Molecular Graph Convolutions: Moving Beyond Fingerprints

2 March 2016

Papers citing "Molecular Graph Convolutions: Moving Beyond Fingerprints"

50 / 428 papers shown

Title
PEMP: Leveraging Physics Properties to Enhance Molecular Property Prediction Yuancheng Sun Yimeng Chen Weizhi Ma Wenhao Huang Kang Liu Zhiming Ma Wei-Ying Ma Yanyan Lan 18 7 0 18 Oct 2022
Substructure-Atom Cross Attention for Molecular Representation Learning Jiye G. Kim Seungbeom Lee Dongwoo Kim Sungsoo Ahn Jaesik Park 11 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 14 0 0 12 Oct 2022
Graph Classification via Discriminative Edge Feature Learning Yang Yi Xuequan Lu Shang Gao A. Robles-Kelly Yuejie Zhang GNN 24 7 0 05 Oct 2022
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 45 20 0 12 Sep 2022
Learning task-specific features for 3D pointcloud graph creation Elias Abad Rocamora Javier Ruiz-Hidalgo 3DPC 12 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 10 3 0 21 Aug 2022
Enhancing Graph Contrastive Learning with Node Similarity Hongliang Chi Yao Ma SSL 37 3 0 13 Aug 2022
Physical Pooling Functions in Graph Neural Networks for Molecular Property Prediction Artur M. Schweidtmann Jan G. Rittig Jana M. Weber Martin Grohe Manuel Dahmen K. Leonhard Alexander Mitsos 14 24 0 27 Jul 2022
Graph Neural Network and Spatiotemporal Transformer Attention for 3D Video Object Detection from Point Clouds Junbo Yin Jianbing Shen Xin Gao David J. Crandall Ruigang Yang 3DPC ViT 35 59 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 11 10 0 25 Jul 2022
Flowsheet synthesis through hierarchical reinforcement learning and graph neural networks Laura Stops Roel Leenhouts Qitong Gao Artur M. Schweidtmann AI4CE 11 23 0 25 Jul 2022
Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs Rui Jiao Jiaqi Han Wenbing Huang Yu Rong Yang Liu AI4CE 30 45 0 18 Jul 2022
FunQG: Molecular Representation Learning Via Quotient Graphs H. Hajiabolhassan Zahra Taheri Ali Hojatnia Yavar Taheri Yeganeh 11 7 0 18 Jul 2022
Molecular-orbital-based Machine Learning for Open-shell and Multi-reference Systems with Kernel Addition Gaussian Process Regression Lixue Cheng Jiace Sun J. E. Deustua Vignesh C. Bhethanabotla Thomas F. Miller 9 6 0 17 Jul 2022
Graph Neural Networks for Temperature-Dependent Activity Coefficient Prediction of Solutes in Ionic Liquids Jan G. Rittig Karim Ben Hicham Artur M. Schweidtmann Manuel Dahmen Alexander Mitsos 8 42 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 15 12 0 06 Jun 2022
Shortest Path Networks for Graph Property Prediction Ralph Abboud Radoslav Dimitrov .Ismail .Ilkan Ceylan GNN 21 44 0 02 Jun 2022
An Empirical Study of Retrieval-enhanced Graph Neural Networks Dingmin Wang Shengchao Liu Hanchen Wang Bernardo Cuenca Grau Linfeng Song Jian Tang Song Le Qi Liu 11 0 0 01 Jun 2022
3D Graph Contrastive Learning for Molecular Property Prediction Kisung Moon Sunyoung Kwon 13 17 0 31 May 2022
Molecular Dipole Moment Learning via Rotationally Equivariant Gaussian Process Regression with Derivatives in Molecular-orbital-based Machine Learning Jiace Sun Lixue Cheng Thomas F. Miller 8 2 0 31 May 2022
Temporal Multiresolution Graph Neural Networks For Epidemic Prediction Truong Son-Hy V. Nguyen Long Tran-Thanh Risi Kondor AI4TS AI4CE 15 10 0 30 May 2022
Personalized PageRank Graph Attention Networks Julie Choi GNN 8 5 0 27 May 2022
Dynamic Network Reconfiguration for Entropy Maximization using Deep Reinforcement Learning C. Doorman Victor-Alexandru Darvariu Stephen Hailes Mirco Musolesi 9 2 0 26 May 2022
Not too little, not too much: a theoretical analysis of graph (over)smoothing Nicolas Keriven 30 88 0 24 May 2022
A graph representation of molecular ensembles for polymer property prediction Matteo Aldeghi Connor W. Coley AI4CE 17 41 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 20 6 0 16 May 2022
Chemical transformer compression for accelerating both training and inference of molecular modeling Yi Yu K. Börjesson 19 0 0 16 May 2022
High Performance of Gradient Boosting in Binding Affinity Prediction Dmitrii Gavrilev Nurlybek Amangeldiuly Sergei Ivanov Evgeny Burnaev AI4CE 25 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 20 121 0 08 May 2022
Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space Lixue Cheng Jiace Sun Thomas F. Miller 22 13 0 21 Apr 2022
Finding MNEMON: Reviving Memories of Node Embeddings Yun Shen Yufei Han Zhikun Zhang Min Chen Tingyue Yu Michael Backes Yang Zhang Gianluca Stringhini 11 14 0 14 Apr 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 25 86 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 14 5 0 25 Mar 2022
Deep Transfer Learning with Graph Neural Network for Sensor-Based Human Activity Recognition Yan Yan T. Liao Jinjin Zhao Jiahong Wang Liang Ma Wei Lv Jing Xiong Lei Wang 11 20 0 14 Mar 2022
Online Graph Learning from Social Interactions Valentina Shumovskaia K. Ntemos Stefan Vlaski A. H. Sayed 19 6 0 11 Mar 2022
GAP: Differentially Private Graph Neural Networks with Aggregation Perturbation Sina Sajadmanesh Ali Shahin Shamsabadi A. Bellet D. Gática-Pérez 22 63 0 02 Mar 2022
Concept Graph Neural Networks for Surgical Video Understanding Yutong Ban J. Eckhoff Thomas M. Ward Daniel A. Hashimoto O. Meireles Daniela Rus Guy Rosman NAI 19 17 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 25 12 0 17 Feb 2022
What Functions Can Graph Neural Networks Generate? Mohammad Fereydounian Hamed Hassani Amin Karbasi 17 4 0 17 Feb 2022
Knowledge-informed Molecular Learning: A Survey on Paradigm Transfer Yin Fang Zhuo Chen Xiaohui Fan Qiang Zhang 43 3 0 17 Feb 2022
MolNet: A Chemically Intuitive Graph Neural Network for Prediction of Molecular Properties Yeji Kim Yoonho Jeong Jihoo Kim E. Lee W. Kim I. Choi GNN 11 7 0 01 Feb 2022
Benchmarking Resource Usage for Efficient Distributed Deep Learning Nathan C. Frey Baolin Li Joseph McDonald Dan Zhao Michael Jones David Bestor Devesh Tiwari V. Gadepally S. Samsi 19 9 0 28 Jan 2022
Molecule Generation from Input-Attributions over Graph Convolutional Networks Dylan Savoia Alessio Ragno Roberto Capobianco GNN 6 0 0 25 Jan 2022
DrugOOD: Out-of-Distribution (OOD) Dataset Curator and Benchmark for AI-aided Drug Discovery -- A Focus on Affinity Prediction Problems with Noise Annotations Yuanfeng Ji Lu Zhang Jiaxiang Wu Bing Wu Long-Kai Huang ... Ping Luo Shuigeng Zhou Junzhou Huang Peilin Zhao Yatao Bian OOD 58 73 0 24 Jan 2022
GraphVAMPNet, using graph neural networks and variational approach to markov processes for dynamical modeling of biomolecules Mahdi Ghorbani Samarjeet Prasad Jeffery B. Klauda B. Brooks GNN 22 30 0 12 Jan 2022
Optimizing Diffusion Rate and Label Reliability in a Graph-Based Semi-supervised Classifier B. Afonso Lilian Berton 14 3 0 10 Jan 2022
Model Stealing Attacks Against Inductive Graph Neural Networks Yun Shen Xinlei He Yufei Han Yang Zhang 16 60 0 15 Dec 2021
Bringing Atomistic Deep Learning to Prime Time Nathan C. Frey S. Samsi Bharath Ramsundar Connor W. Coley V. Gadepally AI4CE 20 0 0 09 Dec 2021
Graph Neural Networks Accelerated Molecular Dynamics Zijie Li Kazem Meidani Prakarsh Yadav A. Farimani GNN AI4CE 13 53 0 06 Dec 2021