MoleculeNet: A Benchmark for Molecular Machine Learning

2 March 2017

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

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Title
Motif-based Graph Self-Supervised Learning for Molecular Property Prediction Zaixin Zhang Qi Liu Hao Wang Chengqiang Lu Chee-Kong Lee SSL AI4CE 34 250 0 03 Oct 2021
Reconstruction for Powerful Graph Representations Leonardo Cotta Christopher Morris Bruno Ribeiro AI4CE 130 78 0 01 Oct 2021
Molecule3D: A Benchmark for Predicting 3D Geometries from Molecular Graphs Zhao Xu Youzhi Luo Xuan Zhang Xinyi Xu Yaochen Xie Meng Liu Kaleb Dickerson Cheng Deng Maho Nakata Shuiwang Ji 43 39 0 30 Sep 2021
Edge but not Least: Cross-View Graph Pooling Xiaowei Zhou Jie Yin Ivor W. Tsang 42 2 0 24 Sep 2021
GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction Shuangli Li Jingbo Zhou Tong Xu Dejing Dou Hui Xiong AI4CE 28 119 0 24 Sep 2021
Chemical-Reaction-Aware Molecule Representation Learning Hongwei Wang Weijian Li Xiaomeng Jin Kyunghyun Cho Heng Ji Jiawei Han Martin D. Burke 107 56 0 21 Sep 2021
Multilingual Molecular Representation Learning via Contrastive Pre-training Zhihui Guo P. Sharma Andy Martinez Liang Du Robin Abraham 38 29 0 18 Sep 2021
RaWaNet: Enriching Graph Neural Network Input via Random Walks on Graphs Anahita Iravanizad E. Medina Martin Stoll GNN 36 1 0 15 Sep 2021
Learning Robot Structure and Motion Embeddings using Graph Neural Networks J. Kim Jeongeun Park Sungjoon Choi Sehoon Ha 32 11 0 15 Sep 2021
Local Augmentation for Graph Neural Networks Songtao Liu Rex Ying Hanze Dong Lanqing Li Tingyang Xu Yu Rong P. Zhao Junzhou Huang Dinghao Wu 45 91 0 08 Sep 2021
CRNNTL: convolutional recurrent neural network and transfer learning for QSAR modelling Yaqin Li Yongjin Xu Yiyang Yu 13 2 0 07 Sep 2021
IMG2SMI: Translating Molecular Structure Images to Simplified Molecular-input Line-entry System Daniel Fernando Campos Heng Ji 31 12 0 03 Sep 2021
An Empirical Study of Graph Contrastive Learning Yanqiao Zhu Yichen Xu Qiang Liu Shu Wu 16 168 0 02 Sep 2021
Geometric Deep Learning on Molecular Representations Kenneth Atz F. Grisoni G. Schneider AI4CE 34 287 0 26 Jul 2021
Group Contrastive Self-Supervised Learning on Graphs Xinyi Xu Cheng Deng Yaochen Xie Shuiwang Ji SSL 11 17 0 20 Jul 2021
Learning Attributed Graph Representations with Communicative Message Passing Transformer Jianwen Chen Shuangjia Zheng Ying Song Jiahua Rao Yuedong Yang 30 46 0 19 Jul 2021
Property-Aware Relation Networks for Few-Shot Molecular Property Prediction Yaqing Wang Abulikemu Abuduweili Quanming Yao Dejing Dou 42 68 0 16 Jul 2021
DGL-LifeSci: An Open-Source Toolkit for Deep Learning on Graphs in Life Science Mufei Li Jinjing Zhou Jiajing Hu Wenxuan Fan Yangkang Zhang Yaxin Gu George Karypis GNN AI4CE 33 159 0 27 Jun 2021
Large-Scale Chemical Language Representations Capture Molecular Structure and Properties Jerret Ross Brian M. Belgodere Vijil Chenthamarakshan Inkit Padhi Youssef Mroueh Payel Das AI4CE 27 272 0 17 Jun 2021
Frustratingly Easy Transferability Estimation Long-Kai Huang Ying Wei Yu Rong Qiang Yang Junzhou Huang 33 57 0 17 Jun 2021
Dual-view Molecule Pre-training Jinhua Zhu Yingce Xia Tao Qin Wen-gang Zhou Houqiang Li Tie-Yan Liu AI4CE 27 51 0 17 Jun 2021
Fast Quantum Property Prediction via Deeper 2D and 3D Graph Networks Meng Liu Cong Fu Xuan Zhang Limei Wang Yaochen Xie Hao Yuan Youzhi Luo Zhao Xu Shenglong Xu Shuiwang Ji GNN 11 17 0 16 Jun 2021
Graphical Gaussian Process Regression Model for Aqueous Solvation Free Energy Prediction of Organic Molecules in Redox Flow Battery Peiyuan Gao Xiu Yang Yu Tang Muqing Zheng Amity Anderson V. Murugesan Aaron Hollas Wei Wang 11 7 0 15 Jun 2021
Flexible dual-branched message passing neural network for quantum mechanical property prediction with molecular conformation Jeonghee Jo Bumju Kwak Byunghan Lee Sungroh Yoon 30 2 0 14 Jun 2021
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction Xiaomin Fang Lihang Liu Jieqiong Lei Donglong He Shanzhuo Zhang Jingbo Zhou Fan Wang Hua Wu Haifeng Wang AI4CE 16 431 0 11 Jun 2021
Artificial Intelligence in Drug Discovery: Applications and Techniques Jianyuan Deng Zhibo Yang Iwao Ojima Dimitris Samaras Fusheng Wang AI4TS 29 100 0 09 Jun 2021
MoleHD: Ultra-Low-Cost Drug Discovery using Hyperdimensional Computing Dongning Ma Rahul Thapa Xun Jiao 28 4 0 05 Jun 2021
SpreadGNN: Serverless Multi-task Federated Learning for Graph Neural Networks Chaoyang He Emir Ceyani Keshav Balasubramanian M. Annavaram Salman Avestimehr FedML 25 50 0 04 Jun 2021
Realistic molecule optimization on a learned graph manifold Rémy Brossard Oriel Frigo David Dehaene 24 0 0 03 Jun 2021
Symmetry-driven graph neural networks Francesco Farina E. Slade 37 4 0 28 May 2021
Predict then Interpolate: A Simple Algorithm to Learn Stable Classifiers Yujia Bao Shiyu Chang Regina Barzilay 21 20 0 26 May 2021
HamNet: Conformation-Guided Molecular Representation with Hamiltonian Neural Networks Ziyao Li Shuwen Yang Guojie Song Lingsheng Cai 21 21 0 08 May 2021
Polygrammar: Grammar for Digital Polymer Representation and Generation Minghao Guo Wan Shou L. Makatura Timothy Erps Michael Foshey Wojciech Matusik 32 24 0 05 May 2021
Ranking the information content of distance measures Aldo Glielmo C. Zeni Bing Cheng Gábor Csányi A. Laio 11 36 0 30 Apr 2021
Permutation-Invariant Variational Autoencoder for Graph-Level Representation Learning R. Winter Frank Noé Djork-Arné Clevert BDL SSL 22 23 0 20 Apr 2021
Stochastic Optimization of Areas Under Precision-Recall Curves with Provable Convergence Qi Qi Youzhi Luo Zhao Xu Shuiwang Ji Tianbao Yang 13 58 0 18 Apr 2021
MEG: Generating Molecular Counterfactual Explanations for Deep Graph Networks Danilo Numeroso D. Bacciu 29 38 0 16 Apr 2021
Accurate Prediction of Free Solvation Energy of Organic Molecules via Graph Attention Network and Message Passing Neural Network from Pairwise Atomistic Interactions Ramin Ansari Amirata Ghorbani 14 1 0 15 Apr 2021
FedGraphNN: A Federated Learning System and Benchmark for Graph Neural Networks Chaoyang He Keshav Balasubramanian Emir Ceyani Carl Yang Han Xie ... Yu Rong P. Zhao Junzhou Huang M. Annavaram Salman Avestimehr FedML OOD 26 2 0 14 Apr 2021
Which Hyperparameters to Optimise? An Investigation of Evolutionary Hyperparameter Optimisation in Graph Neural Network For Molecular Property Prediction Yingfang Yuan Wenjun Wang Wei Pang 10 7 0 13 Apr 2021
GABO: Graph Augmentations with Bi-level Optimization Heejung Chung Avoy Datta Chris Waites 14 1 0 01 Apr 2021
Graph Classification by Mixture of Diverse Experts Fenyu Hu Liping Wang Shu Wu Liang Wang Tieniu Tan 42 10 0 29 Mar 2021
Knowledge-aware Contrastive Molecular Graph Learning Yin Fang Haihong Yang Zhuang Xiang Xin Shao Xiaohui Fan Huajun Chen 30 19 0 24 Mar 2021
DIG: A Turnkey Library for Diving into Graph Deep Learning Research Meng Liu Youzhi Luo Limei Wang Yaochen Xie Haonan Yuan ... Haoran Liu Cong Fu Bora Oztekin Xuan Zhang Shuiwang Ji GNN 24 119 0 23 Mar 2021
Using Molecular Embeddings in QSAR Modeling: Does it Make a Difference? María Virginia Sabando I. Ponzoni E. Milios Axel J. Soto 30 26 0 20 Mar 2021
Diversified Multiscale Graph Learning with Graph Self-Correction Yuzhao Chen Yatao Bian Jiying Zhang Xi Xiao Tingyang Xu Yu Rong Junzhou Huang 17 5 0 17 Mar 2021
OGB-LSC: A Large-Scale Challenge for Machine Learning on Graphs Weihua Hu Matthias Fey Hongyu Ren Maho Nakata Yuxiao Dong J. Leskovec AI4CE 23 399 0 17 Mar 2021
Exploiting Edge-Oriented Reasoning for 3D Point-based Scene Graph Analysis Chaoyi Zhang Jianhui Yu Yang Song Weidong (Tom) Cai 3DPC 35 49 0 09 Mar 2021
Structure-Enhanced Meta-Learning For Few-Shot Graph Classification Shunyu Jiang Fuli Feng Weijia Chen Xiang Li Xiangnan He 25 18 0 05 Mar 2021
Multi-Level Attention Pooling for Graph Neural Networks: Unifying Graph Representations with Multiple Localities Takeshi D. Itoh Takatomi Kubo K. Ikeda 34 29 0 02 Mar 2021