints

2 March 2016

Papers citing "Molecular Graph Convolutions: Moving Beyond Fingerprints"

50 / 439 papers shown

Title
Deep representation learning: Fundamentals, Perspectives, Applications, and Open Challenges K. T. Baghaei Amirreza Payandeh Pooya Fayyazsanavi Shahram Rahimi Zhiqian Chen Somayeh Bakhtiari Ramezani FaML AI4TS 199 10 0 27 Nov 2022
Molecular Joint Representation Learning via Multi-modal InformationIEEE/ACM Transactions on Computational Biology & Bioinformatics (TCBB), 2022 Tianyu Wu Yang Tang Qiyu Sun Luolin Xiong 130 21 0 25 Nov 2022
BatmanNet: Bi-branch Masked Graph Transformer Autoencoder for Molecular Representation Zhen Wang Zheng Feng Yanjun Li Bowen Li Yongrui Wang C. Sha Min He Xiaolin Li AI4CE 189 11 0 25 Nov 2022
Machine Learning for Screening Large Organic Molecules C. Gaul S. Cuesta-López 103 6 0 23 Nov 2022
Supervised Pretraining for Molecular Force Fields and Properties Prediction Yantao Du Weihao Gao Wen Xiao Zhirui Wang Chong Wang Liang Xiang AI4CE 122 9 0 23 Nov 2022
Comprehensive Analysis of Over-smoothing in Graph Neural Networks from Markov Chains Perspective Weichen Zhao Chenguang Wang Congying Han Tiande Guo 162 1 0 12 Nov 2022
Rotation-equivariant Graph Neural Networks for Learning Glassy Liquids RepresentationsSciPost Physics (SciPost Phys.), 2022 F. Pezzicoli Guillaume Charpiat François P. Landes 155 11 0 06 Nov 2022
Weisfeiler and Leman go Hyperbolic: Learning Distance Preserving Node RepresentationsInternational Conference on Artificial Intelligence and Statistics (AISTATS), 2022 Giannis Nikolentzos Michail Chatzianastasis Michalis Vazirgiannis 162 9 0 04 Nov 2022
A 3D-Shape Similarity-based Contrastive Approach to Molecular Representation Learning Austin O. Atsango N. Diamant Ziqing Lu Tommaso Biancalani Gabriele Scalia Kangway V Chuang 130 2 0 03 Nov 2022
A Systematic Survey of Chemical Pre-trained ModelsInternational Joint Conference on Artificial Intelligence (IJCAI), 2022 Jun Xia Yanqiao Zhu Yuanqi Du Stan Z.Li AI4CE 314 61 0 29 Oct 2022
Generalizability of Functional Forms for Interatomic Potential Models Discovered by Symbolic RegressionPHYSICAL REVIEW MATERIALS (Phys. Rev. Mater.), 2022 Alberto Hernandez Tim Mueller 125 2 0 27 Oct 2022
PEMP: Leveraging Physics Properties to Enhance Molecular Property PredictionInternational Conference on Information and Knowledge Management (CIKM), 2022 Yuancheng Sun Yimeng Chen Weizhi Ma Wenhao Huang Kang Liu Zhiming Ma Wei-Ying Ma Yanyan Lan 181 8 0 18 Oct 2022
Substructure-Atom Cross Attention for Molecular Representation Learning Jiye G. Kim Seungbeom Lee Dongwoo Kim SungSoo Ahn Jaesik Park 108 4 0 15 Oct 2022
Microscopy is All You Need Sergei V. Kalinin Rama K Vasudevan Yongtao Liu Ayana Ghosh Kevin M. Roccapriore M. Ziatdinov 143 1 0 12 Oct 2022
Graph Classification via Discriminative Edge Feature LearningPattern Recognition (Pattern Recogn.), 2022 Yang Yi Xuequan Lu Shang Gao A. Robles-Kelly Yuejie Zhang GNN 196 11 0 05 Oct 2022
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 323 48 0 12 Sep 2022
Learning task-specific features for 3D pointcloud graph creation Elias Abad Rocamora Javier Ruiz-Hidalgo 3DPC 124 0 0 02 Sep 2022
MolGraph: a Python package for the implementation of molecular graphs and graph neural networks with TensorFlow and Keras Alexander Kensert G. Desmet D. Cabooter 159 9 0 21 Aug 2022
Enhancing Graph Contrastive Learning with Node Similarity Hongliang Chi Yao Ma SSL 101 3 0 13 Aug 2022
Physical Pooling Functions in Graph Neural Networks for Molecular Property PredictionComputers and Chemical Engineering (CCE), 2022 Artur M. Schweidtmann Jan G. Rittig Jana M. Weber Martin Grohe Manuel Dahmen K. Leonhard Alexander Mitsos 191 36 0 27 Jul 2022
Graph Neural Network and Spatiotemporal Transformer Attention for 3D Video Object Detection from Point CloudsIEEE Transactions on Pattern Analysis and Machine Intelligence (TPAMI), 2021 Junbo Yin Jianbing Shen Xin Gao David J. Crandall Ruigang Yang 3DPC ViT 208 77 0 26 Jul 2022
Graph neural networks for the prediction of molecular structure-property relationships Jan G. Rittig Qing-Bin Gao Manuel Dahmen Alexander Mitsos Artur M. Schweidtmann AI4CE 245 17 0 25 Jul 2022
Flowsheet synthesis through hierarchical reinforcement learning and graph neural networksAIChE Journal (AIChE J.), 2022 Laura Stops Roel Leenhouts Qitong Gao Artur M. Schweidtmann AI4CE 101 36 0 25 Jul 2022
Energy-Motivated Equivariant Pretraining for 3D Molecular GraphsAAAI Conference on Artificial Intelligence (AAAI), 2022 Rui Jiao Jiaqi Han Wenbing Huang Yu Rong Yang Liu AI4CE 291 59 0 18 Jul 2022
FunQG: Molecular Representation Learning Via Quotient GraphsJournal of Chemical Information and Modeling (JCIM), 2022 H. Hajiabolhassan Zahra Taheri Ali Hojatnia Yavar Taheri Yeganeh 77 13 0 18 Jul 2022
Molecular-orbital-based Machine Learning for Open-shell and Multi-reference Systems with Kernel Addition Gaussian Process RegressionJournal of Chemical Physics (JCP), 2022 Lixue Cheng Jiace Sun J. E. Deustua Vignesh C. Bhethanabotla Thomas F. Miller 102 11 0 17 Jul 2022
Graph Neural Networks for Temperature-Dependent Activity Coefficient Prediction of Solutes in Ionic LiquidsComputers and Chemical Engineering (CCE), 2022 Jan G. Rittig Karim Ben Hicham Artur M. Schweidtmann Manuel Dahmen Alexander Mitsos 189 59 0 23 Jun 2022
Efficient and Accurate Physics-aware Multiplex Graph Neural Networks for 3D Small Molecules and Macromolecule Complexes Shuo-feng Zhang Yang Liu Lei Xie GNN AI4CE 139 13 0 06 Jun 2022
Shortest Path Networks for Graph Property PredictionLOG IN (LOG IN), 2022 Ralph Abboud Radoslav Dimitrov .Ismail .Ilkan Ceylan GNN 436 63 0 02 Jun 2022
An Empirical Study of Retrieval-enhanced Graph Neural NetworksEuropean Conference on Artificial Intelligence (ECAI), 2022 Dingmin Wang Shengchao Liu Hanchen Wang Bernardo Cuenca Grau Linfeng Song Jian Tang Song Le Qi Liu 223 1 0 01 Jun 2022
3D Graph Contrastive Learning for Molecular Property PredictionbioRxiv (bioRxiv), 2022 Kisung Moon Sunyoung Kwon 194 25 0 31 May 2022
Molecular Dipole Moment Learning via Rotationally Equivariant Gaussian Process Regression with Derivatives in Molecular-orbital-based Machine LearningJournal of Chemical Physics (JCP), 2022 Jiace Sun Lixue Cheng Thomas F. Miller 177 3 0 31 May 2022
Temporal Multiresolution Graph Neural Networks For Epidemic Prediction Truong-Son Hy V. Nguyen Long Tran-Thanh Risi Kondor AI4TS AI4CE 285 13 0 30 May 2022
Personalized PageRank Graph Attention NetworksIEEE International Conference on Acoustics, Speech, and Signal Processing (ICASSP), 2022 Julie Choi GNN 72 8 0 27 May 2022
Dynamic Network Reconfiguration for Entropy Maximization using Deep Reinforcement LearningLOG IN (LOG IN), 2022 C. Doorman Victor-Alexandru Darvariu Stephen Hailes Mirco Musolesi 123 3 0 26 May 2022
Not too little, not too much: a theoretical analysis of graph (over)smoothingNeural Information Processing Systems (NeurIPS), 2022 Nicolas Keriven 285 137 0 24 May 2022
A graph representation of molecular ensembles for polymer property predictionChemical Science (Chem. Sci.), 2022 Matteo Aldeghi Connor W. Coley AI4CE 241 68 0 17 May 2022
Partial Product Aware Machine Learning on DNA-Encoded Libraries P. Binder Meghan Lawler LaShadric C Grady N. Carlson Sumudu P. Leelananda S. Belyanskaya Joe Franklin Nicolas P. Tilmans Henri Palacci 129 6 0 16 May 2022
Chemical transformer compression for accelerating both training and inference of molecular modeling Yi Yu K. Börjesson 112 0 0 16 May 2022
High Performance of Gradient Boosting in Binding Affinity Prediction Dmitrii Gavrilev Nurlybek Amangeldiuly Sergei Ivanov Evgeny Burnaev AI4CE 174 2 0 14 May 2022
FP-GNN: a versatile deep learning architecture for enhanced molecular property prediction Hanxuan Cai Huimin Zhang Duancheng Zhao Jingxing Wu Ling Wang 128 172 0 08 May 2022
Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical SpaceJournal of Chemical Theory and Computation (JCTC), 2022 Lixue Cheng Jiace Sun Thomas F. Miller 146 14 0 21 Apr 2022
Finding MNEMON: Reviving Memories of Node EmbeddingsConference on Computer and Communications Security (CCS), 2022 Yun Shen Yufei Han Zhikun Zhang Min Chen Tingyue Yu Michael Backes Yang Zhang Gianluca Stringhini 151 15 0 14 Apr 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 410 95 0 28 Mar 2022
Meaningful machine learning models and machine-learned pharmacophores from fragment screening campaigns C. Poelking G. Chessari C. Murray Richard J. Hall Lucy J. Colwell M. Verdonk 113 6 0 25 Mar 2022
Deep Transfer Learning with Graph Neural Network for Sensor-Based Human Activity RecognitionIEEE International Conference on Bioinformatics and Biomedicine (BIBM), 2022 Yan Yan T. Liao Jinjin Zhao Jiahong Wang Liang Ma Wei Lv Jing Xiong Lei Wang 137 29 0 14 Mar 2022
Online Graph Learning from Social InteractionsAsilomar Conference on Signals, Systems and Computers (ACSSC), 2021 Valentina Shumovskaia K. Ntemos Stefan Vlaski Ali H. Sayed 91 7 0 11 Mar 2022
GAP: Differentially Private Graph Neural Networks with Aggregation PerturbationUSENIX Security Symposium (USENIX Security), 2022 Sina Sajadmanesh Ali Shahin Shamsabadi A. Bellet D. Gática-Pérez 239 92 0 02 Mar 2022
Concept Graph Neural Networks for Surgical Video UnderstandingIEEE Transactions on Medical Imaging (IEEE TMI), 2022 Yutong Ban J. Eckhoff Thomas M. Ward Daniel A. Hashimoto O. Meireles Daniela Rus Guy Rosman NAI 189 30 0 27 Feb 2022
Graph Convolutional Networks for Multi-modality Medical Imaging: Methods, Architectures, and Clinical Applications Kexin Ding Mu Zhou Zichen Wang Qiao Liu C. Arnold Shaoting Zhang Dimitris N. Metaxas GNN MedIm AI4CE 212 14 0 17 Feb 2022