Molecular Graph Convolutions: Moving Beyond Fingerprints

2 March 2016

Papers citing "Molecular Graph Convolutions: Moving Beyond Fingerprints"

50 / 428 papers shown

Title
How hard is to distinguish graphs with graph neural networks? Andreas Loukas GNN 19 6 0 13 May 2020
MLSolv-A: A Novel Machine Learning-Based Prediction of Solvation Free Energies from Pairwise Atomistic Interactions Hyuntae Lim YounJoon Jung 6 38 0 13 May 2020
InteractionNet: Modeling and Explaining of Noncovalent Protein-Ligand Interactions with Noncovalent Graph Neural Network and Layer-Wise Relevance Propagation Hyeoncheol Cho E. Lee I. Choi GNN FAtt 10 4 0 12 May 2020
Autoencoding Pixies: Amortised Variational Inference with Graph Convolutions for Functional Distributional Semantics Guy Edward Toh Emerson BDL 8 8 0 06 May 2020
Multi-View Self-Attention for Interpretable Drug-Target Interaction Prediction Brighter Agyemang Wei-Ping Wu Michael Y. Kpiebaareh Zhihua Lei Ebenezer Nanor Lei Chen 12 28 0 01 May 2020
ENT-DESC: Entity Description Generation by Exploring Knowledge Graph Liying Cheng Dekun Wu Lidong Bing Yan Zhang Zhanming Jie Wei Lu Luo Si 3DV 19 2 0 30 Apr 2020
Molecular Design in Synthetically Accessible Chemical Space via Deep Reinforcement Learning Julien Horwood Emmanuel Noutahi AI4CE 12 68 0 29 Apr 2020
LiDAR-based Online 3D Video Object Detection with Graph-based Message Passing and Spatiotemporal Transformer Attention Junbo Yin Jianbing Shen Chenye Guan Dingfu Zhou Ruigang Yang 3DPC 13 135 0 03 Apr 2020
Autonomous discovery in the chemical sciences part II: Outlook Connor W. Coley Natalie S. Eyke K. Jensen 21 171 0 30 Mar 2020
Detecting Symmetries with Neural Networks Sven Krippendorf Marc Syvaeri 13 61 0 30 Mar 2020
A Graph to Graphs Framework for Retrosynthesis Prediction Chence Shi Minkai Xu Hongyu Guo Ming Zhang Jian Tang 14 151 0 28 Mar 2020
A Survey of Deep Learning for Scientific Discovery M. Raghu Erica Schmidt OOD AI4CE 35 120 0 26 Mar 2020
Bridging the Gap Between Spectral and Spatial Domains in Graph Neural Networks M. Balcilar G. Renton Pierre Héroux Benoit Gaüzère Sébastien Adam P. Honeine 21 60 0 26 Mar 2020
A comprehensive study on the prediction reliability of graph neural networks for virtual screening Soojung Yang K. Lee Seongok Ryu 11 7 0 17 Mar 2020
Meta-Learning GNN Initializations for Low-Resource Molecular Property Prediction Cuong C. Nguyen Constantine Kreatsoulas K. Branson AI4CE 6 14 0 12 Mar 2020
PushNet: Efficient and Adaptive Neural Message Passing Julian Busch Jiaxing Pi T. Seidl GNN 27 12 0 04 Mar 2020
An End-to-End Graph Convolutional Kernel Support Vector Machine P. Corcoran 10 5 0 29 Feb 2020
Assessing Graph-based Deep Learning Models for Predicting Flash Point Xiaoyu Sun Nathaniel J. Krakauer A. Politowicz Wei-Ting Chen Qiying Li ... Xianjia Shao Alfred Sunaryo Mingren Shen James Wang D. Morgan 11 20 0 26 Feb 2020
ChemGrapher: Optical Graph Recognition of Chemical Compounds by Deep Learning M. Oldenhof Adam Arany Yves Moreau Jaak Simm GNN 8 51 0 23 Feb 2020
Molecule Attention Transformer Lukasz Maziarka Tomasz Danel Slawomir Mucha Krzysztof Rataj Jacek Tabor Stanislaw Jastrzebski 11 167 0 19 Feb 2020
Predicting drug properties with parameter-free machine learning: Pareto-Optimal Embedded Modeling (POEM) Andrew E. Brereton S. MacKinnon Z. Safikhani Shawn Reeves Sana Alwash V. Shahani A. Windemuth 6 8 0 11 Feb 2020
Hierarchical Generation of Molecular Graphs using Structural Motifs Wengong Jin Regina Barzilay Tommi Jaakkola 19 279 0 08 Feb 2020
Molecule Property Prediction and Classification with Graph Hypernetworks Eliya Nachmani Lior Wolf GNN 6 15 0 01 Feb 2020
Machine learning on DNA-encoded libraries: A new paradigm for hit-finding Kevin McCloskey E. Sigel S. Kearnes L. Xue Xia Tian ... C. Hupp Anthony D. Keefe Christopher J. Mulhern Ying Zhang Patrick F. Riley 41 103 0 31 Jan 2020
GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation Chence Shi Minkai Xu Zhaocheng Zhu Weinan Zhang Ming Zhang Jian Tang 41 425 0 26 Jan 2020
Big-Data Science in Porous Materials: Materials Genomics and Machine Learning K. Jablonka D. Ongari S. M. Moosavi B. Smit AI4CE 15 350 0 18 Jan 2020
Geometric deep learning for computational mechanics Part I: Anisotropic Hyperelasticity Nikolaos N. Vlassis R. Ma WaiChing Sun AI4CE 13 170 0 08 Jan 2020
TF3P: Three-dimensional Force Fields Fingerprint Learned by Deep Capsular Network Yanxing Wang Jianxing Hu Junyong Lai Yibo Li Hongwei Jin L. Zhang L. Zhang Zhenming Liu MedIm 16 12 0 24 Dec 2019
libmolgrid: GPU Accelerated Molecular Gridding for Deep Learning Applications Jocelyn Sunseri D. Koes AI4CE 14 32 0 10 Dec 2019
Drug-Target Indication Prediction by Integrating End-to-End Learning and Fingerprints Brighter Agyemang Wei-Ping Wu Michael Y. Kpiebaareh Ebenezer Nanor 14 2 0 03 Dec 2019
ASAP: Adaptive Structure Aware Pooling for Learning Hierarchical Graph Representations Ekagra Ranjan Soumya Sanyal Partha P. Talukdar GNN 8 328 0 18 Nov 2019
AMPL: A Data-Driven Modeling Pipeline for Drug Discovery Amanda J. Minnich K. McLoughlin Margaret J. Tse Jason Deng Andrew Weber ... Bharath Ramsundar T. Rush Stacie Calad-Thomson J. Brase Jonathan E. Allen 14 68 0 13 Nov 2019
SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery Shion Honda Shoi Shi H. Ueda MedIm 9 171 0 12 Nov 2019
Generating valid Euclidean distance matrices Moritz Hoffmann Frank Noé 14 56 0 07 Oct 2019
Combining docking pose rank and structure with deep learning improves protein-ligand binding mode prediction Joseph A. Morrone Matteo Terreran T. Huynh Heng Luo Wendy D. Cornell 14 76 0 07 Oct 2019
TransGCN:Coupling Transformation Assumptions with Graph Convolutional Networks for Link Prediction Ling Cai Bo Yan Gengchen Mai K. Janowicz Rui Zhu GNN 14 75 0 01 Oct 2019
A Multiple Filter Based Neural Network Approach to the Extrapolation of Adsorption Energies on Metal Surfaces for Catalysis Applications Asif J. Chowdhury Wenqiang Yang Kareem E. Abdelfatah M. Zare Andreas Heyden G. Terejanu 11 22 0 01 Oct 2019
Quantum Graph Neural Networks Guillaume Verdon Trevor McCourt Enxhell Luzhnica Vikas Singh Stefan Leichenauer Jack Hidary GNN 13 105 0 26 Sep 2019
A Generative Model for Molecular Distance Geometry G. Simm José Miguel Hernández-Lobato GAN 11 107 0 25 Sep 2019
Dynamically Pruned Message Passing Networks for Large-Scale Knowledge Graph Reasoning Xiaoran Xu Wei Feng Yunsheng Jiang Xiaohui Xie Zhiqing Sun Zhihong Deng LRM 9 53 0 25 Sep 2019
Jointly Learning Entity and Relation Representations for Entity Alignment Yuting Wu Xiao Liu Yansong Feng Zheng Wang Dongyan Zhao 6 152 0 20 Sep 2019
Graph Nets for Partial Charge Prediction Yuanqing Wang Josh Fass Chaya D. Stern Kun Luo J. Chodera GNN 14 17 0 17 Sep 2019
Spatial Graph Convolutional Networks Tomasz Danel P. Spurek Jacek Tabor Marek Śmieja Lukasz Struski Agnieszka Słowik Lukasz Maziarka GNN 22 10 0 11 Sep 2019
Deep Learning for Automated Classification and Characterization of Amorphous Materials K. Swanson Shubhendu Trivedi Joshua Lequieu Kyle Swanson Risi Kondor 16 37 0 10 Sep 2019
Regression-clustering for Improved Accuracy and Training Cost with Molecular-Orbital-Based Machine Learning Lixue Cheng Nikola B. Kovachki Matthew Welborn Thomas F. Miller 12 44 0 04 Sep 2019
DeepHealth: Review and challenges of artificial intelligence in health informatics Gloria Hyunjung Kwak Pan Hui SyDa 17 26 0 01 Sep 2019
Gated Graph Recursive Neural Networks for Molecular Property Prediction Hiroyuki Shindo Yuji Matsumoto GNN 20 15 0 31 Aug 2019
Message Passing Attention Networks for Document Understanding Giannis Nikolentzos A. Tixier Michalis Vazirgiannis GNN 16 67 0 17 Aug 2019
ChemBO: Bayesian Optimization of Small Organic Molecules with Synthesizable Recommendations Ksenia Korovina Sailun Xu Kirthevasan Kandasamy W. Neiswanger Barnabás Póczós J. Schneider Eric P. Xing 24 121 0 05 Aug 2019
ASNets: Deep Learning for Generalised Planning Sam Toyer Felipe W. Trevizan Sylvie Thiébaux Lexing Xie PINN 17 70 0 04 Aug 2019