MoleculeNet: A Benchmark for Molecular Machine Learning

2 March 2017

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

50 / 802 papers shown

Title
Chemistry3D: Robotic Interaction Benchmark for Chemistry Experiments Shoujie Li Yan Huang Changqing Guo Tong Wu Jiawei Zhang Linrui Zhang Wenbo Ding 36 1 0 12 Jun 2024
Cometh: A continuous-time discrete-state graph diffusion model Antoine Siraudin Fragkiskos D. Malliaros Christopher Morris 41 3 0 10 Jun 2024
MolX: Enhancing Large Language Models for Molecular Learning with A Multi-Modal Extension Khiem Le Zhichun Guo Kaiwen Dong Xiaobao Huang B. Nan Roshni G. Iyer Xiangliang Zhang Olaf Wiest Wei Wang Nitesh V. Chawla 41 8 0 10 Jun 2024
What Can We Learn from State Space Models for Machine Learning on Graphs? Yinan Huang Siqi Miao Pan Li 44 7 0 09 Jun 2024
Enhancing Size Generalization in Graph Neural Networks through Disentangled Representation Learning Zheng Huang Qihui Yang Dawei Zhou Yujun Yan AI4CE 33 3 0 07 Jun 2024
Using GNN property predictors as molecule generators Felix Therrien Edward H. Sargent Oleksandr Voznyy 45 1 0 05 Jun 2024
E(n) Equivariant Message Passing Cellular Networks Veljko Kovač Erik J. Bekkers Pietro Lio' Floor Eijkelboom 39 1 0 05 Jun 2024
In-Context Learning of Physical Properties: Few-Shot Adaptation to Out-of-Distribution Molecular Graphs Grzegorz Kaszuba Amirhossein D. Naghdi Dario Massa Stefanos Papanikolaou Andrzej Jaszkiewicz Piotr Sankowski AI4CE OODD 42 0 0 03 Jun 2024
LLM and GNN are Complementary: Distilling LLM for Multimodal Graph Learning Junjie Xu Zongyu Wu Min Lin Xiang Zhang Suhang Wang 30 11 0 03 Jun 2024
Scaffold Splits Overestimate Virtual Screening Performance Qianrong Guo Saiveth Hernández-Hernández Pedro J. Ballester 39 6 0 02 Jun 2024
Dual-perspective Cross Contrastive Learning in Graph Transformers Zelin Yao Chuang Liu Xueqi Ma Mukun Chen Jia Wu Xiantao Cai Bo Du Wenbin Hu 43 0 0 01 Jun 2024
Predicting solvation free energies with an implicit solvent machine learning potential Sebastien Röcken A. F. Burnet Julija Zavadlav AI4Cl AI4CE 74 3 0 31 May 2024
Adapting Differential Molecular Representation with Hierarchical Prompts for Multi-label Property Prediction Linjia Kang Songhua Zhou Shuyan Fang Shichao Liu Wen Zhang AI4CE 52 3 0 29 May 2024
GlycanML: A Multi-Task and Multi-Structure Benchmark for Glycan Machine Learning Minghao Xu Yunteng Geng Yihang Zhang Ling Yang Jian Tang Wentao Zhang 40 2 0 25 May 2024
Quantifying the Gain in Weak-to-Strong Generalization Moses Charikar Chirag Pabbaraju Kirankumar Shiragur ELM 34 17 0 24 May 2024
GLaD: Synergizing Molecular Graphs and Language Descriptors for Enhanced Power Conversion Efficiency Prediction in Organic Photovoltaic Devices Thao Nguyen Tiara Torres-Flores Changhyun Hwang Carl N. Edwards Ying Diao Heng Ji 32 0 0 23 May 2024
Hi-GMAE: Hierarchical Graph Masked Autoencoders Chuang Liu Zelin Yao Yibing Zhan Xueqi Ma Dapeng Tao Jia Wu Wenbin Hu Shirui Pan Bo Du AI4CE 47 0 0 17 May 2024
UniCorn: A Unified Contrastive Learning Approach for Multi-view Molecular Representation Learning Shikun Feng Yuyan Ni Minghao Li Yanwen Huang Zhiming Ma Wei-Ying Ma Yanyan Lan SSL 49 7 0 15 May 2024
Could Chemical LLMs benefit from Message Passing Jiaqing Xie Ziheng Chi 38 0 0 14 May 2024
SubGDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning Jiying Zhang Zijing Liu Yu Wang Yu Li DiffM 45 1 0 09 May 2024
Molecular Identification via Molecular Fingerprint extraction from Atomic Force Microscopy images Manuel González Lastre Pablo Pou Miguel Wiche Daniel Ebeling A. Schirmeisen Rubén Pérez 20 1 0 07 May 2024
DrugLLM: Open Large Language Model for Few-shot Molecule Generation Xianggen Liu Yan Guo Haoran Li Jin Liu Shudong Huang Bowen Ke Jiancheng Lv 26 5 0 07 May 2024
AnchorGT: Efficient and Flexible Attention Architecture for Scalable Graph Transformers Wenhao Zhu Guojie Song Liangji Wang Shaoguo Liu 42 0 0 06 May 2024
Data-Efficient Molecular Generation with Hierarchical Textual Inversion Seojin Kim Jaehyun Nam Sihyun Yu Younghoon Shin Jinwoo Shin 40 2 0 05 May 2024
Graph as Point Set Xiyuan Wang Pan Li Muhan Zhang GNN 3DPC PINN 44 4 0 05 May 2024
Contrastive Dual-Interaction Graph Neural Network for Molecular Property Prediction Zexing Zhao Guangsi Shi Xiaopeng Wu Ruohua Ren Xiaojun Gao Fuyi Li 26 1 0 04 May 2024
Community-Invariant Graph Contrastive Learning Shiyin Tan Dongyuan Li Renhe Jiang Ying Zhang Manabu Okumura OOD 52 4 0 02 May 2024
ApisTox: a new benchmark dataset for the classification of small molecules toxicity on honey bees Jakub Adamczyk Jakub Poziemski Pawe l Siedlecki 17 2 0 24 Apr 2024
Where to Mask: Structure-Guided Masking for Graph Masked Autoencoders Chuang Liu Yuyao Wang Yibing Zhan Xueqi Ma Dapeng Tao Jia Wu Wenbin Hu 51 4 0 24 Apr 2024
A Survey of Large Language Models on Generative Graph Analytics: Query, Learning, and Applications Wenbo Shang Xin Huang 27 9 0 23 Apr 2024
On the Scalability of GNNs for Molecular Graphs Maciej Sypetkowski Frederik Wenkel Farimah Poursafaei Nia Dickson Karush Suri Philip Fradkin Dominique Beaini GNN AI4CE 39 12 0 17 Apr 2024
Multi-objective generative AI for designing novel brain-targeting small molecules Ayush Noori Inaki Arango William E. Byrd Nada Amin 24 0 0 16 Apr 2024
FraGNNet: A Deep Probabilistic Model for Mass Spectrum Prediction A. Young Fei Wang D. Wishart Bo Wang Hannes L. Röst Russell Greiner 50 3 0 02 Apr 2024
Generalizable, Fast, and Accurate DeepQSPR with fastprop Jackson Burns William Green 38 0 0 02 Apr 2024
Are large language models superhuman chemists? Adrian Mirza Nawaf Alampara Sreekanth Kunchapu Benedict Emoekabu Aswanth Krishnan ... Leanne M. Stafast Dinga Wonanke Michael Pieler P. Schwaller K. Jablonka ELM AI4MH LRM LM&MA 31 5 0 01 Apr 2024
Diffusion-Driven Domain Adaptation for Generating 3D Molecules Haokai Hong Wanyu Lin Kay Chen Tan DiffM 37 2 0 01 Apr 2024
Harnessing the Power of Large Language Model for Uncertainty Aware Graph Processing Zhenyu Qian Yiming Qian Yuting Song Fei Gao Hai Jin Chen Yu Xia Xie 43 0 0 31 Mar 2024
Weisfeiler and Leman Go Loopy: A New Hierarchy for Graph Representational Learning Raffaele Paolino Sohir Maskey Pascal Welke Gitta Kutyniok 33 2 0 20 Mar 2024
How scanning probe microscopy can be supported by Artificial Intelligence and quantum computing A. Pręgowska Agata Roszkiewicz Magdalena Osial M. Giersig 33 4 0 20 Mar 2024
A Differential Geometric View and Explainability of GNN on Evolving Graphs Yazheng Liu Xi Zhang Sihong Xie 21 3 0 11 Mar 2024
Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints Markus Dablander Thierry Hanser R. Lambiotte Garrett M. Morris 37 1 0 10 Mar 2024
Benchmarking Large Language Models for Molecule Prediction Tasks Zhiqiang Zhong Kuangyu Zhou Davide Mottin 35 8 0 08 Mar 2024
Bridging Text and Molecule: A Survey on Multimodal Frameworks for Molecule Yi Xiao Xiangxin Zhou Qiang Liu Liang Wang AI4CE 32 3 0 07 Mar 2024
Large Language Models are In-Context Molecule Learners Jiatong Li Wei Liu Zhihao Ding Wenqi Fan Yuqiang Li Qing Li 40 5 0 07 Mar 2024
ESM All-Atom: Multi-scale Protein Language Model for Unified Molecular Modeling Kangjie Zheng Siyu Long Tianyu Lu Junwei Yang Xinyu Dai Ming Zhang Zaiqing Nie Wei-Ying Ma Hao Zhou 41 5 0 05 Mar 2024
Leveraging Biomolecule and Natural Language through Multi-Modal Learning: A Survey Qizhi Pei Lijun Wu Kaiyuan Gao Jinhua Zhu Yue Wang Zun Wang Tao Qin Rui Yan AI4CE 54 19 0 03 Mar 2024
Decoupling Weighing and Selecting for Integrating Multiple Graph Pre-training Tasks Tianyu Fan Lirong Wu Yufei Huang Haitao Lin Cheng Tan Zhangyang Gao Stan Z. Li 40 3 0 03 Mar 2024
GraphRCG: Self-Conditioned Graph Generation Song Wang Zhen Tan Xinyu Zhao Tianlong Chen Huan Liu Wenlin Yao 50 0 0 02 Mar 2024
A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications Jiaqi Han Jiacheng Cen Liming Wu Zongzhao Li Xiangzhe Kong ... Zhewei Wei Deli Zhao Yu Rong Wenbing Huang Wenbing Huang AI4CE 34 20 0 01 Mar 2024
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