MoleculeNet: A Benchmark for Molecular Machine Learning

2 March 2017

Papers citing "MoleculeNet: A Benchmark for Molecular Machine Learning"

50 / 803 papers shown

Title
Substructure-Atom Cross Attention for Molecular Representation Learning Jiye G. Kim Seungbeom Lee Dongwoo Kim Sungsoo Ahn Jaesik Park 19 4 0 15 Oct 2022
Expander Graph Propagation Andreea Deac Marc Lackenby Petar Velivcković 96 52 0 06 Oct 2022
Towards Prototype-Based Self-Explainable Graph Neural Network Enyan Dai Suhang Wang 33 12 0 05 Oct 2022
Universal Prompt Tuning for Graph Neural Networks Taoran Fang Yunchao Zhang Yang Yang Chunping Wang Lei Chen 36 49 0 30 Sep 2022
Domain Generalization -- A Causal Perspective Paras Sheth Raha Moraffah K. S. Candan A. Raglin Huan Liu CML OOD 48 17 0 30 Sep 2022
Improving Molecular Pretraining with Complementary Featurizations Yanqiao Zhu Dingshuo Chen Yuanqi Du Yingze Wang Qiang Liu Shu Wu AI4CE 41 7 0 29 Sep 2022
Accurate, reliable and interpretable solubility prediction of druglike molecules with attention pooling and Bayesian learning Seongok Ryu Sumin Lee 19 5 0 29 Sep 2022
LL-GNN: Low Latency Graph Neural Networks on FPGAs for High Energy Physics Zhiqiang Que Hongxiang Fan Marcus Loo He Li Michaela Blott M. Pierini A. Tapper Wayne Luk GNN 35 12 0 28 Sep 2022
Unraveling Key Elements Underlying Molecular Property Prediction: A Systematic Study Jianyuan Deng Zhibo Yang Hehe Wang Iwao Ojima Dimitris Samaras Fusheng Wang 23 1 0 26 Sep 2022
Graph Neural Network Expressivity and Meta-Learning for Molecular Property Regression Haitz Sáez de Ocáriz Borde Federico Barbero 24 2 0 24 Sep 2022
Periodic Graph Transformers for Crystal Material Property Prediction Keqiang Yan Yi Liu Yu-Ching Lin Shuiwang Ji AI4TS 88 84 0 23 Sep 2022
Imbalanced Node Processing Method in Graph Neural Network Classification Task Min Liu Siwen Jin Luo Jin Shuohan Wang Yu Fang Yuliang Shi 22 0 0 18 Sep 2022
ImDrug: A Benchmark for Deep Imbalanced Learning in AI-aided Drug Discovery Lanqing Li Li Zeng Zi-Chao Gao Shen Yuan Yatao Bian ... Wei Liu Hongteng Xu Jia Li P. Zhao Pheng-Ann Heng VLM 26 4 0 16 Sep 2022
SPGP: Structure Prototype Guided Graph Pooling Sangseon Lee Dohoon Lee Yinhua Piao Sun Kim 42 1 0 16 Sep 2022
Graph Contrastive Learning with Cross-view Reconstruction Qianlong Wen Z. Ouyang Chunhui Zhang Y. Qian Yanfang Ye Chuxu Zhang SSL 23 6 0 16 Sep 2022
Multi-Task Mixture Density Graph Neural Networks for Predicting Cu-based Single-Atom Alloy Catalysts for CO2 Reduction Reaction Chen Liang Bo-Lan Wang Shaogang Hao Guangyong Chen Pheng-Ann Heng Xiaolong Zou 50 1 0 15 Sep 2022
Artificial Intelligence in Material Engineering: A review on applications of AI in Material Engineering Lipichanda Goswami Manoj Deka Mohendra Roy AI4CE 39 19 0 15 Sep 2022
MLT-LE: predicting drug-target binding affinity with multi-task residual neural networks E. Vinogradova K. Pats Ferdinand Molnár S. Fazli 23 0 0 13 Sep 2022
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 47 20 0 12 Sep 2022
A Molecular Multimodal Foundation Model Associating Molecule Graphs with Natural Language Bing-Huang Su Dazhao Du Zhao-Qing Yang Yujie Zhou Jiangmeng Li Anyi Rao Haoran Sun Zhiwu Lu Ji-Rong Wen 49 108 0 12 Sep 2022
Multimodal learning with graphs Yasha Ektefaie George Dasoulas Ayush Noori Maha Farhat Marinka Zitnik 51 83 0 07 Sep 2022
ChemBERTa-2: Towards Chemical Foundation Models Walid Ahmad Elana Simon Seyone Chithrananda Gabriel Grand Bharath Ramsundar AI4CE 20 128 0 05 Sep 2022
HiGNN: Hierarchical Informative Graph Neural Networks for Molecular Property Prediction Equipped with Feature-Wise Attention Weimin Zhu Yi Zhang Duancheng Zhao Jianrong Xu Ling Wang 35 0 0 30 Aug 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 20 3 0 21 Aug 2022
Can Pre-trained Models Really Learn Better Molecular Representations for AI-aided Drug Discovery? Ziqiao Zhang Yatao Bian Ailin Xie Peng Han Long-Kai Huang Shuigeng Zhou 27 5 0 21 Aug 2022
GraphTTA: Test Time Adaptation on Graph Neural Networks Guan-Wun Chen Jiying Zhang Xi Xiao Yong Li OOD 36 10 0 19 Aug 2022
Learnable Filters for Geometric Scattering Modules Alexander Tong Frederik Wenkel Dhananjay Bhaskar Kincaid MacDonald Jackson D. Grady Michael Perlmutter Smita Krishnaswamy Guy Wolf 15 6 0 15 Aug 2022
Motif-based Graph Representation Learning with Application to Chemical Molecules Yifei Wang Shiyang Chen Guobin Chen Ethan Shurberg Hang Liu Pengyu Hong GNN 33 13 0 09 Aug 2022
Generalizability Analysis of Graph-based Trajectory Predictor with Vectorized Representation Juanwu Lu Wei Zhan Masayoshi Tomizuka Yeping Hu 22 6 0 06 Aug 2022
Graph neural networks for materials science and chemistry Patrick Reiser Marlen Neubert André Eberhard Luca Torresi Chen Zhou ... Houssam Metni Clint van Hoesel Henrik Schopmans T. Sommer Pascal Friederich GNN AI4CE 50 373 0 05 Aug 2022
Curvature-informed multi-task learning for graph networks Alexander New M. Pekala Nam Q. Le Janna Domenico C. Piatko Christopher D. Stiles 25 4 0 02 Aug 2022
Graph Neural Network with Local Frame for Molecular Potential Energy Surface Xiyuan Wang Muhan Zhang 38 9 0 01 Aug 2022
AMLB: an AutoML Benchmark Pieter Gijsbers Marcos L. P. Bueno Stefan Coors E. LeDell Sébastien Poirier Janek Thomas B. Bischl Joaquin Vanschoren 40 53 0 25 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 21 10 0 25 Jul 2022
Federated Graph Machine Learning: A Survey of Concepts, Techniques, and Applications Xingbo Fu Binchi Zhang Yushun Dong Chen Chen Jundong Li FedML OOD AI4CE 36 35 0 24 Jul 2022
Probable Domain Generalization via Quantile Risk Minimization Cian Eastwood Alexander Robey Shashank Singh Julius von Kügelgen Hamed Hassani George J. Pappas Bernhard Schölkopf OOD 35 61 0 20 Jul 2022
FunQG: Molecular Representation Learning Via Quotient Graphs H. Hajiabolhassan Zahra Taheri Ali Hojatnia Yavar Taheri Yeganeh 18 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 19 6 0 17 Jul 2022
Model-Aware Contrastive Learning: Towards Escaping the Dilemmas Zizheng Huang Haoxing Chen Ziqi Wen Chao Zhang Huaxiong Li Bojuan Wang Chunlin Chen 32 8 0 16 Jul 2022
Unified 2D and 3D Pre-Training of Molecular Representations Jinhua Zhu Yingce Xia Lijun Wu Shufang Xie Tao Qin Wen-gang Zhou Houqiang Li Tie-Yan Liu AI4CE 62 67 0 14 Jul 2022
Graph Property Prediction on Open Graph Benchmark: A Winning Solution by Graph Neural Architecture Search Xu Wang Huan Zhao Lanning Wei Quanming Yao AI4CE GNN 15 3 0 13 Jul 2022
Does GNN Pretraining Help Molecular Representation? Ruoxi Sun Hanjun Dai Adams Wei Yu SSL AI4CE GNN 6 71 0 13 Jul 2022
Graph-based Molecular Representation Learning Zhichun Guo Kehan Guo B. Nan Yijun Tian Roshni G. Iyer ... Olaf Wiest Xiangliang Zhang Wei Wang Chuxu Zhang Nitesh V. Chawla AI4CE 24 60 0 08 Jul 2022
Pre-training Transformers for Molecular Property Prediction Using Reaction Prediction J. Broberg Maria Bånkestad Erik Ylipää AI4CE 21 5 0 06 Jul 2022
FlowX: Towards Explainable Graph Neural Networks via Message Flows Shurui Gui Hao Yuan Jie Wang Qicheng Lao Kang Li Shuiwang Ji 38 11 0 26 Jun 2022
Similarity-aware Positive Instance Sampling for Graph Contrastive Pre-training Xueyi Liu Yu Rong Tingyang Xu Gang Hua Wen-bing Huang Junzhou Huang 21 0 0 23 Jun 2022
CoSP: Co-supervised pretraining of pocket and ligand Zhangyang Gao Cheng Tan Lirong Wu Stan Z. Li 29 19 0 23 Jun 2022
Gradual Domain Adaptation via Normalizing Flows Shogo Sagawa H. Hino CLL OOD 22 10 0 23 Jun 2022
Ordered Subgraph Aggregation Networks Chao Qian Gaurav Rattan Floris Geerts Christopher Morris Mathias Niepert 51 57 0 22 Jun 2022
Agent-based Graph Neural Networks Karolis Martinkus Pál András Papp Benedikt Schesch Roger Wattenhofer LLMAG GNN 39 17 0 22 Jun 2022