MoleculeNet: A Benchmark for Molecular Machine Learning

2 March 2017

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

50 / 807 papers shown

Title
Subgraph Networks Based Contrastive Learning Jinhuan Wang Jiafei Shao Zeyu Wang Shanqing Yu Qi Xuan Xiaoniu Yang 33 1 0 06 Jun 2023
Extending the Design Space of Graph Neural Networks by Rethinking Folklore Weisfeiler-Lehman Jiarui Feng Lecheng Kong Hao Liu Dacheng Tao Fuhai Li Muhan Zhang Yixin Chen 52 9 0 05 Jun 2023
A Survey on Explainability of Graph Neural Networks Jaykumar Kakkad Jaspal Jannu Kartik Sharma Charu C. Aggarwal Sourav Medya 30 24 0 02 Jun 2023
Bi-level Contrastive Learning for Knowledge-Enhanced Molecule Representations Pengcheng Jiang Cao Xiao Tianfan Fu Jimeng Sun 50 3 0 02 Jun 2023
EPIC: Graph Augmentation with Edit Path Interpolation via Learnable Cost Jaeseung Heo Seungbeom Lee Sungsoo Ahn Dongwoo Kim 32 1 0 02 Jun 2023
Joint Learning of Label and Environment Causal Independence for Graph Out-of-Distribution Generalization Shurui Gui Meng Liu Xiner Li Youzhi Luo Shuiwang Ji CML OOD 31 24 0 01 Jun 2023
Group Invariant Global Pooling Kamil Bujel Yonatan Gideoni Chaitanya K. Joshi Pietro Lio 47 0 0 30 May 2023
MAGNet: Motif-Agnostic Generation of Molecules from Shapes Leon Hetzel Johanna Sommer Bastian Alexander Rieck Fabian J. Theis Stephan Günnemann 41 6 0 30 May 2023
PubChemQC B3LYP/6-31G//PM6 dataset: the Electronic Structures of 86 Million Molecules using B3LYP/6-31G calculations Maho Nakata Toshiyuki Maeda 21 28 0 29 May 2023
GIMLET: A Unified Graph-Text Model for Instruction-Based Molecule Zero-Shot Learning Haiteng Zhao Shengchao Liu Chang Ma Hannan Xu Jie Fu Zhihong Deng Lingpeng Kong Qi Liu 31 61 0 28 May 2023
A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining Shengchao Liu Weitao Du Zhiming Ma Hongyu Guo Jian Tang 31 30 0 28 May 2023
What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks Taicheng Guo Kehan Guo B. Nan Zhengwen Liang Zhichun Guo Nitesh Chawla Olaf Wiest Xiangliang Zhang ELM 52 128 0 27 May 2023
Robust Ante-hoc Graph Explainer using Bilevel Optimization Kha-Dinh Luong Mert Kosan A. Silva Ambuj K. Singh 41 6 0 25 May 2023
Size Generalization of Graph Neural Networks on Biological Data: Insights and Practices from the Spectral Perspective Gao Li Danai Koutra Yujun Yan 21 1 0 24 May 2023
On Structural Expressive Power of Graph Transformers Wenhao Zhu Tianyu Wen Guojie Song Liangji Wang Bo Zheng 27 15 0 23 May 2023
Atomic and Subgraph-aware Bilateral Aggregation for Molecular Representation Learning Jiahao Chen Yurou Liu Jiangmeng Li Fuchun Sun Jirong Wen 29 0 0 22 May 2023
Learning Large Graph Property Prediction via Graph Segment Training Kaidi Cao P. Phothilimthana Sami Abu-El-Haija Dustin Zelle Yanqi Zhou Charith Mendis J. Leskovec Bryan Perozzi 23 9 0 21 May 2023
Semi-Supervised Graph Imbalanced Regression Gang Liu Tong Zhao Eric Inae Te Luo Meng Jiang 29 19 0 20 May 2023
MolXPT: Wrapping Molecules with Text for Generative Pre-training Zequn Liu Wei Zhang Yingce Xia Lijun Wu Shufang Xie Tao Qin M. Zhang Tie-Yan Liu 34 67 0 18 May 2023
Predicting Side Effect of Drug Molecules using Recurrent Neural Networks Collin Beaudoin Koustubh Phalak Swaroop Ghosh 48 0 0 17 May 2023
G-Adapter: Towards Structure-Aware Parameter-Efficient Transfer Learning for Graph Transformer Networks Anchun Gui Jinqiang Ye Han Xiao 27 19 0 17 May 2023
SEGA: Structural Entropy Guided Anchor View for Graph Contrastive Learning Junran Wu Xueyuan Chen Bowen Shi Shangzhe Li Ke Xu 22 8 0 08 May 2023
MolKD: Distilling Cross-Modal Knowledge in Chemical Reactions for Molecular Property Prediction Liang Zeng Lanqing Li Jian Li 45 3 0 03 May 2023
3D Molecular Geometry Analysis with 2D Graphs Zhao Xu Yaochen Xie Youzhi Luo Xuan Zhang Xinyi Xu Meng Liu Kaleb Dickerson Cheng Deng Maho Nakata Shuiwang Ji 32 1 0 01 May 2023
Deep Graph Reprogramming Yongcheng Jing Chongbin Yuan Li Ju Yiding Yang Xinchao Wang Dacheng Tao 79 35 0 28 Apr 2023
Molecule-Morphology Contrastive Pretraining for Transferable Molecular Representation Cuong Q. Nguyen Dante A. Pertusi K. Branson AI4CE 21 12 0 27 Apr 2023
Context-enriched molecule representations improve few-shot drug discovery Johannes Schimunek Philipp Seidl Lukas Friedrich Daniel Kuhn F. Rippmann Sepp Hochreiter Günter Klambauer 58 26 0 24 Apr 2023
Censoring chemical data to mitigate dual use risk Quintina Campbell J. Herington Andrew D. White AAML 16 7 0 20 Apr 2023
Towards Unified AI Drug Discovery with Multiple Knowledge Modalities Yi Luo Xing Yi Liu Kai Yang Kui Huang Massimo Hong Jiahuan Zhang Yushuai Wu Zaiqing Nie OffRL 45 4 0 17 Apr 2023
Enhancing Model Learning and Interpretation Using Multiple Molecular Graph Representations for Compound Property and Activity Prediction Apakorn Kengkanna Masahito Ohue AI4CE 33 4 0 13 Apr 2023
GraphGANFed: A Federated Generative Framework for Graph-Structured Molecules Towards Efficient Drug Discovery Daniel Manu Jingjing Yao Wuji Liu Xiang Sun FedML 38 6 0 11 Apr 2023
ChemCrow: Augmenting large-language models with chemistry tools Andres M Bran Sam Cox Oliver Schilter Carlo Baldassari Andrew D. White P. Schwaller LLMAG 39 363 0 11 Apr 2023
SELFormer: Molecular Representation Learning via SELFIES Language Models Atakan Yüksel Erva Ulusoy Atabey Ünlü Tunca Dogan 41 55 0 10 Apr 2023
InstructBio: A Large-scale Semi-supervised Learning Paradigm for Biochemical Problems Fang Wu Huiling Qin Siyuan Li Stan Z. Li Xianyuan Zhan Jinbo Xu 24 5 0 08 Apr 2023
A Survey on Graph Diffusion Models: Generative AI in Science for Molecule, Protein and Material Mengchun Zhang Maryam Qamar Taegoo Kang Yuna Jung Chenshuang Zhang Sung-Ho Bae Chaoning Zhang DiffM MedIm 44 44 0 04 Apr 2023
Development and Evaluation of Conformal Prediction Methods for QSAR Yuting Xu Andy Liaw R. Sheridan V. Svetnik 27 3 0 03 Apr 2023
GNNBuilder: An Automated Framework for Generic Graph Neural Network Accelerator Generation, Simulation, and Optimization Stefan Abi-Karam Cong Hao GNN 36 7 0 29 Mar 2023
When to Pre-Train Graph Neural Networks? From Data Generation Perspective! Yu Cao Jiarong Xu Carl Yang Jiaan Wang Yunchao Zhang Chunping Wang Lei Chen Yang Yang 18 16 0 29 Mar 2023
HD-Bind: Encoding of Molecular Structure with Low Precision, Hyperdimensional Binary Representations Derek Jones Jonathan E. Allen Xiaohua Zhang Behnam Khaleghi Jaeyoung Kang Weihong Xu Niema Moshiri Tajana Rosing 24 3 0 27 Mar 2023
Difficulty in chirality recognition for Transformer architectures learning chemical structures from string Yasuhiro Yoshikai T. Mizuno Shumpei Nemoto Hiroyuki Kusuhara 22 16 0 21 Mar 2023
An Efficient Subgraph GNN with Provable Substructure Counting Power Zuoyu Yan Junru Zhou Liangcai Gao Zhi Tang Muhan Zhang GNN 32 12 0 19 Mar 2023
Data-Centric Learning from Unlabeled Graphs with Diffusion Model Gang Liu Eric Inae Tong Zhao Jiaxin Xu Te Luo Meng Jiang DiffM 31 23 0 17 Mar 2023
Automated patent extraction powers generative modeling in focused chemical spaces Akshay Subramanian Kevin P. Greenman Alexis Gervaix Tzuhsiung Yang Rafael Gómez-Bombarelli 46 6 0 14 Mar 2023
Comparing statistical and machine learning methods for time series forecasting in data-driven logistics -- A simulation study Lena Schmid Moritz Roidl Markus Pauly AI4TS 34 3 0 13 Mar 2023
Molecular Property Prediction by Semantic-invariant Contrastive Learning Ziqiao Zhang Ailin Xie Jihong Guan Shuigeng Zhou 19 5 0 13 Mar 2023
Kernel Regression with Infinite-Width Neural Networks on Millions of Examples Ben Adlam Jaehoon Lee Shreyas Padhy Zachary Nado Jasper Snoek 26 11 0 09 Mar 2023
Probing Graph Representations Mohammad Sadegh Akhondzadeh Vijay Lingam Aleksandar Bojchevski 47 10 0 07 Mar 2023
Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language Philipp Seidl Andreu Vall Sepp Hochreiter Günter Klambauer 68 37 0 06 Mar 2023
Technical report: Graph Neural Networks go Grammatical Jason Piquenot Aldo Moscatelli Maxime Bérar Pierre Héroux R. Raveaux Jean-Yves Ramel Sébastien Adam 33 1 0 02 Mar 2023
Deep Learning Methods for Small Molecule Drug Discovery: A Survey Wenhao Hu Yingying Liu Xuanyu Chen Wenhao Chai Hangyue Chen Hongwei Wang Gaoang Wang 71 10 0 01 Mar 2023