MoleculeNet: A Benchmark for Molecular Machine Learning

2 March 2017

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

50 / 803 papers shown

Title
GraphFramEx: Towards Systematic Evaluation of Explainability Methods for Graph Neural Networks Kenza Amara Rex Ying Zitao Zhang Zhihao Han Yinan Shan U. Brandes S. Schemm Ce Zhang 32 50 0 20 Jun 2022
ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs Limei Wang Yi Liu Yu-Ching Lin Hao Liu Shuiwang Ji GNN 47 89 0 17 Jun 2022
GOOD: A Graph Out-of-Distribution Benchmark Shurui Gui Xiner Li Limei Wang Shuiwang Ji OOD 33 116 0 16 Jun 2022
Evaluating Self-Supervised Learning for Molecular Graph Embeddings Hanchen Wang Jean Kaddour Shengchao Liu Jian Tang Joan Lasenby Qi Liu 30 20 0 16 Jun 2022
Let Invariant Rationale Discovery Inspire Graph Contrastive Learning Sihang Li Xiang Wang An Zhang Y. Wu Xiangnan He Tat-Seng Chua 27 93 0 16 Jun 2022
Taxonomy of Benchmarks in Graph Representation Learning Renming Liu Semih Cantürk Frederik Wenkel Sarah McGuire Devin Kreuzer ... Michael Perlmutter Bastian Alexander Rieck M. Hirn Guy Wolf Ladislav Rampášek OOD 26 14 0 15 Jun 2022
Soft-mask: Adaptive Substructure Extractions for Graph Neural Networks Mingqi Yang Yanming Shen Heng Qi Baocai Yin 27 17 0 11 Jun 2022
A Benchmark for Federated Hetero-Task Learning Liuyi Yao Dawei Gao Zhen Wang Yuexiang Xie Weirui Kuang Daoyuan Chen Haohui Wang Chenhe Dong Bolin Ding Yaliang Li FedML 18 9 0 07 Jun 2022
Graph Rationalization with Environment-based Augmentations Gang Liu Tong Zhao Jiaxi Xu Te Luo Meng Jiang OOD 17 82 0 06 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 31 12 0 06 Jun 2022
Shortest Path Networks for Graph Property Prediction Ralph Abboud Radoslav Dimitrov .Ismail .Ilkan Ceylan GNN 27 45 0 02 Jun 2022
KPGT: Knowledge-Guided Pre-training of Graph Transformer for Molecular Property Prediction Han Li Dan Zhao Jianyang Zeng 27 62 0 02 Jun 2022
Multi-block Min-max Bilevel Optimization with Applications in Multi-task Deep AUC Maximization Quanqi Hu Yongjian Zhong Tianbao Yang 25 16 0 01 Jun 2022
Omni-Granular Ego-Semantic Propagation for Self-Supervised Graph Representation Learning Ling Yang linda Qiao 51 12 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 27 2 0 31 May 2022
How Powerful are K-hop Message Passing Graph Neural Networks Jiarui Feng Yixin Chen Fuhai Li Anindya Sarkar Muhan Zhang 14 100 0 26 May 2022
Triangular Contrastive Learning on Molecular Graphs MinGyu Choi Wonseok Shin Yijingxiu Lu Sun Kim 25 2 0 26 May 2022
DT+GNN: A Fully Explainable Graph Neural Network using Decision Trees Peter Müller Lukas Faber Karolis Martinkus Roger Wattenhofer 43 8 0 26 May 2022
Tyger: Task-Type-Generic Active Learning for Molecular Property Prediction Kuangqi Zhou Kaixin Wang Jiashi Feng Jian Tang Tingyang Xu Xinchao Wang 29 1 0 23 May 2022
GraphMAE: Self-Supervised Masked Graph Autoencoders Zhenyu Hou Xiao Liu Yukuo Cen Yuxiao Dong Hongxia Yang C. Wang Jie Tang SSL 45 549 0 22 May 2022
A Survey of Trustworthy Graph Learning: Reliability, Explainability, and Privacy Protection Bingzhe Wu Jintang Li Junchi Yu Yatao Bian Hengtong Zhang ... Guangyu Sun Peng Cui Zibin Zheng Zhe Liu P. Zhao OOD 45 25 0 20 May 2022
HelixADMET: a robust and endpoint extensible ADMET system incorporating self-supervised knowledge transfer Shanzhuo Zhang Zhiyuan Yan Yueyang Huang Lihang Liu Donglong He ... Xiaomin Fang Xiaonan Zhang Fan Wang Hua Wu Haifeng Wang MedIm 21 28 0 17 May 2022
Chemical transformer compression for accelerating both training and inference of molecular modeling Yi Yu K. Börjesson 27 0 0 16 May 2022
Discovering and Explaining the Representation Bottleneck of Graph Neural Networks from Multi-order Interactions Fang Wu Siyuan Li Lirong Wu Dragomir R. Radev Stan Z. Li 27 2 0 15 May 2022
FP-GNN: a versatile deep learning architecture for enhanced molecular property prediction Hanxuan Cai Huimin Zhang Duancheng Zhao Jingxing Wu Ling Wang 36 123 0 08 May 2022
Meta-learning Adaptive Deep Kernel Gaussian Processes for Molecular Property Prediction Wenlin Chen Austin Tripp José Miguel Hernández-Lobato 22 23 0 05 May 2022
FlowGNN: A Dataflow Architecture for Real-Time Workload-Agnostic Graph Neural Network Inference Rishov Sarkar Stefan Abi-Karam Yuqiang He Lakshmi Sathidevi Cong Hao AI4CE GNN 30 27 0 27 Apr 2022
DropMessage: Unifying Random Dropping for Graph Neural Networks Taoran Fang Zhiqing Xiao Chunping Wang Jiarong Xu Xuan Yang Yang Yang 24 46 0 21 Apr 2022
Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space Lixue Cheng Jiace Sun Thomas F. Miller 24 13 0 21 Apr 2022
Infusing Linguistic Knowledge of SMILES into Chemical Language Models Ingoo Lee Hojung Nam 29 6 0 20 Apr 2022
Accelerating Inhibitor Discovery With A Deep Generative Foundation Model: Validation for SARS-CoV-2 Drug Targets Vijil Chenthamarakshan Samuel C. Hoffman C. Owen P. Lukacik C. Strain-Damerell ... Aleksandra Mojsilović J. Crain Martin A. Walsh David I. Stuart Payel Das 26 0 0 19 Apr 2022
A Comprehensive Survey on Trustworthy Graph Neural Networks: Privacy, Robustness, Fairness, and Explainability Enyan Dai Tianxiang Zhao Huaisheng Zhu Jun Xu Zhimeng Guo Hui Liu Jiliang Tang Suhang Wang 37 133 0 18 Apr 2022
DRFLM: Distributionally Robust Federated Learning with Inter-client Noise via Local Mixup Bingzhe Wu Zhipeng Liang Yuxuan Han Yatao Bian P. Zhao Junzhou Huang OOD FedML 19 3 0 16 Apr 2022
Reinforcement learning on graphs: A survey Mingshuo Nie Dongming Chen Dongqi Wang 39 45 0 13 Apr 2022
"The Pedestrian next to the Lamppost" Adaptive Object Graphs for Better Instantaneous Mapping Avishkar Saha Oscar Alejandro Mendez Maldonado Chris Russell Richard Bowden 19 6 0 06 Apr 2022
AUC Maximization in the Era of Big Data and AI: A Survey Tianbao Yang Yiming Ying 44 179 0 28 Mar 2022
Benchmarking Deep AUROC Optimization: Loss Functions and Algorithmic Choices Dixian Zhu Xiaodong Wu Tianbao Yang 35 10 0 27 Mar 2022
Metropolis-Hastings Data Augmentation for Graph Neural Networks Hyeon-ju Park Seunghun Lee S. Kim Jinyoung Park Jisu Jeong KyungHyun Kim Jung-Woo Ha Hyunwoo J. Kim 16 49 0 26 Mar 2022
SpeqNets: Sparsity-aware Permutation-equivariant Graph Networks Christopher Morris Gaurav Rattan Sandra Kiefer Siamak Ravanbakhsh 50 40 0 25 Mar 2022
Fine-Tuning Graph Neural Networks via Graph Topology induced Optimal Transport Jiying Zhang Xi Xiao Long-Kai Huang Yu Rong Yatao Bian OT 19 32 0 20 Mar 2022
Explainability in Graph Neural Networks: An Experimental Survey Peibo Li Yixing Yang M. Pagnucco Yang Song 29 31 0 17 Mar 2022
CandidateDrug4Cancer: An Open Molecular Graph Learning Benchmark on Drug Discovery for Cancer Xianbin Ye Ziliang Li Fei Ma Z. Yi Pengyong Li Jun Wang Peng Gao Yixuan Qiao Guotong Xie 33 1 0 02 Mar 2022
Sign and Basis Invariant Networks for Spectral Graph Representation Learning Derek Lim Joshua Robinson Lingxiao Zhao Tess E. Smidt S. Sra Haggai Maron Stefanie Jegelka 49 142 0 25 Feb 2022
Structured Multi-task Learning for Molecular Property Prediction Shengchao Liu Meng Qu Zuobai Zhang Huiyu Cai Jian Tang 20 24 0 22 Feb 2022
Ligandformer: A Graph Neural Network for Predicting Compound Property with Robust Interpretation Jinjiang Guo Qi Liu Han Guo Xi Lu AI4CE 24 3 0 21 Feb 2022
Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast Yuyang Wang Rishikesh Magar Chen Liang A. Farimani 46 78 0 18 Feb 2022
Graph Masked Autoencoders with Transformers Sixiao Zhang Hongxu Chen Haoran Yang Xiangguo Sun Philip S. Yu Guandong Xu 21 18 0 17 Feb 2022
Task-Agnostic Graph Explanations Yaochen Xie S. Katariya Xianfeng Tang E-Wen Huang Nikhil S. Rao Karthik Subbian Shuiwang Ji 46 25 0 16 Feb 2022
XAI for Transformers: Better Explanations through Conservative Propagation Ameen Ali Thomas Schnake Oliver Eberle G. Montavon Klaus-Robert Muller Lior Wolf FAtt 15 89 0 15 Feb 2022
Recent Advances in Reliable Deep Graph Learning: Inherent Noise, Distribution Shift, and Adversarial Attack Jintang Li Bingzhe Wu Chengbin Hou Guoji Fu Yatao Bian Liang Chen Junzhou Huang Zibin Zheng OOD AAML 32 6 0 15 Feb 2022