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Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

50 / 3,253 papers shown

Title
Thermodynamics-Consistent Graph Neural Networks Jan G. Rittig Alexander Mitsos AI4CE 72 8 0 08 Jul 2024
Ask Questions with Double Hints: Visual Question Generation with Answer-awareness and Region-reference Kai Shen Lingfei Wu Siliang Tang Fangli Xu Bo Long Yueting Zhuang Jian Pei 70 0 0 06 Jul 2024
LMSeg: A deep graph message-passing network for efficient and accurate semantic segmentation of large-scale 3D landscape meshes Zexian Huang K. Khoshelham Gunditj Mirring Traditional Owners Corporation Martin Tomko 3DV 51 1 0 05 Jul 2024
SSP-GNN: Learning to Track via Bilevel Optimization Griffin Golias Masa Nakura-Fan Vitaly Ablavsky VOT 73 0 0 05 Jul 2024
Learning Geometric Invariant Features for Classification of Vector Polygons with Graph Message-passing Neural Network Zexian Huang K. Khoshelham Martin Tomko 102 1 0 05 Jul 2024
Foundations and Frontiers of Graph Learning Theory Yu Huang Min Zhou Menglin Yang Zhen Wang Muhan Zhang Jie Wang Hong Xie Hao Wang Defu Lian Enhong Chen AI4CE GNN 156 2 0 03 Jul 2024
ITEM: Improving Training and Evaluation of Message-Passing based GNNs for top-k recommendation Yannis Karmim Elias Ramzi Raphael Fournier SÑiehotta Nicolas Thome 69 0 0 03 Jul 2024
Contrast then Memorize: Semantic Neighbor Retrieval-Enhanced Inductive Multimodal Knowledge Graph Completion Yu Zhao Ying Zhang Baohang Zhou Xinying Qian Kehui Song Xiangrui Cai 62 2 0 03 Jul 2024
SF-GNN: Self Filter for Message Lossless Propagation in Deep Graph Neural Network Yushan Zhu Wen Zhang Yajing Xu Zhen Yao Yin Hua Huajun Chen 99 0 0 03 Jul 2024
Differential Encoding for Improved Representation Learning over Graphs Haimin Zhang Jiahao Xia Min Xu 91 0 0 03 Jul 2024
On the Robustness of Graph Reduction Against GNN Backdoor Yuxuan Zhu Michael Mandulak Kerui Wu George Slota Yuseok Jeon Ka-Ho Chow Lei Yu AAML 62 1 0 02 Jul 2024
DiGRAF: Diffeomorphic Graph-Adaptive Activation Function Krishna Sri Ipsit Mantri Xinzhi Wang Carola-Bibiane Schönlieb Bruno Ribeiro Beatrice Bevilacqua Moshe Eliasof GNN 94 2 0 02 Jul 2024
Unveiling Global Interactive Patterns across Graphs: Towards Interpretable Graph Neural Networks Yuwen Wang Shunyu Liu Tongya Zheng Kaixuan Chen Mingli Song AI4CE 88 5 0 02 Jul 2024
On the Expressive Power of Sparse Geometric MPNNs Yonatan Sverdlov Nadav Dym 124 4 0 02 Jul 2024
SE(3)-Hyena Operator for Scalable Equivariant Learning Artem Moskalev Mangal Prakash Rui Liao Tommaso Mansi 102 2 0 01 Jul 2024
PointViG: A Lightweight GNN-based Model for Efficient Point Cloud Analysis Qiang Zheng Yafei Qi Chen Wang Chao Zhang Jian Sun 3DPC 96 2 0 01 Jul 2024
Revisiting Random Walks for Learning on Graphs Jinwoo Kim Olga Zaghen Ayhan Suleymanzade Youngmin Ryou Seunghoon Hong 178 1 0 01 Jul 2024
BADM: Batch ADMM for Deep Learning Ouya Wang Shenglong Zhou Geoffrey Ye Li ODL 140 1 0 30 Jun 2024
TrialBench: Multi-Modal Artificial Intelligence-Ready Clinical Trial Datasets Jintai Chen Yaojun Hu Mingchen Cai Yingzhou Lu Yue Wang ... Yuqiang Li Lucas Glass Tianfan Fu Marinka Zitnik Tianfan Fu 131 0 0 30 Jun 2024
Learning System Dynamics without Forgetting Xikun Zhang Dongjin Song Yushan Jiang Yixin Chen Dacheng Tao AI4CE 147 2 0 30 Jun 2024
Graph Neural Networks Gone Hogwild Olga Solodova Nick Richardson Deniz Oktay Ryan P. Adams AI4CE GNN 142 1 0 29 Jun 2024
ModeConv: A Novel Convolution for Distinguishing Anomalous and Normal Structural Behavior Melanie Schaller Daniel Schlor Andreas Hotho 63 3 0 28 Jun 2024
Leveraging Contrastive Learning for Enhanced Node Representations in Tokenized Graph Transformers Jinsong Chen Hanpeng Liu John E. Hopcroft Kun He 108 6 0 27 Jun 2024
NTFormer: A Composite Node Tokenized Graph Transformer for Node Classification Jinsong Chen Siyu Jiang Kun He 110 2 0 27 Jun 2024
What Is Missing In Homophily? Disentangling Graph Homophily For Graph Neural Networks Yilun Zheng Sitao Luan Lihui Chen 117 6 0 27 Jun 2024
MissionGNN: Hierarchical Multimodal GNN-based Weakly Supervised Video Anomaly Recognition with Mission-Specific Knowledge Graph Generation Sanggeon Yun Ryozo Masukawa Minhyoung Na Mohsen Imani 129 8 0 27 Jun 2024
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets Piotr Gaiñski Michał Koziarski Krzysztof Maziarz Marwin H. S. Segler Jacek Tabor Marek Śmieja 138 4 0 26 Jun 2024
Kolmogorov-Arnold Graph Neural Networks Gianluca De Carlo Andrea Mastropietro Aris Anagnostopoulos 105 28 0 26 Jun 2024
KAGNNs: Kolmogorov-Arnold Networks meet Graph Learning Roman Bresson Giannis Nikolentzos G. Panagopoulos Michail Chatzianastasis Jun Pang Michalis Vazirgiannis 181 52 0 26 Jun 2024
GeoMFormer: A General Architecture for Geometric Molecular Representation Learning Tianlang Chen Shengjie Luo Di He Shuxin Zheng Tie-Yan Liu Liwei Wang AI4CE 89 6 0 24 Jun 2024
Link Prediction with Untrained Message Passing Layers Lisi Qarkaxhija Anatol E. Wegner Ingo Scholtes 86 0 0 24 Jun 2024
Database-Augmented Query Representation for Information Retrieval Soyeong Jeong Jinheon Baek Sukmin Cho Sung Ju Hwang Jong C. Park 82 2 0 23 Jun 2024
Graph Edge Representation via Tensor Product Graph Convolutional Representation Bo Jiang Sheng Ge Ziyan Zhang Beibei Wang Jin Tang Bin Luo GNN 98 0 0 21 Jun 2024
Geometric Self-Supervised Pretraining on 3D Protein Structures using Subgraphs Michail Chatzianastasis George Dasoulas Michalis Vazirgiannis SSL 74 0 0 20 Jun 2024
Global Human-guided Counterfactual Explanations for Molecular Properties via Reinforcement Learning Danqing Wang Antonis Antoniades Kha-Dinh Luong Edwin Zhang Mert Kosan Jiachen Li Ambuj Singh William Yang Wang Lei Li AI4CE 77 0 0 19 Jun 2024
Molecule Graph Networks with Many-body Equivariant Interactions Zetian Mao Jiawen Li Chen Liang Diptesh Das Masato Sumita Koji Tsuda Kelin Xia Koji Tsuda 125 1 0 19 Jun 2024
Transferable Watermarking to Self-supervised Pre-trained Graph Encoders by Trigger Embeddings Xiangyu Zhao Hanzhou Wu Xinpeng Zhang 63 1 0 19 Jun 2024
Efficient Sharpness-Aware Minimization for Molecular Graph Transformer Models Yili Wang Kaixiong Zhou Ninghao Liu Ying Wang Xin Wang 72 10 0 19 Jun 2024
A Unified Framework for Combinatorial Optimization Based on Graph Neural Networks Yaochu Jin Xueming Yan Shiqing Liu Xiangyu Wang 128 3 0 19 Jun 2024
Demystifying Higher-Order Graph Neural Networks Maciej Besta Florian Scheidl Lukas Gianinazzi S. Klaiman Jürgen Müller Torsten Hoefler 101 3 0 18 Jun 2024
MolecularGPT: Open Large Language Model (LLM) for Few-Shot Molecular Property Prediction Yuyan Liu Sirui Ding Sheng Zhou Wenqi Fan Qiaoyu Tan 85 11 0 18 Jun 2024
Scalable Expressiveness through Preprocessed Graph Perturbations Danial Saber Amirali Salehi-Abari 78 1 0 17 Jun 2024
SEFraud: Graph-based Self-Explainable Fraud Detection via Interpretative Mask Learning Kaidi Li Tianmeng Yang Min Zhou Jiahao Meng Shendi Wang ... Hu Song Lujia Pan Fan Yu Zhenli Sheng Yunhai Tong AAML 86 5 0 17 Jun 2024
Global-Local Graph Neural Networks for Node-Classification Moshe Eliasof Eran Treister 151 3 0 16 Jun 2024
Scale Equivariant Graph Metanetworks Ioannis Kalogeropoulos Giorgos Bouritsas Yannis Panagakis 125 11 0 15 Jun 2024
HiFGL: A Hierarchical Framework for Cross-silo Cross-device Federated Graph Learning Zhuoning Guo Duanyi Yao Qiang Yang Hao Liu FedML 87 4 0 15 Jun 2024
Geodesic Distance Between Graphs: A Spectral Metric for Assessing the Stability of Graph Neural Networks S. S. Shuvo Ali Aghdaei Zhuo Feng 89 0 0 15 Jun 2024
A Unified Graph Selective Prompt Learning for Graph Neural Networks Bo Jiang Hao Wu Ziyan Zhang Beibei Wang Jin Tang 72 1 0 15 Jun 2024
Multi-source Unsupervised Domain Adaptation on Graphs with Transferability Modeling Tianxiang Zhao Dongsheng Luo Xiang Zhang Suhang Wang 61 3 0 14 Jun 2024
Rule Based Learning with Dynamic (Graph) Neural Networks Florian Seiffarth 86 1 0 14 Jun 2024