MoleculeNet: A Benchmark for Molecular Machine Learning

2 March 2017

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

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Title
SGL-PT: A Strong Graph Learner with Graph Prompt Tuning Yun Zhu Jianhao Guo Siliang Tang 27 28 0 24 Feb 2023
MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation Clément Vignac Nagham Osman Laura Toni P. Frossard DiffM 53 50 0 17 Feb 2023
Knowledge-augmented Graph Machine Learning for Drug Discovery: A Survey from Precision to Interpretability Zhiqiang Zhong A. Barkova Davide Mottin 29 8 0 16 Feb 2023
SupSiam: Non-contrastive Auxiliary Loss for Learning from Molecular Conformers Michael R. Maser Ji Won Park J. Lin Jae Hyeon Lee Nathan C. Frey Andrew Watkins 24 5 0 15 Feb 2023
Activity Cliff Prediction: Dataset and Benchmark Ziqiao Zhang Bangyi Zhao Ailin Xie Yatao Bian Shuigeng Zhou 25 10 0 15 Feb 2023
How to prepare your task head for finetuning Yi Ren Shangmin Guo Wonho Bae Danica J. Sutherland 24 14 0 11 Feb 2023
Is Distance Matrix Enough for Geometric Deep Learning? Zian Li Xiyuan Wang Yinan Huang Muhan Zhang 37 18 0 11 Feb 2023
GCI: A (G)raph (C)oncept (I)nterpretation Framework Dmitry Kazhdan B. Dimanov Lucie Charlotte Magister Pietro Barbiero M. Jamnik Pietro Lio 29 3 0 09 Feb 2023
Generalization in Graph Neural Networks: Improved PAC-Bayesian Bounds on Graph Diffusion Haotian Ju Dongyue Li Aneesh Sharma Hongyang R. Zhang 31 40 0 09 Feb 2023
Implicit Geometry and Interaction Embeddings Improve Few-Shot Molecular Property Prediction Christopher Fifty Joseph M. Paggi Ehsan Amid J. Leskovec R. Dror AI4CE 22 0 0 04 Feb 2023
Predicting Molecule-Target Interaction by Learning Biomedical Network and Molecule Representations Jinjiang Guo Jie Li 27 0 0 02 Feb 2023
Continual Graph Learning: A Survey Qiao Yuan S. Guan Pin Ni Tianlun Luo Ka Lok Man Prudence W. H. Wong Victor I. Chang CLL 32 14 0 28 Jan 2023
Graph Scattering beyond Wavelet Shackles Christian Koke Gitta Kutyniok 29 4 0 26 Jan 2023
Efficiently predicting high resolution mass spectra with graph neural networks M. Murphy Stefanie Jegelka E. Fraenkel T. Kind David Healey Thomas Butler 16 12 0 26 Jan 2023
Ontology Pre-training for Poison Prediction Martin Glauer Fabian Neuhaus Till Mossakowski Janna Hastings 27 4 0 20 Jan 2023
State of the Art and Potentialities of Graph-level Learning Zhenyu Yang Ge Zhang Jia Wu Jian Yang Quan.Z Sheng ... Charu C. Aggarwal Hao Peng Wenbin Hu Edwin R. Hancock Pietro Lio GNN AI4CE 43 10 0 14 Jan 2023
Neighborhood-Regularized Self-Training for Learning with Few Labels Ran Xu Yue Yu Hejie Cui Xuan Kan Yanqiao Zhu Joyce C. Ho Chao Zhang Carl Yang SSL 24 23 0 10 Jan 2023
Discovery of structure-property relations for molecules via hypothesis-driven active learning over the chemical space Ayana Ghosh Sergei V. Kalinin M. Ziatdinov 17 8 0 06 Jan 2023
Reprogramming Pretrained Language Models for Protein Sequence Representation Learning R. Vinod Pin-Yu Chen Payel Das 93 12 0 05 Jan 2023
Machine Learning Approach to Polymerization Reaction Engineering: Determining Monomers Reactivity Ratios Tung Nguyen Mona Bavarian 11 0 0 03 Jan 2023
Structure-based drug discovery with deep learning Rıza Özçelik D. V. Tilborg José Jiménez-Luna F. Grisoni AI4CE 29 35 0 26 Dec 2022
Novel Deep Learning Framework For Bovine Iris Segmentation Heemoon Yoon Mira Park Sang-Hee Lee 22 0 0 22 Dec 2022
Multi-modal Molecule Structure-text Model for Text-based Retrieval and Editing Shengchao Liu Weili Nie Chengpeng Wang Jiarui Lu Zhuoran Qiao Ling Liu Jian Tang Chaowei Xiao Anima Anandkumar 48 153 0 21 Dec 2022
MolCPT: Molecule Continuous Prompt Tuning to Generalize Molecular Representation Learning Cameron Diao Kaixiong Zhou Zirui Liu Xiao Huang Xia Hu 36 14 0 20 Dec 2022
Implicit Convolutional Kernels for Steerable CNNs Maksim Zhdanov Nico Hoffmann Gabriele Cesa 42 6 0 12 Dec 2022
Graph Learning Indexer: A Contributor-Friendly and Metadata-Rich Platform for Graph Learning Benchmarks Jiaqi Ma Xingjian Zhang Hezheng Fan Jin Huang Tianyue Li Tinghong Li Yiwen Tu Chen Zhu Qiaozhu Mei 40 5 0 08 Dec 2022
Learning Graph Search Heuristics Michal Pándy Weikang Qiu Gabriele Corso Petar Velivcković Rex Ying J. Leskovec Pietro Lio GNN 32 8 0 07 Dec 2022
Going Beyond XAI: A Systematic Survey for Explanation-Guided Learning Yuyang Gao Siyi Gu Junji Jiang S. Hong Dazhou Yu Liang Zhao 29 39 0 07 Dec 2022
Integration of Pre-trained Protein Language Models into Geometric Deep Learning Networks Fang Wu Yujun Tao Dragomir R. Radev Jinbo Xu Stan Z. Li AI4CE 33 32 0 07 Dec 2022
Calibration and generalizability of probabilistic models on low-data chemical datasets with DIONYSUS Gary Tom Riley J. Hickman Aniket N. Zinzuwadia A. Mohajeri Benjamín Sánchez-Lengeling A. Aspuru‐Guzik 21 16 0 03 Dec 2022
Coordinating Cross-modal Distillation for Molecular Property Prediction Hao Zhang N. Zhang Ruixin Zhang Lei Shen Yingyi Zhang Meng Liu 28 1 0 30 Nov 2022
BARTSmiles: Generative Masked Language Models for Molecular Representations Gayane Chilingaryan Hovhannes Tamoyan Ani Tevosyan N. Babayan L. Khondkaryan Karen Hambardzumyan Zaven Navoyan Hrant Khachatrian Armen Aghajanyan SSL 35 25 0 29 Nov 2022
You Can Have Better Graph Neural Networks by Not Training Weights at All: Finding Untrained GNNs Tickets Tianjin Huang Tianlong Chen Meng Fang Vlado Menkovski Jiaxu Zhao ... Yulong Pei Decebal Constantin Mocanu Zhangyang Wang Mykola Pechenizkiy Shiwei Liu GNN 47 14 0 28 Nov 2022
BeGin: Extensive Benchmark Scenarios and An Easy-to-use Framework for Graph Continual Learning Jihoon Ko Shinhwan Kang Taehyung Kwon Heechan Moon Kijung Shin CLL 41 7 0 26 Nov 2022
Molecular Joint Representation Learning via Multi-modal Information Tianyu Wu Yang Tang Qiyu Sun Luolin Xiong 24 14 0 25 Nov 2022
BatmanNet: Bi-branch Masked Graph Transformer Autoencoder for Molecular Representation Zhen Wang Zheng Feng Yanjun Li Bowen Li Yongrui Wang C. Sha Min He Xiaolin Li AI4CE 35 9 0 25 Nov 2022
MEGAN: Multi-Explanation Graph Attention Network Jonas Teufel Luca Torresi Patrick Reiser Pascal Friederich 26 8 0 23 Nov 2022
Supervised Pretraining for Molecular Force Fields and Properties Prediction Xiang Gao Weihao Gao Wen Xiao Zhirui Wang Chong Wang Liang Xiang AI4CE 36 8 0 23 Nov 2022
Bidirectional Generation of Structure and Properties Through a Single Molecular Foundation Model Jinho Chang Jong Chul Ye AI4CE 22 30 0 19 Nov 2022
DC-Check: A Data-Centric AI checklist to guide the development of reliable machine learning systems Nabeel Seedat F. Imrie M. Schaar 27 12 0 09 Nov 2022
Graph Neural Networks with Adaptive Readouts David Buterez J. Janet S. Kiddle Dino Oglic Pietro Lio GNN 28 50 0 09 Nov 2022
Application of Graph Neural Networks and graph descriptors for graph classification J. Adamczyk FaML 39 5 0 07 Nov 2022
Unleashing the Power of Graph Data Augmentation on Covariate Distribution Shift Yongduo Sui Qitian Wu Jiancan Wu Daixin Wang Longfei Li An Zhang Xiang Wang Xiangnan He OOD 19 33 0 05 Nov 2022
Weisfeiler and Leman go Hyperbolic: Learning Distance Preserving Node Representations Giannis Nikolentzos Michail Chatzianastasis Michalis Vazirgiannis 21 7 0 04 Nov 2022
MolE: a molecular foundation model for drug discovery Oscar Méndez-Lucio C. Nicolaou Berton Earnshaw 11 11 0 03 Nov 2022
Isotropic Gaussian Processes on Finite Spaces of Graphs Viacheslav Borovitskiy Mohammad Reza Karimi Vignesh Ram Somnath Andreas Krause 35 7 0 03 Nov 2022
A Systematic Survey of Chemical Pre-trained Models Jun Xia Yanqiao Zhu Yuanqi Du Stan Z.Li AI4CE 58 51 0 29 Oct 2022
Boosting the Cycle Counting Power of Graph Neural Networks with I $^2$ -GNNs Yinan Huang Xingang Peng Jianzhu Ma Muhan Zhang 84 47 0 22 Oct 2022
A Survey on Graph Counterfactual Explanations: Definitions, Methods, Evaluation, and Research Challenges Mario Alfonso Prado-Romero Bardh Prenkaj Giovanni Stilo F. Giannotti CML 31 30 0 21 Oct 2022
Extending Graph Transformers with Quantum Computed Aggregation Slimane Thabet Romain Fouilland L. Henriet GNN 33 3 0 19 Oct 2022