MoleculeNet: A Benchmark for Molecular Machine Learning

2 March 2017

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

50 / 803 papers shown

Title
InstructMol: Multi-Modal Integration for Building a Versatile and Reliable Molecular Assistant in Drug Discovery He Cao Zijing Liu Xingyu Lu Yuan Yao Yu Li 30 58 0 27 Nov 2023
Exploring Causal Learning through Graph Neural Networks: An In-depth Review Simi Job Xiaohui Tao Taotao Cai Haoran Xie Lin Li Jianming Yong Qing Li CML AI4CE 38 5 0 25 Nov 2023
Example-Based Explanations of Random Forest Predictions Henrik Boström FAtt 15 1 0 24 Nov 2023
nach0: Multimodal Natural and Chemical Languages Foundation Model M. Livne Z. Miftahutdinov E. Tutubalina Maksim Kuznetsov Daniil Polykovskiy ... Aastha Jhunjhunwala Anthony Costa Alex Aliper Alán Aspuru-Guzik Alex Zhavoronkov AI4CE 27 12 0 21 Nov 2023
A Survey of Graph Meets Large Language Model: Progress and Future Directions Yuhan Li Zhixun Li Peisong Wang Jia Li Xiangguo Sun Hongtao Cheng Jeffrey Xu Yu 40 56 0 21 Nov 2023
Multiparameter Persistent Homology for Molecular Property Prediction Andac Demir B. Kiziltan 27 1 0 17 Nov 2023
Advancing Drug Discovery with Enhanced Chemical Understanding via Asymmetric Contrastive Multimodal Learning Hao Xu Yifei Wang Yunrui Li Pengyu Hong Pengyu Hong 33 3 0 11 Nov 2023
Identifying Semantic Component for Robust Molecular Property Prediction Zijian Li Zunhong Xu Ruichu Cai Zhenhui Yang Yuguang Yan Zhifeng Hao Guan-Hong Chen Kun Zhang 23 9 0 08 Nov 2023
Sparse Training of Discrete Diffusion Models for Graph Generation Yiming Qin Clément Vignac Pascal Frossard 27 12 0 03 Nov 2023
Attacking Graph Neural Networks with Bit Flips: Weisfeiler and Lehman Go Indifferent Lorenz Kummer Samir Moustafa Nils N. Kriege Wilfried N. Gansterer GNN AAML 30 0 0 02 Nov 2023
Better with Less: A Data-Active Perspective on Pre-Training Graph Neural Networks Jiarong Xu Renhong Huang Xin Jiang Yuxuan Cao Carl Yang Chunping Wang Yang Yang AI4CE 36 14 0 02 Nov 2023
A Review and Roadmap of Deep Causal Model from Different Causal Structures and Representations Hang Chen Keqing Du Chenguang Li Xinyu Yang 49 2 0 02 Nov 2023
Graph Neural Networks for Road Safety Modeling: Datasets and Evaluations for Accident Analysis Abhinav Nippani Dongyue Li Haotian Ju Haris N. Koutsopoulos Hongyang R. Zhang GNN 49 6 0 31 Oct 2023
D4Explainer: In-Distribution GNN Explanations via Discrete Denoising Diffusion Jialin Chen Shirley Wu Abhijit Gupta Rex Ying DiffM 42 5 0 30 Oct 2023
Datasets and Benchmarks for Nanophotonic Structure and Parametric Design Simulations Jungtaek Kim Mingxuan Li Oliver Hinder Paul W. Leu 24 1 0 29 Oct 2023
Improving Compositional Generalization Using Iterated Learning and Simplicial Embeddings Yi Ren Samuel Lavoie Mikhail Galkin Danica J. Sutherland Aaron Courville 41 15 0 28 Oct 2023
Unsupervised Learning of Molecular Embeddings for Enhanced Clustering and Emergent Properties for Chemical Compounds Jaiveer Gill Ratul Chakraborty Reetham Gubba Amy Liu Shrey Jain Chirag Iyer Obaid Khwaja Saurav Kumar 12 0 0 25 Oct 2023
From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction Nima Shoghi Adeesh Kolluru John R. Kitchin Zachary W. Ulissi C. L. Zitnick Brandon M. Wood AI4CE 24 32 0 25 Oct 2023
Discriminator Guidance for Autoregressive Diffusion Models Filip Ekstrom Kelvinius Fredrik Lindsten DiffM 19 5 0 24 Oct 2023
Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules Zhiyuan Liu Yaorui Shi An Zhang Enzhi Zhang Kenji Kawaguchi Xiang Wang Tat-Seng Chua AI4CE 39 36 0 23 Oct 2023
UniMAP: Universal SMILES-Graph Representation Learning Shikun Feng Lixin Yang Wei-Ying Ma Yanyan Lan OffRL 19 6 0 22 Oct 2023
Learning Invariant Molecular Representation in Latent Discrete Space Zhuang Xiang Qiang Zhang Keyan Ding Yatao Bian Xiao Wang Jingsong Lv Hongyang Chen Huajun Chen OOD 26 16 0 22 Oct 2023
Improving Molecular Properties Prediction Through Latent Space Fusion Eduardo Soares Akihiro Kishimoto E. V. Brazil Seiji Takeda Hiroshi Kajino Renato F. G. Cerqueira BDL AI4CE 18 2 0 20 Oct 2023
Compositional Deep Probabilistic Models of DNA Encoded Libraries Benson Chen Mohammad M. Sultan Theofanis Karaletsos 11 3 0 20 Oct 2023
MolCA: Molecular Graph-Language Modeling with Cross-Modal Projector and Uni-Modal Adapter Zhiyuan Liu Sihang Li Yancheng Luo Hao Fei Yixin Cao Kenji Kawaguchi Xiang Wang Tat-Seng Chua 30 81 0 19 Oct 2023
BioPlanner: Automatic Evaluation of LLMs on Protocol Planning in Biology Odhran O'Donoghue Aleksandar Shtedritski John Ginger Ralph Abboud Ali E. Ghareeb Justin Booth Samuel G. Rodriques 22 17 0 16 Oct 2023
SGOOD: Substructure-enhanced Graph-Level Out-of-Distribution Detection Zhihao Ding Jieming Shi Shiqi Shen Xuequn Shang Jiannong Cao Zhipeng Wang Zhi Gong OODD OOD 37 4 0 16 Oct 2023
In-Context Learning for Few-Shot Molecular Property Prediction Christopher Fifty J. Leskovec Sebastian Thrun 36 5 0 13 Oct 2023
Large Language Models for Scientific Synthesis, Inference and Explanation Yizhen Zheng Huan Yee Koh Jiaxin Ju A. T. Nguyen Lauren T. May Geoffrey I. Webb Shirui Pan ELM 54 32 0 12 Oct 2023
BioT5: Enriching Cross-modal Integration in Biology with Chemical Knowledge and Natural Language Associations Qizhi Pei Wei Zhang Jinhua Zhu Kehan Wu Kaiyuan Gao Lijun Wu Yingce Xia Rui Yan 36 61 0 11 Oct 2023
ADMEOOD: Out-of-Distribution Benchmark for Drug Property Prediction Shuoying Wei Xinlong Wen Lida Zhu Songquan Li Rongbo Zhu OOD 22 1 0 11 Oct 2023
Lo-Hi: Practical ML Drug Discovery Benchmark Simon Steshin VLM 15 7 0 10 Oct 2023
Transformers and Large Language Models for Chemistry and Drug Discovery Andres M Bran Philippe Schwaller LM&MA MedIm AI4CE 38 14 0 09 Oct 2023
Beyond Text: A Deep Dive into Large Language Models' Ability on Understanding Graph Data Yuntong Hu Zhengwu Zhang Liang Zhao GNN 34 23 0 07 Oct 2023
Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets Dominique Beaini Shenyang Huang Joao Alex Cunha Zhiyi Li Gabriela Moisescu-Pareja ... Thérence Bois Andrew Fitzgibbon Bla.zej Banaszewski Chad Martin Dominic Masters AI4CE 30 19 0 06 Oct 2023
Certifiably Robust Graph Contrastive Learning Min Lin Teng Xiao Enyan Dai Xiang Zhang Suhang Wang AAML 24 6 0 05 Oct 2023
Fragment-based Pretraining and Finetuning on Molecular Graphs Kha-Dinh Luong Ambuj Singh AI4CE 30 12 0 05 Oct 2023
Non-Smooth Weakly-Convex Finite-sum Coupled Compositional Optimization Quanqi Hu Dixian Zhu Tianbao Yang 38 8 0 05 Oct 2023
Transformers are efficient hierarchical chemical graph learners Zihan Pengmei Zimu Li Chih-chan Tien Risi Kondor Aaron R Dinner GNN 23 1 0 02 Oct 2023
PACIA: Parameter-Efficient Adapter for Few-Shot Molecular Property Prediction Shiguang Wu Yaqing Wang Quanming Yao 27 4 0 01 Oct 2023
One for All: Towards Training One Graph Model for All Classification Tasks Hao Liu Jiarui Feng Lecheng Kong Ningyue Liang Dacheng Tao Yixin Chen Muhan Zhang AI4CE 15 111 0 29 Sep 2023
Neural scaling laws for phenotypic drug discovery Drew Linsley John Griffin Jason Parker Brown Adam N Roose Michael Frank Peter Linsley Steven Finkbeiner Jeremy W. Linsley 28 0 0 28 Sep 2023
3D-Mol: A Novel Contrastive Learning Framework for Molecular Property Prediction with 3D Information Taojie Kuang Yiming Ren Zhixiang Ren 27 7 0 28 Sep 2023
Language models in molecular discovery Chaoqi Wang Yibo Jiang Chenghao Yang Han Liu Yuxin Chen 25 7 0 28 Sep 2023
GInX-Eval: Towards In-Distribution Evaluation of Graph Neural Network Explanations Kenza Amara Mennatallah El-Assady Rex Ying 30 6 0 28 Sep 2023
Open Source Infrastructure for Differentiable Density Functional Theory Advika Vidhyadhiraja Arun Pa Thiagarajan Shang Zhu Venkat Viswanathan Bharath Ramsundar 27 0 0 27 Sep 2023
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