MoleculeNet: A Benchmark for Molecular Machine Learning

2 March 2017

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

50 / 803 papers shown

Title
Automated Architecture Search for Brain-inspired Hyperdimensional Computing Junhuan Yang Yi Sheng Sizhe Zhang Ruixuan Wang K. Foreman M. Paige Xun Jiao Weiwen Jiang Lei Yang 21 7 0 11 Feb 2022
Graph Self-supervised Learning with Accurate Discrepancy Learning Dongki Kim Jinheon Baek Sung Ju Hwang SSL 16 36 0 07 Feb 2022
Differentially Private Graph Classification with GNNs Tamara T. Mueller Johannes C. Paetzold Chinmay Prabhakar Dmitrii Usynin Daniel Rueckert Georgios Kaissis 50 18 0 05 Feb 2022
Regression Transformer: Concurrent sequence regression and generation for molecular language modeling Jannis Born Matteo Manica 13 91 0 01 Feb 2022
Interpretable and Generalizable Graph Learning via Stochastic Attention Mechanism Siqi Miao Miaoyuan Liu Pan Li 14 197 0 31 Jan 2022
Discovering Invariant Rationales for Graph Neural Networks Yingmin Wu Xiang Wang An Zhang Xiangnan He Tat-Seng Chua OOD AI4CE 108 224 0 30 Jan 2022
GStarX: Explaining Graph Neural Networks with Structure-Aware Cooperative Games Shichang Zhang Yozen Liu Neil Shah Yizhou Sun FAtt 33 45 0 28 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 69 73 0 24 Jan 2022
Overcoming Oversmoothness in Graph Convolutional Networks via Hybrid Scattering Networks Frederik Wenkel Yimeng Min M. Hirn Michael Perlmutter Guy Wolf GNN 27 19 0 22 Jan 2022
GenGNN: A Generic FPGA Framework for Graph Neural Network Acceleration Stefan Abi-Karam Yuqi He Rishov Sarkar Lakshmi Sathidevi Zihang Qiao Cong Hao GNN 14 14 0 20 Jan 2022
Debiased Graph Neural Networks with Agnostic Label Selection Bias Shaohua Fan Xiao Wang Chuan Shi Kun Kuang Nian Liu Bai Wang AI4CE 44 38 0 19 Jan 2022
Improving VAE based molecular representations for compound property prediction Ani Tevosyan L. Khondkaryan Hrant Khachatrian G. Tadevosyan L. Apresyan N. Babayan H. Stopper Zaven Navoyan DRL 13 9 0 13 Jan 2022
Multi-task Joint Strategies of Self-supervised Representation Learning on Biomedical Networks for Drug Discovery Xiaoqi Wang Yingjie Cheng Yaning Yang Yue Yu Fei Li Shaoliang Peng 23 41 0 12 Jan 2022
Bringing Your Own View: Graph Contrastive Learning without Prefabricated Data Augmentations Yuning You Tianlong Chen Zhangyang Wang Yang Shen SSL 27 61 0 04 Jan 2022
GPS: A Policy-driven Sampling Approach for Graph Representation Learning Tiehua Zhang Yuze Liu Xin Chen Xiaowei Huang Feng Zhu Xi Zheng 21 6 0 29 Dec 2021
Weisfeiler and Leman go Machine Learning: The Story so far Christopher Morris Y. Lipman Haggai Maron Bastian Alexander Rieck Nils M. Kriege Martin Grohe Matthias Fey Karsten M. Borgwardt GNN 43 112 0 18 Dec 2021
Equivariant Quantum Graph Circuits Péter Mernyei K. Meichanetzidis .Ismail .Ilkan Ceylan 42 8 0 10 Dec 2021
Extending the WILDS Benchmark for Unsupervised Adaptation Shiori Sagawa Pang Wei Koh Tony Lee Irena Gao Sang Michael Xie ... Kate Saenko Tatsunori Hashimoto Sergey Levine Chelsea Finn Percy Liang OOD 18 98 0 09 Dec 2021
OOD-GNN: Out-of-Distribution Generalized Graph Neural Network Haoyang Li Xin Wang Ziwei Zhang Wenwu Zhu OODD OOD 29 97 0 07 Dec 2021
ProtGNN: Towards Self-Explaining Graph Neural Networks Zaixin Zhang Qi Liu Hao Wang Chengqiang Lu Chee-Kong Lee 25 128 0 02 Dec 2021
Molecular Contrastive Learning with Chemical Element Knowledge Graph Yin Fang Qiang Zhang Haihong Yang Xiang Zhuang Shumin Deng Wen Zhang Minghai Qin Zhuo Chen Xiaohui Fan Huajun Chen 15 109 0 01 Dec 2021
AugLiChem: Data Augmentation Library of Chemical Structures for Machine Learning Rishikesh Magar Yuyang Wang Cooper Lorsung Chen Liang Hariharan Ramasubramanian Peiyuan Li A. Farimani 28 27 0 30 Nov 2021
Deep Molecular Representation Learning via Fusing Physical and Chemical Information Shuwen Yang Ziyao Li Guojie Song Lingsheng Cai AI4CE 38 28 0 28 Nov 2021
Reliable Graph Neural Networks for Drug Discovery Under Distributional Shift Kehang Han Balaji Lakshminarayanan J. Liu OOD GNN 19 33 0 25 Nov 2021
Graph Neural Networks with Parallel Neighborhood Aggregations for Graph Classification Siddhant Doshi S. Chepuri GNN 20 4 0 22 Nov 2021
Generalizing Graph Neural Networks on Out-Of-Distribution Graphs Shaohua Fan Xiao Wang Chuan Shi Peng Cui Bai Wang CML OOD OODD AI4CE 57 81 0 20 Nov 2021
Explaining GNN over Evolving Graphs using Information Flow Yazheng Liu Xi Zhang Sihong Xie FAtt 17 0 0 19 Nov 2021
Improving Compound Activity Classification via Deep Transfer and Representation Learning Vishal Dey R. Machiraju Xia Ning AAML 25 3 0 14 Nov 2021
Equivalent Distance Geometry Error for Molecular Conformation Comparison Shuwen Yang Tianyu Wen Ziyao Li Guojie Song 21 0 0 13 Nov 2021
DropGNN: Random Dropouts Increase the Expressiveness of Graph Neural Networks Pál András Papp Karolis Martinkus Lukas Faber Roger Wattenhofer GNN 28 138 0 11 Nov 2021
SPA-GCN: Efficient and Flexible GCN Accelerator with an Application for Graph Similarity Computation Atefeh Sohrabizadeh Yuze Chi Jason Cong GNN 29 1 0 10 Nov 2021
Graph Neural Network Training with Data Tiering S. Min Kun Wu Mert Hidayetoğlu Jinjun Xiong Xiang Song Wen-mei W. Hwu GNN 25 15 0 10 Nov 2021
LSP : Acceleration and Regularization of Graph Neural Networks via Locality Sensitive Pruning of Graphs Eitan Kosman J. Oren Dotan Di Castro 34 0 0 10 Nov 2021
On Representation Knowledge Distillation for Graph Neural Networks Chaitanya K. Joshi Fayao Liu Xu Xun Jie Lin Chuan-Sheng Foo 27 54 0 09 Nov 2021
MassFormer: Tandem Mass Spectrum Prediction for Small Molecules using Graph Transformers A. Young Bo Wang Hannes L. Röst 29 5 0 08 Nov 2021
Directional Message Passing on Molecular Graphs via Synthetic Coordinates Johannes Klicpera Chandan Yeshwanth Stephan Günnemann 42 35 0 08 Nov 2021
DOCKSTRING: easy molecular docking yields better benchmarks for ligand design Miguel García-Ortegón G. Simm Austin Tripp José Miguel Hernández-Lobato A. Bender S. Bacallado 37 75 0 29 Oct 2021
Geometric Transformer for End-to-End Molecule Properties Prediction Yoni Choukroun Lior Wolf AI4CE ViT 25 16 0 26 Oct 2021
Nested Graph Neural Networks Muhan Zhang Pan Li 27 163 0 25 Oct 2021
ifMixup: Interpolating Graph Pair to Regularize Graph Classification Hongyu Guo Yongyi Mao 32 9 0 18 Oct 2021
Self-Supervised Representation Learning: Introduction, Advances and Challenges Linus Ericsson Henry Gouk Chen Change Loy Timothy M. Hospedales SSL OOD AI4TS 34 273 0 18 Oct 2021
Graph Neural Networks with Learnable Structural and Positional Representations Vijay Prakash Dwivedi A. Luu T. Laurent Yoshua Bengio Xavier Bresson GNN 197 309 0 15 Oct 2021
Relative Molecule Self-Attention Transformer Lukasz Maziarka Dawid Majchrowski Tomasz Danel Piotr Gaiñski Jacek Tabor Igor T. Podolak Pawel M. Morkisz Stanislaw Jastrzebski MedIm 40 34 0 12 Oct 2021
3D Infomax improves GNNs for Molecular Property Prediction Hannes Stärk Dominique Beaini Gabriele Corso Prudencio Tossou Christian Dallago Stephan Günnemann Pietro Lió AI4CE 36 204 0 08 Oct 2021
Topology-Imbalance Learning for Semi-Supervised Node Classification Deli Chen Yankai Lin Guangxiang Zhao Xuancheng Ren Peng Li Jie Zhou Xu Sun 21 87 0 08 Oct 2021
Pre-training Molecular Graph Representation with 3D Geometry Shengchao Liu Hanchen Wang Weiyang Liu Joan Lasenby Hongyu Guo Jian Tang 126 302 0 07 Oct 2021
Attentive Walk-Aggregating Graph Neural Networks M. F. Demirel Shengchao Liu Siddhant Garg Zhenmei Shi Yingyu Liang 92 10 0 06 Oct 2021
Top-N: Equivariant set and graph generation without exchangeability Clément Vignac P. Frossard BDL 71 34 0 05 Oct 2021
Permute Me Softly: Learning Soft Permutations for Graph Representations Giannis Nikolentzos George Dasoulas Michalis Vazirgiannis GNN 36 9 0 05 Oct 2021
Molformer: Motif-based Transformer on 3D Heterogeneous Molecular Graphs Fang Wu Dragomir R. Radev Huabin Xing ViT 36 54 0 04 Oct 2021