Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

50 / 3,526 papers shown

Title
Robust Generalization of Graph Neural Networks for Carrier Scheduling Daniel F. Perez-Ramirez Carlos Pérez-Penichet N. Tsiftes Dejan Kostić Magnus Boman Thiemo Voigt 20 0 0 11 Jul 2024
Synchronous Diffusion for Unsupervised Smooth Non-Rigid 3D Shape Matching Dongliang Cao Zorah Laehner Florian Bernard DiffM 50 0 0 11 Jul 2024
A review of graph neural network applications in mechanics-related domains Yingxue Zhao Haoran Li Haosu Zhou H. Attar Tobias Pfaff Nan Li AI4CE 37 5 0 10 Jul 2024
Graph Reasoning Networks Markus Zopf Francesco Alesiani GNN NAI AI4CE 43 0 0 08 Jul 2024
Thermodynamics-Consistent Graph Neural Networks Jan G. Rittig Alexander Mitsos AI4CE 24 7 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 35 0 0 06 Jul 2024
Learning Geometric Invariant Features for Classification of Vector Polygons with Graph Message-passing Neural Network Zexian Huang K. Khoshelham Martin Tomko 42 1 0 05 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 38 0 0 05 Jul 2024
SSP-GNN: Learning to Track via Bilevel Optimization Griffin Golias Masa Nakura-Fan Vitaly Ablavsky VOT 35 0 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 55 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 30 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 32 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 Mingyang Chen Huajun Chen 35 0 0 03 Jul 2024
Differential Encoding for Improved Representation Learning over Graphs Haimin Zhang Jiahao Xia Min Xu 45 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 30 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 49 1 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 40 5 0 02 Jul 2024
On the Expressive Power of Sparse Geometric MPNNs Yonatan Sverdlov Nadav Dym 48 1 0 02 Jul 2024
SE(3)-Hyena Operator for Scalable Equivariant Learning Artem Moskalev Mangal Prakash Rui Liao Tommaso Mansi 52 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 32 2 0 01 Jul 2024
Revisiting Random Walks for Learning on Graphs Jinwoo Kim Olga Zaghen Ayhan Suleymanzade Youngmin Ryou Seunghoon Hong 64 0 0 01 Jul 2024
BADM: Batch ADMM for Deep Learning Ouya Wang Shenglong Zhou Geoffrey Ye Li ODL 50 1 0 30 Jun 2024
TrialBench: Multi-Modal Artificial Intelligence-Ready Clinical Trial Datasets Jintai Chen Yaojun Hu Yue Wang Yingzhou Lu Xu Cao ... Jimeng Sun Lucas Glass Kexin Huang Marinka Zitnik Tianfan Fu 52 18 0 30 Jun 2024
Learning System Dynamics without Forgetting Xikun Zhang Dongjin Song Yushan Jiang Yixin Chen Dacheng Tao AI4CE 37 2 0 30 Jun 2024
Graph Neural Networks Gone Hogwild Olga Solodova Nick Richardson Deniz Oktay Ryan P. Adams AI4CE GNN 29 1 0 29 Jun 2024
Knowledge-Aware Parsimony Learning: A Perspective from Relational Graphs Quanming Yao Yongqi Zhang Yaqing Wang Nan Yin James Kwok Qiang Yang 31 0 0 29 Jun 2024
ModeConv: A Novel Convolution for Distinguishing Anomalous and Normal Structural Behavior Melanie Schaller Daniel Schlor Andreas Hotho 23 3 0 28 Jun 2024
Leveraging Contrastive Learning for Enhanced Node Representations in Tokenized Graph Transformers Jinsong Chen Hanpeng Liu J. Hopcroft Kun He 44 1 0 27 Jun 2024
NTFormer: A Composite Node Tokenized Graph Transformer for Node Classification Jinsong Chen Siyu Jiang Kun He 44 1 0 27 Jun 2024
What Is Missing In Homophily? Disentangling Graph Homophily For Graph Neural Networks Yilun Zheng Sitao Luan Lihui Chen 44 4 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 38 6 0 27 Jun 2024
KAGNNs: Kolmogorov-Arnold Networks meet Graph Learning Roman Bresson Giannis Nikolentzos G. Panagopoulos Michail Chatzianastasis Jun Pang Michalis Vazirgiannis 75 43 0 26 Jun 2024
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets Piotr Gaiñski Michał Koziarski Krzysztof Maziarz Marwin H. S. Segler Jacek Tabor Marek Śmieja 52 3 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 38 5 0 24 Jun 2024
Link Prediction with Untrained Message Passing Layers Lisi Qarkaxhija Anatol E. Wegner Ingo Scholtes 41 0 0 24 Jun 2024
Database-Augmented Query Representation for Information Retrieval Soyeong Jeong Jinheon Baek Sukmin Cho Sung Ju Hwang Jong C. Park 42 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 43 0 0 21 Jun 2024
Geometric Self-Supervised Pretraining on 3D Protein Structures using Subgraphs Michail Chatzianastasis George Dasoulas Michalis Vazirgiannis SSL 24 0 0 20 Jun 2024
Behavior-Inspired Neural Networks for Relational Inference Yulong Yang Bowen Feng Keqin Wang Naomi Ehrich Leonard Adji Bousso Dieng Christine Allen-Blanchette 45 1 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 42 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 35 1 0 19 Jun 2024
Transferable Watermarking to Self-supervised Pre-trained Graph Encoders by Trigger Embeddings Xiangyu Zhao Hanzhou Wu Xinpeng Zhang 32 0 0 19 Jun 2024
Efficient Sharpness-Aware Minimization for Molecular Graph Transformer Models Yili Wang Kaixiong Zhou Ninghao Liu Ying Wang Xin Wang 46 10 0 19 Jun 2024
A Unified Framework for Combinatorial Optimization Based on Graph Neural Networks Yaochu Jin Xueming Yan Shiqing Liu Xiangyu Wang 49 3 0 19 Jun 2024
Demystifying Higher-Order Graph Neural Networks Maciej Besta Florian Scheidl Lukas Gianinazzi S. Klaiman Jürgen Müller Torsten Hoefler 48 2 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 42 8 0 18 Jun 2024
Scalable Expressiveness through Preprocessed Graph Perturbations Danial Saber Amirali Salehi-Abari 32 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 58 5 0 17 Jun 2024
Global-Local Graph Neural Networks for Node-Classification Moshe Eliasof Eran Treister 41 3 0 16 Jun 2024
Scale Equivariant Graph Metanetworks Ioannis Kalogeropoulos Giorgos Bouritsas Yannis Panagakis 44 6 0 15 Jun 2024