Molecular Graph Convolutions: Moving Beyond Fingerprints

2 March 2016

Papers citing "Molecular Graph Convolutions: Moving Beyond Fingerprints"

50 / 428 papers shown

Title
Equivariant message passing for the prediction of tensorial properties and molecular spectra Kristof T. Schütt Oliver T. Unke M. Gastegger 14 511 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 13 11 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 17 28 0 21 Dec 2020
Graph Neural Networks: Taxonomy, Advances and Trends Yu Zhou Haixia Zheng Xin Huang Shufeng Hao Dengao Li Jumin Zhao AI4TS 25 115 0 16 Dec 2020
Molecular machine learning with conformer ensembles Simon Axelrod Rafael Gómez-Bombarelli AI4CE 4 49 0 15 Dec 2020
Movie Summarization via Sparse Graph Construction Pinelopi Papalampidi Frank Keller Mirella Lapata 16 32 0 14 Dec 2020
SB-MTL: Score-based Meta Transfer-Learning for Cross-Domain Few-Shot Learning J. Cai B. Cai S. Shen 16 7 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 8 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 20 100 0 02 Dec 2020
Attention-Based Learning on Molecular Ensembles Kangway V Chuang Michael J. Keiser 6 8 0 25 Nov 2020
Making Graph Neural Networks Worth It for Low-Data Molecular Machine Learning Aneesh S. Pappu Brooks Paige GNN AI4CE 20 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 6 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 14 23 0 24 Nov 2020
Comparison of Atom Representations in Graph Neural Networks for Molecular Property Prediction Agnieszka Pocha Tomasz Danel Lukasz Maziarka GNN 16 7 0 23 Nov 2020
On the equivalence of molecular graph convolution and molecular wave function with poor basis set Masashi Tsubaki T. Mizoguchi 11 9 0 16 Nov 2020
Quantum deep field: data-driven wave function, electron density generation, and atomization energy prediction and extrapolation with machine learning Masashi Tsubaki T. Mizoguchi 6 37 0 16 Nov 2020
Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures Shuo-feng Zhang Yang Liu Lei Xie GNN 11 60 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 10 177 0 01 Nov 2020
ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction Seyone Chithrananda Gabriel Grand Bharath Ramsundar AI4CE 18 388 0 19 Oct 2020
Predicting Chemical Properties using Self-Attention Multi-task Learning based on SMILES Representation Sangrak Lim Yong Oh Lee 4 17 0 19 Oct 2020
Learning a Continuous Representation of 3D Molecular Structures with Deep Generative Models Matthew Ragoza Tomohide Masuda D. Koes DiffM MedIm 65 31 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 18 886 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 25 3 0 29 Sep 2020
Improving Graph Property Prediction with Generalized Readout Functions Eric Alcaide OOD AI4CE 8 0 0 21 Sep 2020
Chemical Property Prediction Under Experimental Biases Yang Liu H. Kashima AI4CE 25 1 0 18 Sep 2020
Generate Novel Molecules With Target Properties Using Conditional Generative Models Abhinav Sagar 29 0 0 15 Sep 2020
Scalar Coupling Constant Prediction Using Graph Embedding Local Attention Encoder Caiqing Jian Xinyu Cheng Jian Zhang Lihui Wang 9 2 0 07 Sep 2020
Graph Convolutional Neural Networks with Node Transition Probability-based Message Passing and DropNode Regularization T. Do Duc Minh Nguyen Giannis Bekoulis Adrian Munteanu Nikos Deligiannis 6 36 0 28 Aug 2020
Augmenting Molecular Images with Vector Representations as a Featurization Technique for Drug Classification Daniel de Marchi A. Budhiraja 11 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 33 158 0 22 Jul 2020
OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features Zhuoran Qiao Matthew Welborn Anima Anandkumar F. Manby Thomas F. Miller AI4CE 11 214 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 21 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 6 6 0 08 Jul 2020
Drug discovery with explainable artificial intelligence José Jiménez-Luna F. Grisoni G. Schneider 25 625 0 01 Jul 2020
Enhancing the Association in Multi-Object Tracking via Neighbor Graph Tianyi Liang L. Lan Zhigang Luo VOT 24 16 0 01 Jul 2020
Graph Neural Network Based Coarse-Grained Mapping Prediction Zhiheng Li Geemi P Wellawatte M. Chakraborty Heta A. Gandhi Chenliang Xu A. White AI4CE 11 32 0 24 Jun 2020
HNHN: Hypergraph Networks with Hyperedge Neurons Yihe Dong W. Sawin Yoshua Bengio GNN 13 129 0 22 Jun 2020
Self-Supervised Graph Transformer on Large-Scale Molecular Data Yu Rong Yatao Bian Tingyang Xu Wei-yang Xie Ying Wei Wenbing Huang Junzhou Huang AI4CE 6 25 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 6 7 0 15 Jun 2020
Bi-Level Graph Neural Networks for Drug-Drug Interaction Prediction Yunsheng Bai Ken Gu Yizhou Sun Wei Wang GNN 8 16 0 11 Jun 2020
A Tailored Convolutional Neural Network for Nonlinear Manifold Learning of Computational Physics Data using Unstructured Spatial Discretizations John Tencer Kevin Potter AI4CE 13 13 0 11 Jun 2020
GEOM: Energy-annotated molecular conformations for property prediction and molecular generation Simon Axelrod Rafael Gómez-Bombarelli 3DV AI4CE 23 205 0 09 Jun 2020
An Overview of Deep Semi-Supervised Learning Yassine Ouali C´eline Hudelot Myriam Tami SSL HAI 19 294 0 09 Jun 2020
Optimal Transport Graph Neural Networks Benson Chen Gary Bécigneul O. Ganea Regina Barzilay Tommi Jaakkola OT 31 44 0 08 Jun 2020
Convergence and Stability of Graph Convolutional Networks on Large Random Graphs Nicolas Keriven A. Bietti Samuel Vaiter GNN 19 85 0 02 Jun 2020
Uncertainty Quantification Using Neural Networks for Molecular Property Prediction Lior Hirschfeld Kyle Swanson Kevin Kaichuang Yang Regina Barzilay Connor W. Coley 14 187 0 20 May 2020
Deep Learning and Knowledge-Based Methods for Computer Aided Molecular Design -- Toward a Unified Approach: State-of-the-Art and Future Directions Abdulelah S. Alshehri R. Gani Fengqi You AI4CE 22 83 0 18 May 2020
Improved Protein-ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference Derek Jones Hyojin Kim Xiaohua Zhang A. Zemla Garrett A. Stevenson W. D. Bennett D. Kirshner Sergio E. Wong F. Lightstone Jonathan E. Allen AI4CE 13 190 0 17 May 2020
Multi-View Graph Neural Networks for Molecular Property Prediction Hehuan Ma Yatao Bian Yu Rong Wenbing Huang Tingyang Xu Wei-yang Xie Geyan Ye Junzhou Huang 11 44 0 17 May 2020
Foundations and modelling of dynamic networks using Dynamic Graph Neural Networks: A survey Joakim Skarding Bogdan Gabrys Katarzyna Musial AI4CE 14 226 0 13 May 2020