Molecular Graph Convolutions: Moving Beyond Fingerprints

2 March 2016

Papers citing "Molecular Graph Convolutions: Moving Beyond Fingerprints"

50 / 428 papers shown

Title
Symmetry-preserving graph attention network to solve routing problems at multiple resolutions Cong Dao Tran Thong Bach Truong Son-Hy 23 0 0 24 Oct 2023
MuseGNN: Forming Scalable, Convergent GNN Layers that Minimize a Sampling-Based Energy Haitian Jiang Renjie Liu Xiao Yan Zhenkun Cai Minjie Wang David Wipf Minjie Wang David Wipf GNN AI4CE 21 3 0 19 Oct 2023
From Continuous Dynamics to Graph Neural Networks: Neural Diffusion and Beyond Andi Han Dai Shi Lequan Lin Junbin Gao AI4CE GNN 35 20 0 16 Oct 2023
Atom-Motif Contrastive Transformer for Molecular Property Prediction Wentao Yu Shuo Chen Chen Gong Gang Niu Masashi Sugiyama ViT 37 2 0 11 Oct 2023
Are GATs Out of Balance? Nimrah Mustafa Aleksandar Bojchevski R. Burkholz 46 4 0 11 Oct 2023
Graph learning in robotics: a survey Francesca Pistilli Giuseppe Averta AI4CE GNN 24 7 0 06 Oct 2023
Factor Graph Neural Networks Zhen Zhang Mohammed Haroon Dupty Fan Wu Javen Qinfeng Shi Fan Wu AI4CE 30 39 0 02 Aug 2023
TimeGNN: Temporal Dynamic Graph Learning for Time Series Forecasting Nancy R. Xu Chrysoula Kosma Michalis Vazirgiannis AI4TS AI4CE 30 6 0 27 Jul 2023
CTAGE: Curvature-Based Topology-Aware Graph Embedding for Learning Molecular Representations Yili Chen Zhengyu Li Zheng Wan Hui Yu Xian Wei 21 0 0 25 Jul 2023
Learning Universal and Robust 3D Molecular Representations with Graph Convolutional Networks Shuo-feng Zhang Yang Liu Li Xie Lei Xie 3DV 11 0 0 24 Jul 2023
Extracting Molecular Properties from Natural Language with Multimodal Contrastive Learning Romain Lacombe Andrew Gaut Jeff He D. Lüdeke Kateryna Pistunova 20 2 0 22 Jul 2023
Transferable Graph Neural Fingerprint Models for Quick Response to Future Bio-Threats Wei Chen Yihui Ren Ai Kagawa Matthew R. Carbone Sam Yen-Chi Chen ... Austin R. Clyde Arvind Ramanathan R. Stevens Hubertus Van Dam D. Lu OOD 22 2 0 17 Jul 2023
Formulation Graphs for Mapping Structure-Composition of Battery Electrolytes to Device Performance Vidushi Sharma Maxwell J. Giammona Dmitry Zubarev Andy Tek Khanh Nugyuen Linda Sundberg D. Congiu Young-Hye La 11 11 0 07 Jul 2023
PlanE: Representation Learning over Planar Graphs Radoslav Dimitrov Zeyang Zhao Ralph Abboud .Ismail .Ilkan Ceylan GNN 24 9 0 03 Jul 2023
Why Deep Models Often cannot Beat Non-deep Counterparts on Molecular Property Prediction? Jun-Xiong Xia Lecheng Zhang Xiao Zhu Stan Z. Li 26 3 0 30 Jun 2023
Multi-Task Learning with Loop Specific Attention for CDR Structure Prediction Eleni Giovanoudi Dimitrios Rafailidis 11 1 0 22 Jun 2023
StrainTensorNet: Predicting crystal structure elastic properties using SE(3)-equivariant graph neural networks T. Pakornchote A. Ektarawong Thiparat Chotibut 23 4 0 22 Jun 2023
Substitutional Alloying Using Crystal Graph Neural Networks Dario Massa Daniel Cie'sliñski A. Naghdi Stefanos Papanikolaou AI4CE 22 1 0 19 Jun 2023
Generated Graph Detection Y. Ma Zhikun Zhang Ning Yu Xinlei He Michael Backes Yun Shen Yang Zhang 11 0 0 13 Jun 2023
Bi-level Contrastive Learning for Knowledge-Enhanced Molecule Representations Pengcheng Jiang Cao Xiao Tianfan Fu Jimeng Sun 37 3 0 02 Jun 2023
ChatGPT-powered Conversational Drug Editing Using Retrieval and Domain Feedback Shengchao Liu Jiong Wang Yijin Yang Chengpeng Wang Ling Liu Hongyu Guo Chaowei Xiao LM&MA KELM AI4MH 26 39 0 29 May 2023
Predicting COVID-19 pandemic by spatio-temporal graph neural networks: A New Zealand's study V. Nguyen Truong Son-Hy Long Tran-Thanh N. Nghiem 24 5 0 12 May 2023
Zoo Guide to Network Embedding Anthony Baptista Rubén J. Sánchez-García A. Baudot Ginestra Bianconi GNN 8 6 0 05 May 2023
Molecule-Morphology Contrastive Pretraining for Transferable Molecular Representation Cuong Q. Nguyen Dante A. Pertusi K. Branson AI4CE 8 12 0 27 Apr 2023
Context-enriched molecule representations improve few-shot drug discovery Johannes Schimunek Philipp Seidl Lukas Friedrich Daniel Kuhn F. Rippmann Sepp Hochreiter G. Klambauer 45 26 0 24 Apr 2023
Medium. Permeation: SARS-COV-2 Painting Creation by Generative Model Yuanfu Yang Iuan-Kai Fang Min Sun S. Hsu MedIm 23 0 0 22 Apr 2023
GraphGANFed: A Federated Generative Framework for Graph-Structured Molecules Towards Efficient Drug Discovery Daniel Manu Jingjing Yao Wuji Liu Xiang Sun FedML 27 6 0 11 Apr 2023
Development and Evaluation of Conformal Prediction Methods for QSAR Yuting Xu Andy Liaw R. Sheridan V. Svetnik 19 2 0 03 Apr 2023
Provably Convergent Subgraph-wise Sampling for Fast GNN Training Jie Wang Zhihao Shi Xize Liang Shuiwang Ji Bin Li Feng Wu 20 0 0 17 Mar 2023
Robust Mid-Pass Filtering Graph Convolutional Networks Jincheng Huang Lun Du Xu Chen Qiang Fu Shi Han Dongmei Zhang AAML 16 34 0 16 Feb 2023
Is Distance Matrix Enough for Geometric Deep Learning? Zian Li Xiyuan Wang Yinan Huang Muhan Zhang 37 17 0 11 Feb 2023
Graph Neural Network Based Surrogate Model of Physics Simulations for Geometry Design Jian Cheng Wong C. Ooi Joyjit Chattoraj Lucas Lestandi Guoying Dong Umesh Kizhakkinan D. W. Rosen M. Jhon M. Dao AI4CE PINN 19 9 0 01 Feb 2023
Zero-One Laws of Graph Neural Networks Sam Adam-Day Theodor-Mihai Iliant .Ismail .Ilkan Ceylan GNN AI4CE 21 3 0 30 Jan 2023
Graph Scattering beyond Wavelet Shackles Christian Koke Gitta Kutyniok 16 4 0 26 Jan 2023
Classification of vertices on social networks by multiple approaches Hacı İsmail Aslan Chang Choi Hoon Ko 19 0 0 13 Jan 2023
Interpretable models for extrapolation in scientific machine learning Eric S. Muckley J. Saal B. Meredig C. Roper James H. Martin 11 34 0 16 Dec 2022
GAUCHE: A Library for Gaussian Processes in Chemistry Ryan-Rhys Griffiths Leo Klarner Henry B. Moss Aditya Ravuri Sang T. Truong ... A. Lee Bingqing Cheng Alán Aspuru-Guzik P. Schwaller Jian Tang GP 22 40 0 06 Dec 2022
An open unified deep graph learning framework for discovering drug leads Yueming Yin Haifeng Hu Zhen Yang Jitao Yang Chun Jimmie Ye Jiansheng Wu W. Goh 19 0 0 06 Dec 2022
BARTSmiles: Generative Masked Language Models for Molecular Representations Gayane Chilingaryan Hovhannes Tamoyan Ani Tevosyan N. Babayan L. Khondkaryan Karen Hambardzumyan Zaven Navoyan Hrant Khachatrian Armen Aghajanyan SSL 27 25 0 29 Nov 2022
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 30 6 0 27 Nov 2022
Molecular Joint Representation Learning via Multi-modal Information Tianyu Wu Yang Tang Qiyu Sun Luolin Xiong 11 14 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 27 9 0 25 Nov 2022
Machine Learning for Screening Large Organic Molecules C. Gaul S. Cuesta-López 13 4 0 23 Nov 2022
Supervised Pretraining for Molecular Force Fields and Properties Prediction Xiang Gao Weihao Gao Wen Xiao Zhirui Wang Chong Wang Liang Xiang AI4CE 11 8 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 15 1 0 12 Nov 2022
Rotation-equivariant Graph Neural Networks for Learning Glassy Liquids Representations F. Pezzicoli Guillaume Charpiat François P. Landes 21 6 0 06 Nov 2022
Weisfeiler and Leman go Hyperbolic: Learning Distance Preserving Node Representations Giannis Nikolentzos Michail Chatzianastasis Michalis Vazirgiannis 11 7 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 22 2 0 03 Nov 2022
A Systematic Survey of Chemical Pre-trained Models Jun-Xiong Xia Yanqiao Zhu Yuanqi Du Stan Z.Li AI4CE 54 51 0 29 Oct 2022
Generalizability of Functional Forms for Interatomic Potential Models Discovered by Symbolic Regression Alberto Hernandez Tim Mueller 17 1 0 27 Oct 2022