MoleculeNet: A Benchmark for Molecular Machine Learning

2 March 2017

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

50 / 807 papers shown

Title
Explainable Artificial Intelligence for Drug Discovery and Development -- A Comprehensive Survey R. Alizadehsani Solomon Sunday Oyelere Sadiq Hussain Rene Ripardo Calixto V. H. C. de Albuquerque M. Roshanzamir Mohamed Rahouti Senthil Kumar Jagatheesaperumal 42 18 0 21 Sep 2023
GPT-MolBERTa: GPT Molecular Features Language Model for molecular property prediction Suryanarayanan Balaji Rishikesh Magar Yayati Jadhav and Amir Barati Farimani 21 13 0 20 Sep 2023
Deep Prompt Tuning for Graph Transformers Reza Shirkavand Heng-Chiao Huang 23 7 0 18 Sep 2023
Structure to Property: Chemical Element Embeddings and a Deep Learning Approach for Accurate Prediction of Chemical Properties S. Shermukhamedov Dilorom Mamurjonova Michael Probst 25 3 0 17 Sep 2023
Mining Patents with Large Language Models Elucidates the Chemical Function Landscape Clayton W. Kosonocky Claus O. Wilke E. Marcotte A. D. Ellington 41 3 0 15 Sep 2023
Uncovering Neural Scaling Laws in Molecular Representation Learning Dingshuo Chen Yanqiao Zhu Jieyu Zhang Yuanqi Du Zhixun Li Qiang Liu Shu Wu Liang Wang 37 16 0 15 Sep 2023
MatSciML: A Broad, Multi-Task Benchmark for Solid-State Materials Modeling Kin Long Kelvin Lee Carmelo Gonzales Marcel Nassar Matthew Spellings Mikhail Galkin Santiago Miret 47 16 0 12 Sep 2023
A compendium of data sources for data science, machine learning, and artificial intelligence Paul Bilokon Oleksandr Bilokon Saeed Amen SyDa ELM VLM AI4TS 21 0 0 10 Sep 2023
Distance-Restricted Folklore Weisfeiler-Leman GNNs with Provable Cycle Counting Power Junru Zhou Jiarui Feng Xiyuan Wang Muhan Zhang 27 7 0 10 Sep 2023
Motif-aware Attribute Masking for Molecular Graph Pre-training Eric Inae Gang Liu Meng Jiang AI4CE 48 14 0 08 Sep 2023
Geometry-aware Line Graph Transformer Pre-training for Molecular Property Prediction Peizhen Bai Xianyuan Liu Haiping Lu ViT AI4CE 41 2 0 01 Sep 2023
Curvature-based Pooling within Graph Neural Networks Cedric Sanders Andreas Roth Thomas Liebig 48 5 0 31 Aug 2023
How Faithful are Self-Explainable GNNs? Marc Christiansen Lea Villadsen Zhiqiang Zhong Stefano Teso Davide Mottin 26 3 0 29 Aug 2023
Matbench Discovery -- A framework to evaluate machine learning crystal stability predictions Janosh Riebesell Rhys E. A. Goodall Philipp Benner Chiang Yuan Bowen Deng A. Lee Anubhav Jain Kristin A. Persson OOD 41 34 0 28 Aug 2023
Building explainable graph neural network by sparse learning for the drug-protein binding prediction Yang Wang Zanyu Shi Timothy W. Richardson Kun Huang P. Weerawarna Yijie Wang 23 0 0 27 Aug 2023
TpuGraphs: A Performance Prediction Dataset on Large Tensor Computational Graphs P. Phothilimthana Sami Abu-El-Haija Kaidi Cao Bahare Fatemi Mike Burrows Charith Mendis Bryan Perozzi GNN AI4TS 33 17 0 25 Aug 2023
Synergistic Fusion of Graph and Transformer Features for Enhanced Molecular Property Prediction M. V. Sai Prakash N. Siddartha Reddy Ganesh Parab V. Varun Vishal Vaddina Saisubramaniam Gopalakrishnan AI4CE 43 3 0 25 Aug 2023
Contrastive Learning for Non-Local Graphs with Multi-Resolution Structural Views Asif Khan Amos Storkey 29 1 0 19 Aug 2023
Search to Fine-tune Pre-trained Graph Neural Networks for Graph-level Tasks Zhili Wang Shimin Di Lei Chen Xiaofang Zhou 50 10 0 14 Aug 2023
GIT-Mol: A Multi-modal Large Language Model for Molecular Science with Graph, Image, and Text Peng Liu Yiming Ren Jun Tao Zhixiang Ren AI4CE 33 79 0 14 Aug 2023
Weisfeiler and Lehman Go Paths: Learning Topological Features via Path Complexes Quang Truong Peter Chin GNN 27 8 0 13 Aug 2023
Factor Graph Neural Networks Zhen Zhang Mohammed Haroon Dupty Fan Wu Javen Qinfeng Shi Fan Wu AI4CE 35 40 0 02 Aug 2023
Data Collaboration Analysis applied to Compound Datasets and the Introduction of Projection data to Non-IID settings Akihiro Mizoguchi A. Bogdanova A. Imakura T. Sakurai FedML 22 1 0 01 Aug 2023
Current Methods for Drug Property Prediction in the Real World Jacob Green Cecilia Cabrera Diaz Maximilian A. H. Jakobs A. Dimitracopoulos Mark van der Wilk Ryan D. Greenhalgh 27 1 0 25 Jul 2023
CTAGE: Curvature-Based Topology-Aware Graph Embedding for Learning Molecular Representations Yili Chen Zhengyu Li Zheng Wan Hui Yu Xian Wei 23 0 0 25 Jul 2023
Extracting Molecular Properties from Natural Language with Multimodal Contrastive Learning Romain Lacombe Andrew Gaut Jeff He D. Lüdeke Kateryna Pistunova 28 2 0 22 Jul 2023
Uncertainty Quantification for Molecular Property Predictions with Graph Neural Architecture Search Shengli Jiang Shiyi Qin Reid C. Van Lehn Prasanna Balaprakash Victor M. Zavala AI4CE 33 7 0 19 Jul 2023
Learning Adaptive Neighborhoods for Graph Neural Networks Avishkar Saha Oscar Alejandro Mendez Maldonado Chris Russell Richard Bowden GNN 11 4 0 18 Jul 2023
Can Large Language Models Empower Molecular Property Prediction? Chao Qian Huayi Tang Zhi-Jiang Yang Hongsi Liang Y. Liu AI4CE 36 39 0 14 Jul 2023
Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions Leo Klarner Tim G. J. Rudner M. Reutlinger Torsten Schindler Garrett M. Morris Charlotte M. Deane Yee Whye Teh OOD BDL 15 9 0 14 Jul 2023
Graph Positional and Structural Encoder Semih Cantürk Renming Liu Olivier Lapointe-Gagné Vincent Létourneau Guy Wolf Dominique Beaini Ladislav Rampášek 46 16 0 14 Jul 2023
Artificial Intelligence for Drug Discovery: Are We There Yet? C. Hasselgren Tudor I. Oprea 28 62 0 13 Jul 2023
Multimodal Molecular Pretraining via Modality Blending Qiying Yu Yudi Zhang Yuyan Ni Shi Feng Yanyan Lan Hao Zhou Jingjing Liu 26 13 0 12 Jul 2023
Learning to Group Auxiliary Datasets for Molecule Ting Huang Ziniu Hu Rex Ying 11 0 0 08 Jul 2023
ChiENN: Embracing Molecular Chirality with Graph Neural Networks Piotr Gaiñski Michał Koziarski Jacek Tabor Marek Śmieja GNN 39 3 0 05 Jul 2023
PlanE: Representation Learning over Planar Graphs Radoslav Dimitrov Zeyang Zhao Ralph Abboud .Ismail .Ilkan Ceylan GNN 32 10 0 03 Jul 2023
Graph Sampling-based Meta-Learning for Molecular Property Prediction Zhuang Xiang Qiang Zhang Bin Wu Keyan Ding Yin Fang Hua-zeng Chen 33 11 0 29 Jun 2023
Fused Gromov-Wasserstein Graph Mixup for Graph-level Classifications Xinyu Ma Xu Chu Yasha Wang Yang Lin Junfeng Zhao Liantao Ma Wenwu Zhu 35 7 0 28 Jun 2023
Individual and Structural Graph Information Bottlenecks for Out-of-Distribution Generalization Ling Yang Jiayi Zheng Heyuan Wang Zhongyi Liu Zhilin Huang Shenda Hong Wentao Zhang Bin Cui 31 13 0 28 Jun 2023
Molecular geometric deep learning Cong Shen Jiawei Luo Kelin Xia AI4CE 22 13 0 22 Jun 2023
Interactive Molecular Discovery with Natural Language Zheni Zeng Bangchen Yin Shipeng Wang Jia-Rou Liu Cheng Yang Haishen Yao Xingzhi Sun Maosong Sun Guotong Xie Zhiyuan Liu AI4CE 32 12 0 21 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
M $^2$ Hub: Unlocking the Potential of Machine Learning for Materials Discovery Yuanqi Du Yingheng Wang Yin-Hua Huang Jianan Canal Li Yanqiao Zhu T. Xie Chenru Duan J. Gregoire Carla P. Gomes 45 6 0 14 Jun 2023
MUBen: Benchmarking the Uncertainty of Molecular Representation Models Yinghao Li Lingkai Kong Yuanqi Du Yue Yu Yuchen Zhuang Wenhao Mu Chao Zhang 37 9 0 14 Jun 2023
Self-supervised Learning and Graph Classification under Heterophily Y. Ding Ziqiang Liu Hao Hao SSL 22 1 0 14 Jun 2023
Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models Yin Fang Xiaozhuan Liang Ningyu Zhang Kangwei Liu Rui Huang Zhuo Chen Xiaohui Fan Huajun Chen 25 78 0 13 Jun 2023
3D molecule generation by denoising voxel grids Pedro H. O. Pinheiro Joshua Rackers J. Kleinhenz Michael R. Maser Omar Mahmood Andrew Watkins Stephen Ra Vishnu Sresht Saeed Saremi DiffM 43 21 0 13 Jun 2023
Path Neural Networks: Expressive and Accurate Graph Neural Networks Gaspard Michel Giannis Nikolentzos J. Lutzeyer Michalis Vazirgiannis GNN 26 26 0 09 Jun 2023
Goal-conditioned GFlowNets for Controllable Multi-Objective Molecular Design Julien Roy Pierre-Luc Bacon C. Pal Emmanuel Bengio AI4CE 26 15 0 07 Jun 2023
MolFM: A Multimodal Molecular Foundation Model Yi Luo Kai Yang Massimo Hong Xingyi Liu Zaiqing Nie 43 37 0 06 Jun 2023