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Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

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Title
Retrosynthesis Prediction with Local Template Retrieval Shufang Xie Rui Yan Junliang Guo Yingce Xia Lijun Wu Tao Qin 93 12 0 07 Jun 2023
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CIN++: Enhancing Topological Message Passing Lorenzo Giusti Teodora Reu Francesco Ceccarelli Cristian Bodnar Pietro Lio GNN 108 10 0 06 Jun 2023
Subgraph Networks Based Contrastive Learning Jinhuan Wang Jiafei Shao Zeyu Wang Shanqing Yu Qi Xuan Xiaoniu Yang 81 1 0 06 Jun 2023
Extending the Design Space of Graph Neural Networks by Rethinking Folklore Weisfeiler-Lehman Jiarui Feng Lecheng Kong Hao Liu Dacheng Tao Fuhai Li Muhan Zhang Yixin Chen 136 11 0 05 Jun 2023
Structural Re-weighting Improves Graph Domain Adaptation Shikun Liu Tianchun Li Yongbin Feng Nhan Tran Haiying Zhao Qiu Qiang Pan Li OOD AI4CE 81 39 0 05 Jun 2023
Learning Probabilistic Symmetrization for Architecture Agnostic Equivariance Jinwoo Kim Tien Dat Nguyen Ayhan Suleymanzade Hyeokjun An Seunghoon Hong 100 24 0 05 Jun 2023
Towards Deep Attention in Graph Neural Networks: Problems and Remedies Soo Yong Lee Fanchen Bu Jaemin Yoo Kijung Shin GNN 61 31 0 04 Jun 2023
GAD-NR: Graph Anomaly Detection via Neighborhood Reconstruction Amit Roy Juan Shu Jia Li Carl Yang Olivier Elshocht Jeroen Smeets P. Li 177 55 0 02 Jun 2023
Bi-level Contrastive Learning for Knowledge-Enhanced Molecule Representations Pengcheng Jiang Cao Xiao Tianfan Fu Jimeng Sun 101 3 0 02 Jun 2023
Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning Xiangzhe Kong Wen-bing Huang Yang Liu 156 15 0 02 Jun 2023
Adaptive Message Quantization and Parallelization for Distributed Full-graph GNN Training Borui Wan Juntao Zhao Chuan Wu GNN 61 15 0 02 Jun 2023
Joint Learning of Label and Environment Causal Independence for Graph Out-of-Distribution Generalization Shurui Gui Meng Liu Xiner Li Youzhi Luo Shuiwang Ji CML OOD 92 30 0 01 Jun 2023
DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing Yang Zhang Zuobai Zhang Bozitao Zhong Sanchit Misra Jian Tang DiffM 105 35 0 01 Jun 2023
Learning Representations without Compositional Assumptions Tennison Liu Jeroen Berrevoets Zhaozhi Qian M. Schaar OCL SSL 72 1 0 31 May 2023
Gibbs-Duhem-Informed Neural Networks for Binary Activity Coefficient Prediction Jan G. Rittig Kobi C. Felton A. Lapkin Alexander Mitsos AI4CE 60 16 0 31 May 2023
Towards Semi-supervised Universal Graph Classification Xiao Luo Yusheng Zhao Yifang Qin Wei Ju Ming Zhang 89 33 0 31 May 2023
Graph Entropy Minimization for Semi-supervised Node Classification Yi Luo Guangchun Luo Ke Qin Aiguo Chen 68 0 0 31 May 2023
AMatFormer: Efficient Feature Matching via Anchor Matching Transformer Bo Jiang S. Luo Tianlin Li Chuanfu Li Jin Tang 70 9 0 30 May 2023
Graph-based Time Series Clustering for End-to-End Hierarchical Forecasting Andrea Cini Danilo Mandic Cesare Alippi AI4TS 64 10 0 30 May 2023
MAGNet: Motif-Agnostic Generation of Molecules from Shapes Leon Hetzel Johanna Sommer Bastian Rieck Fabian J. Theis Stephan Günnemann 103 6 0 30 May 2023
Smooth, exact rotational symmetrization for deep learning on point clouds Sergey Pozdnyakov Michele Ceriotti 3DPC 100 30 0 30 May 2023
Fast Dynamic 1D Simulation of Divertor Plasmas with Neural PDE Surrogates Y. Poels G. Derks E. Westerhof Koen Minartz Sven Wiesen Vlado Menkovski 3DGS AI4CE 77 18 0 30 May 2023
Functional-Group-Based Diffusion for Pocket-Specific Molecule Generation and Elaboration Haitao Lin Yufei Huang Haotian Zhang Lirong Wu Siyuan Li Zhiyuan Chen Stan Z. Li DiffM 121 27 0 30 May 2023
Revisiting Random Forests in a Comparative Evaluation of Graph Convolutional Neural Network Variants for Traffic Prediction Ta Jiun Ting Xiaocan Li Scott Sanner Baher Abdulhai AI4TS 17 2 0 30 May 2023
Graph Rewriting for Graph Neural Networks Adam M. Machowczyk R. Heckel 36 3 0 29 May 2023
Networked Time Series Imputation via Position-aware Graph Enhanced Variational Autoencoders Dingsu Wang Yuchen Yan Ruizhong Qiu Yada Zhu Kaiyu Guan A. Margenot Hanghang Tong AI4TS 112 32 0 29 May 2023
ChatGPT-powered Conversational Drug Editing Using Retrieval and Domain Feedback Shengchao Liu Jiong Wang Yijin Yang Chengpeng Wang Ling Liu Hongyu Guo Chaowei Xiao LM&MA KELM AI4MH 107 38 0 29 May 2023
Shift-Robust Molecular Relational Learning with Causal Substructure Namkyeong Lee Kanghoon Yoon Gyoung S. Na Sein Kim Chanyoung Park 108 16 0 29 May 2023
GIMLET: A Unified Graph-Text Model for Instruction-Based Molecule Zero-Shot Learning Haiteng Zhao Shengchao Liu Chang Ma Hannan Xu Jie Fu Zhihong Deng Lingpeng Kong Qi Liu 94 65 0 28 May 2023
A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining Shengchao Liu Weitao Du Zhiming Ma Hongyu Guo Jian Tang 107 33 0 28 May 2023
Graph Inductive Biases in Transformers without Message Passing Liheng Ma Chen Lin Derek Lim Adriana Romero Soriano P. Dokania Mark Coates Philip Torr Ser-Nam Lim AI4CE 98 104 0 27 May 2023
AdaptGear: Accelerating GNN Training via Adaptive Subgraph-Level Kernels on GPUs Yangjie Zhou Yaoxu Song Jingwen Leng Zihan Liu Weihao Cui Zhendong Zhang Cong Guo Quan Chen Li-Wei Li Minyi Guo GNN 77 2 0 27 May 2023
GC-Flow: A Graph-Based Flow Network for Effective Clustering Tianchun Wang F. Mirzazadeh Xinming Zhang Jing Chen BDL 91 7 0 26 May 2023
Inductive detection of Influence Operations via Graph Learning N. Gabriel David A. Broniatowski N. Johnson AI4CE 41 10 0 26 May 2023
From Latent Graph to Latent Topology Inference: Differentiable Cell Complex Module Claudio Battiloro Indro Spinelli Lev Telyatnikov Michael M. Bronstein Simone Scardapane P. Lorenzo BDL 98 17 0 25 May 2023
Demystifying Oversmoothing in Attention-Based Graph Neural Networks Xinyi Wu A. Ajorlou Zihui Wu Ali Jadbabaie 123 46 0 25 May 2023
A graphon-signal analysis of graph neural networks Ron Levie 98 19 0 25 May 2023
TabGSL: Graph Structure Learning for Tabular Data Prediction Jay Chiehen Liao Cheng Li LMTD 58 5 0 25 May 2023
Towards Label Position Bias in Graph Neural Networks Haoyu Han Xiaorui Liu Feng Shi MohamadAli Torkamani Charu C. Aggarwal Jiliang Tang 97 4 0 25 May 2023
Robust Ante-hoc Graph Explainer using Bilevel Optimization Kha-Dinh Luong Mert Kosan A. Silva Ambuj K. Singh 90 6 0 25 May 2023
Revisiting Generalized p-Laplacian Regularized Framelet GCNs: Convergence, Energy Dynamic and Training with Non-Linear Diffusion Dai Shi Zhiqi Shao Yi Guo Qianchuan Zhao Junbin Gao 100 1 0 25 May 2023
Size Generalization of Graph Neural Networks on Biological Data: Insights and Practices from the Spectral Perspective Gao Li Danai Koutra Yujun Yan 31 1 0 24 May 2023
Learning Lagrangian Fluid Mechanics with E( $3$ )-Equivariant Graph Neural Networks Artur Toshev Gianluca Galletti Johannes Brandstetter Stefan Adami Nikolaus A. Adams AI4CE 93 7 0 24 May 2023
Attention to Mean-Fields for Particle Cloud Generation Benno Kach I. Melzer-Pellmann DiffM 54 15 0 24 May 2023
Contrastive Training of Complex-Valued Autoencoders for Object Discovery Aleksandar Stanić Anand Gopalakrishnan Kazuki Irie Jürgen Schmidhuber OCL 119 15 0 24 May 2023
Uncertainty Quantification over Graph with Conformalized Graph Neural Networks Kexin Huang Ying Jin Emmanuel Candès J. Leskovec 265 63 0 23 May 2023
Evaluation of the MACE Force Field Architecture: from Medicinal Chemistry to Materials Science D. P. Kovács Ilyes Batatia E. Arany Gábor Csányi AI4CE 92 94 0 23 May 2023
The Evolution of Distributed Systems for Graph Neural Networks and their Origin in Graph Processing and Deep Learning: A Survey Jana Vatter R. Mayer Hans-Arno Jacobsen GNN AI4TS AI4CE 98 29 0 23 May 2023