MoleculeNet: A Benchmark for Molecular Machine Learning

2 March 2017

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

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Title
BioT5+: Towards Generalized Biological Understanding with IUPAC Integration and Multi-task Tuning Qizhi Pei Lijun Wu Kaiyuan Gao Xiaozhuan Liang Yin Fang Jinhua Zhu Shufang Xie Tao Qin Rui Yan AI4CE 51 30 0 27 Feb 2024
LocalGCL: Local-aware Contrastive Learning for Graphs Haojun Jiang Jiawei Sun Jie Li Chentao Wu SSL 25 0 0 27 Feb 2024
Self-Guided Masked Autoencoders for Domain-Agnostic Self-Supervised Learning Johnathan Xie Yoonho Lee Annie S. Chen Chelsea Finn 25 3 0 22 Feb 2024
Contextual Molecule Representation Learning from Chemical Reaction Knowledge Han Tang Shikun Feng Bicheng Lin Yuyan Ni Jingjing Liu Wei-Ying Ma Yanyan Lan 27 2 0 21 Feb 2024
Harnessing Large Language Models as Post-hoc Correctors Zhiqiang Zhong Kuangyu Zhou Davide Mottin 34 4 0 20 Feb 2024
CHILI: Chemically-Informed Large-scale Inorganic Nanomaterials Dataset for Advancing Graph Machine Learning Ulrik Friis-Jensen Frederik L. Johansen A. Anker Erik B. Dam Kirsten M. Ø. Jensen Raghavendra Selvan AI4CE 40 3 0 20 Feb 2024
Any2Graph: Deep End-To-End Supervised Graph Prediction With An Optimal Transport Loss Paul Krzakala Junjie Yang Rémi Flamary Florence dÁlché-Buc Charlotte Laclau Matthieu Labeau OT 29 1 0 19 Feb 2024
A novel molecule generative model of VAE combined with Transformer for unseen structure generation Yasuhiro Yoshikai T. Mizuno Shumpei Nemoto Hiroyuki Kusuhara 33 2 0 19 Feb 2024
Continual Learning on Graphs: Challenges, Solutions, and Opportunities Xikun Zhang Dongjin Song Dacheng Tao CLL 26 7 0 18 Feb 2024
LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality Instruction Tuning Dataset Botao Yu Frazier N. Baker Ziqi Chen Xia Ning Huan Sun LM&MA 50 40 0 14 Feb 2024
Homomorphism Counts for Graph Neural Networks: All About That Basis Emily Jin Michael M. Bronstein .Ismail .Ilkan Ceylan Matthias Lanzinger 26 11 0 13 Feb 2024
UGMAE: A Unified Framework for Graph Masked Autoencoders Yijun Tian Chuxu Zhang Ziyi Kou Zheyuan Liu Xiangliang Zhang Nitesh V. Chawla 24 1 0 12 Feb 2024
Impact of Domain Knowledge and Multi-Modality on Intelligent Molecular Property Prediction: A Systematic Survey Taojie Kuang Pengfei Liu Zhixiang Ren AI4CE 50 1 0 11 Feb 2024
GSINA: Improving Subgraph Extraction for Graph Invariant Learning via Graph Sinkhorn Attention Fangyu Ding Haiyang Wang Zhixuan Chu Tianming Li Zhaoping Hu Junchi Yan AI4CE 19 1 0 11 Feb 2024
Triplet Interaction Improves Graph Transformers: Accurate Molecular Graph Learning with Triplet Graph Transformers Md Shamim Hussain Mohammed J. Zaki D. Subramanian ViT 36 5 0 07 Feb 2024
On the Completeness of Invariant Geometric Deep Learning Models Zian Li Xiyuan Wang Shijia Kang Muhan Zhang 36 2 0 07 Feb 2024
PreGIP: Watermarking the Pretraining of Graph Neural Networks for Deep Intellectual Property Protection Enyan Dai Min Lin Suhang Wang 28 2 0 06 Feb 2024
Bayesian Uncertainty for Gradient Aggregation in Multi-Task Learning Idan Achituve I. Diamant Arnon Netzer Gal Chechik Ethan Fetaya UQCV 32 4 0 06 Feb 2024
Sign Rank Limitations for Inner Product Graph Decoders Su Hyeong Lee Qingqi Zhang Risi Kondor 28 0 0 06 Feb 2024
PowerGraph: A power grid benchmark dataset for graph neural networks Anna Varbella Kenza Amara B. Gjorgiev Mennatallah El-Assady G. Sansavini 23 7 0 05 Feb 2024
A Graph is Worth $K$ Words: Euclideanizing Graph using Pure Transformer Zhangyang Gao Daize Dong Cheng Tan Jun-Xiong Xia Bozhen Hu Stan Z. Li 46 6 0 04 Feb 2024
Structure-Aware E(3)-Invariant Molecular Conformer Aggregation Networks D. M. Nguyen Nina Lukashina Tai Nguyen An T. Le TrungTin Nguyen Nhat Ho Jan Peters Daniel Sonntag Viktor Zaverkin Mathias Niepert 36 5 0 03 Feb 2024
Graph Multi-Similarity Learning for Molecular Property Prediction Hao Xu Zhengyang Zhou Pengyu Hong 38 1 0 31 Jan 2024
A large dataset curation and benchmark for drug target interaction Alexander M. Golts Vadim Ratner Yoel Shoshan Moshe Raboh Sagi Polaczek Michal Ozery-Flato D. Shats Liam Hazan Sivan Ravid Efrat Hexter 17 2 0 30 Jan 2024
Enhancing Molecular Property Prediction with Auxiliary Learning and Task-Specific Adaptation Vishal Dey Xia Ning AAML AI4CE 29 0 0 29 Jan 2024
Unveiling Molecular Moieties through Hierarchical Grad-CAM Graph Explainability Paolo Sortino Salvatore Contino Ugo Perricone Roberto Pirrone Roberto Pirrone 27 0 0 29 Jan 2024
A Benchmark Dataset for Tornado Detection and Prediction using Full-Resolution Polarimetric Weather Radar Data Mark S. Veillette J. Kurdzo P. M. Stepanian John Y. N. Cho S. Samsi Joseph McDonald 16 0 0 26 Jan 2024
Interpreting Equivariant Representations Andreas Abildtrup Hansen Anna Calissano Aasa Feragen 53 1 0 23 Jan 2024
PlasmoData.jl -- A Julia Framework for Modeling and Analyzing Complex Data as Graphs David L. Cole Victor M. Zavala 14 0 0 21 Jan 2024
MolTailor: Tailoring Chemical Molecular Representation to Specific Tasks via Text Prompts Haoqiang Guo Sendong Zhao Hao Wang Yanrui Du Bing Qin AI4CE 21 8 0 21 Jan 2024
FREED++: Improving RL Agents for Fragment-Based Molecule Generation by Thorough Reproduction Alexander Telepov Artem Tsypin Kuzma Khrabrov Sergey Yakukhnov Pavel Strashnov ... Egor Rumiantsev Daniel Ezhov Manvel Avetisian Olga Popova Artur Kadurin 27 4 0 18 Jan 2024
Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry Zeyu Wang Tianyi Jiang Jinhuan Wang Qi Xuan AI4CE 27 8 0 07 Jan 2024
Can Large Language Models Understand Molecules? Seyedeh Shaghayegh Sadeghi Alan Bui Ali Forooghi Jianguo Lu A. Ngom AI4CE 20 9 0 05 Jan 2024
Molecular Property Prediction Based on Graph Structure Learning Bangyi Zhao Weixia Xu Jihong Guan Shuigeng Zhou 19 7 0 28 Dec 2023
MotifPiece: A Data-Driven Approach for Effective Motif Extraction and Molecular Representation Learning Zhaoning Yu Hongyang Gao 22 1 0 24 Dec 2023
Fine-tuning Graph Neural Networks by Preserving Graph Generative Patterns Yifei Sun Qi Zhu Yang Yang Chunping Wang Tianyu Fan Jiajun Zhu Lei Chen 45 12 0 21 Dec 2023
Pre-training of Molecular GNNs via Conditional Boltzmann Generator Daiki Koge N. Ono Shigehiko Kanaya AI4CE 14 0 0 20 Dec 2023
Learning to Reweight for Graph Neural Network Zhengyu Chen Teng Xiao Kun Kuang Zheqi Lv Min Zhang Jinluan Yang Chengqiang Lu Hongxia Yang Fei Wu OOD 37 1 0 19 Dec 2023
Empowering Dual-Level Graph Self-Supervised Pretraining with Motif Discovery Pengwei Yan Kaisong Song Zhuoren Jiang Yangyang Kang Tianqianjin Lin Changlong Sun Xiaozhong Liu AI4CE 28 2 0 19 Dec 2023
Rethinking Dimensional Rationale in Graph Contrastive Learning from Causal Perspective Qirui Ji Jiangmeng Li Jie Hu Rui Wang Changwen Zheng Fanjiang Xu 25 10 0 16 Dec 2023
Holistic chemical evaluation reveals pitfalls in reaction prediction models Victor Sabanza Gil Andres M Bran Malte Franke Remi Schlama J. Luterbacher Philippe Schwaller ELM 30 1 0 14 Dec 2023
Simplicial Representation Learning with Neural $k$ -Forms Kelly Maggs Celia Hacker Bastian Alexander Rieck AI4CE 30 10 0 13 Dec 2023
SE(3)-Invariant Multiparameter Persistent Homology for Chiral-Sensitive Molecular Property Prediction Andac Demir Francis Prael B. Kiziltan 19 2 0 12 Dec 2023
PaperQA: Retrieval-Augmented Generative Agent for Scientific Research Jakub Lála Odhran O'Donoghue Aleksandar Shtedritski Sam Cox Samuel G. Rodriques Andrew D. White RALM 77 73 0 08 Dec 2023
Large Language Models on Graphs: A Comprehensive Survey Bowen Jin Gang Liu Chi Han Meng Jiang Heng Ji Jiawei Han AI4CE 31 138 0 05 Dec 2023
PerCNet: Periodic Complete Representation for Crystal Graphs Jiao Huang Qianli Xing Jinglong Ji Bo Yang 34 1 0 03 Dec 2023
Removing Biases from Molecular Representations via Information Maximization Chenyu Wang Sharut Gupta Caroline Uhler Tommi Jaakkola 19 4 0 01 Dec 2023
Improving Self-supervised Molecular Representation Learning using Persistent Homology Yuankai Luo Lei Shi Veronika Thost SSL 34 8 0 29 Nov 2023
GlycoNMR: Dataset and benchmarks for NMR chemical shift prediction of carbohydrates with graph neural networks Zizhang Chen R. P. Badman Lachele Foley Robert Woods Pengyu Hong 43 0 0 28 Nov 2023
MultiModal-Learning for Predicting Molecular Properties: A Framework Based on Image and Graph Structures Zhuoyuan Wang Jiacong Mi Shan Lu Jieyue He 24 2 0 28 Nov 2023