Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

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Title
PF-GNN: Differentiable particle filtering based approximation of universal graph representations Mohammed Haroon Dupty Yanfei Dong W. Lee 28 13 0 31 Jan 2024
Graph Multi-Similarity Learning for Molecular Property Prediction Hao Xu Zhengyang Zhou Pengyu Hong 38 1 0 31 Jan 2024
Graph Contrastive Learning with Cohesive Subgraph Awareness Yucheng Wu Leye Wang Xiao Han Han-Jia Ye 31 3 0 31 Jan 2024
Energy-conserving equivariant GNN for elasticity of lattice architected metamaterials I. Grega Ilyes Batatia Gábor Csányi Sri Karlapati Vikram S. Deshpande 30 3 0 30 Jan 2024
Unsupervised Discovery of Steerable Factors When Graph Deep Generative Models Are Entangled Shengchao Liu Chengpeng Wang Jiarui Lu Weili Nie Hanchen Wang Zhuoxinran Li Bolei Zhou Jian Tang 43 3 0 29 Jan 2024
GPS: Graph Contrastive Learning via Multi-scale Augmented Views from Adversarial Pooling Wei Ju Yiyang Gu Zhengyan Mao Ziyue Qiao Yifang Qin Xiao Luo Hui Xiong Ming Zhang SSL 47 8 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
Diffusion-based Graph Generative Methods Hongyang Chen Can Xu Lingyu Zheng Qiang Zhang Xuemin Lin DiffM MedIm 53 0 0 28 Jan 2024
FedGT: Federated Node Classification with Scalable Graph Transformer Zaixin Zhang Qingyong Hu Yang Yu Weibo Gao Qi Liu FedML 46 2 0 26 Jan 2024
Design Your Own Universe: A Physics-Informed Agnostic Method for Enhancing Graph Neural Networks Dai Shi Andi Han Lequan Lin Yi Guo Zhiyong Wang Junbin Gao 29 8 0 26 Jan 2024
A Survey of Deep Learning and Foundation Models for Time Series Forecasting John A. Miller Mohammed Aldosari Farah Saeed Nasid Habib Barna Subas Rana I. Arpinar Ninghao Liu AI4TS AI4CE 45 20 0 25 Jan 2024
Topology-aware Embedding Memory for Continual Learning on Expanding Networks Xikun Zhang Dongjin Song Yixin Chen Dacheng Tao 39 3 0 24 Jan 2024
MolTailor: Tailoring Chemical Molecular Representation to Specific Tasks via Text Prompts Haoqiang Guo Sendong Zhao Hao Wang Yanrui Du Bing Qin AI4CE 27 8 0 21 Jan 2024
Enhancing selectivity using Wasserstein distance based reweighing Pratik Worah OOD 56 0 0 21 Jan 2024
Equivariant Graph Neural Operator for Modeling 3D Dynamics Minkai Xu Jiaqi Han Aaron Lou Jean Kossaifi Arvind Ramanathan Kamyar Azizzadenesheli J. Leskovec Stefano Ermon A. Anandkumar AI4CE 45 17 0 19 Jan 2024
Towards Principled Graph Transformers Luis Muller Daniel Kusuma Blai Bonet Christopher Morris 35 3 0 18 Jan 2024
BENO: Boundary-embedded Neural Operators for Elliptic PDEs Haixin Wang Jiaxin Li Anubhav Dwivedi Kentaro Hara Tailin Wu 37 7 0 17 Jan 2024
A First-Order Multi-Gradient Algorithm for Multi-Objective Bi-Level Optimization Feiyang Ye Baijiong Lin Xiao-Qun Cao Yu Zhang Ivor Tsang 55 6 0 17 Jan 2024
GNN-LoFI: a Novel Graph Neural Network through Localized Feature-based Histogram Intersection Alessandro Bicciato Luca Cosmo G. Minello Luca Rossi A. Torsello 34 2 0 17 Jan 2024
Understanding Heterophily for Graph Neural Networks Junfu Wang Yuanfang Guo Liang Yang Yun-an Wang 39 12 0 17 Jan 2024
Rethinking Spectral Graph Neural Networks with Spatially Adaptive Filtering Jingwei Guo Kaizhu Huang Xinping Yi Zixian Su Rui Zhang 24 3 0 17 Jan 2024
Peridynamic Neural Operators: A Data-Driven Nonlocal Constitutive Model for Complex Material Responses S. Jafarzadeh Stewart Silling Ning Liu Zhongqiang Zhang Yue Yu AI4CE 39 16 0 11 Jan 2024
Graph Q-Learning for Combinatorial Optimization Victoria M. Dax Jiachen Li Kevin Leahy Mykel J. Kochenderfer AI4CE GNN 30 2 0 11 Jan 2024
Hierarchical Knowledge Distillation on Text Graph for Data-limited Attribute Inference Quan Li Shixiong Jing Lingwei Chen 29 0 0 10 Jan 2024
Unifying Graph Contrastive Learning via Graph Message Augmentation Ziyan Zhang Bo Jiang Jin Tang Bin Luo 22 1 0 08 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
Graph Neural Networks for Surfactant Multi-Property Prediction Christoforos Brozos Jan G. Rittig Sandip Bhattacharya Elie Akanny Christina Kohlmann Alexander Mitsos AI4CE 49 7 0 03 Jan 2024
A quatum inspired neural network for geometric modeling Weitao Du Shengchao Liu Xuecang Zhang AI4CE 40 0 0 03 Jan 2024
Graph Elimination Networks Shuo Wang Ge Cheng Yun Zhang AI4CE GNN 35 0 0 02 Jan 2024
Fairness-Enhancing Vehicle Rebalancing in the Ride-hailing System Xiaotong Guo Hanyong Xu Dingyi Zhuang Yunhan Zheng Jinhua Zhao 28 5 0 29 Dec 2023
Molecular Property Prediction Based on Graph Structure Learning Bangyi Zhao Weixia Xu Jihong Guan Shuigeng Zhou 27 7 0 28 Dec 2023
Learning Scalable Structural Representations for Link Prediction with Bloom Signatures Tianyi Zhang Haoteng Yin Rongzhe Wei Pan Li Anshumali Shrivastava AI4CE 36 1 0 28 Dec 2023
Learning Time-aware Graph Structures for Spatially Correlated Time Series Forecasting Minbo Ma Jilin Hu Christian S. Jensen Fei Teng Peng Han Zhiqiang Xu Tian-Jie Li AI4TS 52 3 0 27 Dec 2023
Adaptive Message Passing: A General Framework to Mitigate Oversmoothing, Oversquashing, and Underreaching Federico Errica Henrik Christiansen Viktor Zaverkin Takashi Maruyama Mathias Niepert Francesco Alesiani 62 8 0 27 Dec 2023
SymmPI: Predictive Inference for Data with Group Symmetries Yan Sun Mengxin Yu 36 2 0 26 Dec 2023
Olfactory Label Prediction on Aroma-Chemical Pairs Laura Sisson Aryan Amit Barsainyan Mrityunjay Sharma Ritesh Kumar 19 0 0 26 Dec 2023
DTIAM: A unified framework for predicting drug-target interactions, binding affinities and activation/inhibition mechanisms Zhangli Lu Chuqi Lei Kaili Wang Libo Qin Jing Tang Min Li 24 1 0 23 Dec 2023
Hybrid-Task Meta-Learning: A Graph Neural Network Approach for Scalable and Transferable Bandwidth Allocation Xin Hao Changyang She Phee Lep Yeoh Yuhong Liu Branka Vucetic Yonghui Li 35 0 0 23 Dec 2023
Large Scale Training of Graph Neural Networks for Optimal Markov-Chain Partitioning Using the Kemeny Constant S. Martino João Morado Chenghao Li Zhenghao Lu E. Rosta GNN 14 1 0 22 Dec 2023
A Mathematical Guide to Operator Learning Nicolas Boullé Alex Townsend 39 39 0 22 Dec 2023
Diffusion-Driven Generative Framework for Molecular Conformation Prediction Bobin Yang Jie Deng Zhenghan Chen Ruoxue Wu DiffM 36 0 0 22 Dec 2023
Molecular Hypergraph Neural Networks Junwu Chen Philippe Schwaller GNN 47 10 0 20 Dec 2023
Pre-training of Molecular GNNs via Conditional Boltzmann Generator Daiki Koge N. Ono Shigehiko Kanaya AI4CE 16 0 0 20 Dec 2023
NodeMixup: Tackling Under-Reaching for Graph Neural Networks Weigang Lu Ziyu Guan Wei Zhao Yaming Yang Long Jin 39 13 0 20 Dec 2023
Trust, But Verify: A Survey of Randomized Smoothing Techniques Anupriya Kumari Devansh Bhardwaj Sukrit Jindal Sarthak Gupta AAML 49 3 0 19 Dec 2023
When Graph Neural Network Meets Causality: Opportunities, Methodologies and An Outlook Wenzhao Jiang Hao Liu Hui Xiong CML AI4CE 54 2 0 19 Dec 2023
Topo-MLP : A Simplicial Network Without Message Passing Karthikeyan N. Ramamurthy Aldo Guzmán-Sáenz Mustafa Hajij 62 8 0 19 Dec 2023
Learning Domain-Independent Heuristics for Grounded and Lifted Planning Dillon Z. Chen Sylvie Thiébaux Felipe W. Trevizan AI4CE 34 16 0 18 Dec 2023
Graph Transformers for Large Graphs Vijay Prakash Dwivedi Yozen Liu Anh Tuan Luu Xavier Bresson Neil Shah Tong Zhao GNN 34 8 0 18 Dec 2023
Model Stealing Attack against Graph Classification with Authenticity, Uncertainty and Diversity Zhihao Zhu Chenwang Wu Rui Fan Yi Yang Defu Lian Enhong Chen AAML 33 0 0 18 Dec 2023