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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
Learning Gradient Fields for Molecular Conformation GenerationInternational Conference on Machine Learning (ICML), 2021 Chence Shi Shitong Luo Minkai Xu Jian Tang DiffM AI4CE 384 237 0 09 May 2021
Accurate Prediction of Free Solvation Energy of Organic Molecules via Graph Attention Network and Message Passing Neural Network from Pairwise Atomistic Interactions Ramin Ansari Amirata Ghorbani 148 2 0 15 Apr 2021
Graph UnlearningConference on Computer and Communications Security (CCS), 2021 Min Chen Zhikun Zhang Tianhao Wang Michael Backes Mathias Humbert Yang Zhang MU 166 184 0 27 Mar 2021
Quantum Mechanics and Machine Learning Synergies: Graph Attention Neural Networks to Predict Chemical ReactivityJournal of Chemical Information and Modeling (JCIM), 2021 Mohammadamin Tavakoli Aaron Mood David Van Vranken Pierre Baldi GNN AI4CE 107 33 0 24 Mar 2021
Adversarial Graph DisentanglementIEEE Transactions on Artificial Intelligence (IEEE TAI), 2021 Shuai Zheng Zhenfeng Zhu Zhizhe Liu Shuiwang Ji Yao Zhao 253 10 0 12 Mar 2021
Scaffold Embeddings: Learning the Structure Spanned by Chemical Fragments, Scaffolds and Compounds Austin R. Clyde A. Ramanathan Rick L. Stevens 81 4 0 11 Mar 2021
Graph Neural Networks Inspired by Classical Iterative AlgorithmsInternational Conference on Machine Learning (ICML), 2021 Yongyi Yang T. Liu Yangkun Wang Jinjing Zhou Quan Gan Zhewei Wei Zheng Zhang Zengfeng Huang David Wipf 288 90 0 10 Mar 2021
Molecular modeling with machine-learned universal potential functions Ke Liu Zekun Ni Zhenyu Zhou Suocheng Tan Xun Zou Haoming Xing Xiangyan Sun Qi Han Junqiu Wu Jie Fan 88 3 0 06 Mar 2021
GLAMOUR: Graph Learning over Macromolecule Representations Somesh Mohapatra Joyce An Rafael Gómez-Bombarelli AI4CE 145 2 0 03 Mar 2021
SeaPearl: A Constraint Programming Solver guided by Reinforcement LearningIntegration of AI and OR Techniques in Constraint Programming (CPAIOR), 2021 Félix Chalumeau Ilan Coulon Quentin Cappart Louis-Martin Rousseau 152 23 0 18 Feb 2021
Artificial Intelligence based Autonomous Molecular Design for Medical Therapeutic: A Perspective R. P. Joshi Neeraj Kumar 130 3 0 10 Feb 2021
Equivariant message passing for the prediction of tensorial properties and molecular spectraInternational Conference on Machine Learning (ICML), 2021 Kristof T. Schütt Oliver T. Unke M. Gastegger 288 656 0 05 Feb 2021
Interpretable discovery of new semiconductors with machine learning Hitarth Choubisa Petar Todorović Joao M. Pina D. Parmar Ziliang Li Oleksandr Voznyy Isaac Tamblyn E. Sciences 172 9 0 12 Jan 2021
Learn molecular representations from large-scale unlabeled molecules for drug discovery Pengyong Li Jun Wang Yixuan Qiao Hao Chen Yihuan Yu Xiaojun Yao Peng Gao Guotong Xie Sen Song GNN 104 35 0 21 Dec 2020
Graph Neural Networks: Taxonomy, Advances and TrendsACM Transactions on Intelligent Systems and Technology (ACM TIST), 2020 Yu Zhou Haixia Zheng Xin Huang Shufeng Hao Dengao Li Jumin Zhao AI4TS 515 164 0 16 Dec 2020
Molecular machine learning with conformer ensembles Simon Axelrod Rafael Gómez-Bombarelli AI4CE 187 58 0 15 Dec 2020
Movie Summarization via Sparse Graph ConstructionAAAI Conference on Artificial Intelligence (AAAI), 2020 Pinelopi Papalampidi Frank Keller Mirella Lapata 264 34 0 14 Dec 2020
SB-MTL: Score-based Meta Transfer-Learning for Cross-Domain Few-Shot Learning J. Cai B. Cai S. Shen 83 8 0 03 Dec 2020
Towards explainable message passing networks for predicting carbon dioxide adsorption in metal-organic frameworks Ali Raza Faaiq G. Waqar Arni Sturluson Cory M. Simon Xiaoli Z. Fern AI4CE 164 3 0 02 Dec 2020
Advanced Graph and Sequence Neural Networks for Molecular Property Prediction and Drug Discovery Zhengyang Wang Meng Liu Youzhi Luo Zhao Xu Yaochen Xie ... Lei Cai Q. Qi Zhuoning Yuan Tianbao Yang Shuiwang Ji 260 114 0 02 Dec 2020
Attention-Based Learning on Molecular Ensembles Kangway V Chuang Michael J. Keiser 121 8 0 25 Nov 2020
Making Graph Neural Networks Worth It for Low-Data Molecular Machine Learning Aneesh S. Pappu Brooks Paige GNN AI4CE 105 14 0 24 Nov 2020
Lipophilicity Prediction with Multitask Learning and Molecular Substructures Representation N. Lukashina Alisa Alenicheva Elizaveta M. Vlasova Artem Kondiukov A. Khakimova Emil Magerramov Nikita Churikov A. Shpilman 118 5 0 24 Nov 2020
Message Passing Networks for Molecules with Tetrahedral Chirality L. Pattanaik O. Ganea Ian Coley K. Jensen W. Green Connor W. Coley GNN 180 26 0 24 Nov 2020
Comparison of Atom Representations in Graph Neural Networks for Molecular Property PredictionIEEE International Joint Conference on Neural Network (IJCNN), 2020 Agnieszka Pocha Tomasz Danel Lukasz Maziarka GNN 133 8 0 23 Nov 2020
On the equivalence of molecular graph convolution and molecular wave function with poor basis setNeural Information Processing Systems (NeurIPS), 2020 Masashi Tsubaki T. Mizoguchi 96 10 0 16 Nov 2020
Quantum deep field: data-driven wave function, electron density generation, and atomization energy prediction and extrapolation with machine learningPhysical Review Letters (PRL), 2020 Masashi Tsubaki T. Mizoguchi 88 43 0 16 Nov 2020
Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures Shuo-feng Zhang Yang Liu Lei Xie GNN 152 66 0 15 Nov 2020
Polymer Informatics: Current Status and Critical Next Steps Lihua Chen G. Pilania Rohit Batra T. D. Huan Chiho Kim Christopher Kuenneth R. Ramprasad AI4CE 150 213 0 01 Nov 2020
ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction Seyone Chithrananda Gabriel Grand Bharath Ramsundar AI4CE 415 559 0 19 Oct 2020
Predicting Chemical Properties using Self-Attention Multi-task Learning based on SMILES RepresentationInternational Conference on Pattern Recognition (ICPR), 2020 Sangrak Lim Yong Oh Lee 151 20 0 19 Oct 2020
Learning a Continuous Representation of 3D Molecular Structures with Deep Generative Models Matthew Ragoza Tomohide Masuda D. Koes DiffM MedIm 278 35 0 17 Oct 2020
Machine Learning Force Fields Oliver T. Unke Stefan Chmiela H. E. Sauceda M. Gastegger I. Poltavsky Kristof T. Schütt A. Tkatchenko K. Müller AI4CE 317 1,127 0 14 Oct 2020
Framework for Designing Filters of Spectral Graph Convolutional Neural Networks in the Context of Regularization Theory Asif Salim S. Sumitra GNN 76 3 0 29 Sep 2020
Improving Graph Property Prediction with Generalized Readout Functions Eric Alcaide OOD AI4CE 115 0 0 21 Sep 2020
Chemical Property Prediction Under Experimental BiasesScientific Reports (Sci Rep), 2020 Yang Liu H. Kashima AI4CE 122 4 0 18 Sep 2020
Generate Novel Molecules With Target Properties Using Conditional Generative Models Abhinav Sagar 161 0 0 15 Sep 2020
Scalar Coupling Constant Prediction Using Graph Embedding Local Attention EncoderIEEE Access (IEEE Access), 2020 Caiqing Jian Xinyu Cheng Jian Zhang Lihui Wang 80 2 0 07 Sep 2020
Graph Convolutional Neural Networks with Node Transition Probability-based Message Passing and DropNode RegularizationExpert systems with applications (ESWA), 2020 T. Do Duc Minh Nguyen Giannis Bekoulis Adrian Munteanu Nikos Deligiannis 185 45 0 28 Aug 2020
Augmenting Molecular Images with Vector Representations as a Featurization Technique for Drug ClassificationIEEE International Conference on Acoustics, Speech, and Signal Processing (ICASSP), 2020 Daniel de Marchi A. Budhiraja 103 2 0 09 Aug 2020
Coarse Graining Molecular Dynamics with Graph Neural Networks B. Husic N. Charron Dominik Lemm Jiang Wang Adria Pérez ... Yaoyi Chen Simon Olsson Gianni De Fabritiis Frank Noé C. Clementi AI4CE 296 185 0 22 Jul 2020
OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital FeaturesJournal of Chemical Physics (JCP), 2020 Zhuoran Qiao Matthew Welborn Anima Anandkumar F. Manby Thomas F. Miller AI4CE 327 241 0 15 Jul 2020
Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures Pedro Hermosilla M. Schäfer Matěj Lang Gloria Fackelmann Pere-Pau Vázquez Barbora Kozlíková M. Krone Tobias Ritschel Timo Ropinski 147 2 0 13 Jul 2020
Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions Serim Ryou Michael R. Maser Alexander Cui Travis J DeLano Yisong Yue S. Reisman AI4CE 178 6 0 08 Jul 2020
Drug discovery with explainable artificial intelligence José Jiménez-Luna F. Grisoni G. Schneider 321 721 0 01 Jul 2020
Enhancing the Association in Multi-Object Tracking via Neighbor Graph Tianyi Liang L. Lan Zhigang Luo VOT 248 19 0 01 Jul 2020
Graph Neural Network Based Coarse-Grained Mapping PredictionChemical Science (Chem. Sci.), 2020 Zhiheng Li Siddharth Narayanan M. Chakraborty Heta A. Gandhi Chenliang Xu A. White AI4CE 144 36 0 24 Jun 2020
HNHN: Hypergraph Networks with Hyperedge Neurons Yihe Dong W. Sawin Yoshua Bengio GNN 126 167 0 22 Jun 2020
Self-Supervised Graph Transformer on Large-Scale Molecular Data Yu Rong Yatao Bian Qifeng Bai Wei-yang Xie Ying Wei Wenbing Huang Junzhou Huang AI4CE 256 28 0 18 Jun 2020
Improved Conditional Flow Models for Molecule to Image Synthesis Karren D. Yang Samuel Goldman Wengong Jin Alex X. Lu Regina Barzilay Tommi Jaakkola Caroline Uhler MedIm 166 8 0 15 Jun 2020