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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
ChemHGNN: A Hierarchical Hypergraph Neural Network for Reaction Virtual Screening and Discovery Xiaobao Huang Yihong Ma Anjali Gurajapu Jules Schleinitz Zhichun Guo Sarah E. Reisman Nitesh Chawla 23 0 0 21 May 2025
Directional Non-Commutative Monoidal Structures for Compositional Embeddings in Machine Learning Mahesh Godavarti CoGe 54 3 0 21 May 2025
Beyond Node Attention: Multi-Scale Harmonic Encoding for Feature-Wise Graph Message Passing Longlong Li Cunquan Qu Guanghui Wang 74 0 0 21 May 2025
Nonparametric Teaching for Graph Property Learners Chen Zhang Weixin Bu Zhaochun Ren Ziyue Liu Yik-Chung Wu Ngai Wong 147 0 0 20 May 2025
Learning (Approximately) Equivariant Networks via Constrained Optimization Andrei Manolache Luiz F.O. Chamon Mathias Niepert 126 0 0 19 May 2025
Graph Alignment for Benchmarking Graph Neural Networks and Learning Positional Encodings Adrien Lagesse Marc Lelarge 79 0 0 19 May 2025
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Finding Counterfactual Evidences for Node Classification Dazhuo Qiu Jinwen Chen Arijit Khan Yan Zhao Francesco Bonchi CML 69 0 0 16 May 2025
Graph Representational Learning: When Does More Expressivity Hurt Generalization? Sohir Maskey Raffaele Paolino Fabian Jogl Gitta Kutyniok Johannes F. Lutzeyer 102 0 0 16 May 2025
Graph and Simplicial Complex Prediction Gaussian Process via the Hodgelet Representations Mathieu Alain So Takao Xiaowen Dong Bastian Rieck Emmanuel Noutahi 71 0 0 16 May 2025
Halting Recurrent GNNs and the Graded $μ$ -Calculus Jeroen Bollen Jan Van den Bussche Stijn Vansummeren Jonni Virtema 57 0 0 16 May 2025
Relational Graph Transformer Vijay Prakash Dwivedi Sri Jaladi Yangyi Shen Federico López Charilaos I. Kanatsoulis Rishi Puri Matthias Fey Jure Leskovec 79 1 0 16 May 2025
Negative Metric Learning for Graphs Yiyang Zhao Chengpei Wu Lilin Zhang Ning Yang 64 0 0 15 May 2025
Uniform Loss vs. Specialized Optimization: A Comparative Analysis in Multi-Task Learning Gabriel S. Gama Valdir Grassi Jr MoMe 103 0 0 15 May 2025
Learning Repetition-Invariant Representations for Polymer Informatics Yihan Zhu Gang Liu Eric Inae Tengfei Luo Meng Jiang 104 0 0 15 May 2025
Schreier-Coset Graph Propagation Aryan Mishra Lizhen Lin 111 0 0 15 May 2025
Efficient Mixed Precision Quantization in Graph Neural Networks Samir Moustafa Nils M. Kriege Wilfried Gansterer GNN MQ 73 0 0 14 May 2025
Enhancing the Efficiency of Complex Systems Crystal Structure Prediction by Active Learning Guided Machine Learning Potential Jiaxiang Li Junwei Feng Jie Luo Bowen Jiang Xiangyu Zheng ... Keith Butler Hanyu Liu Congwei Xie Yu Xie Yanming Ma 50 0 0 13 May 2025
Domain-Adversarial Anatomical Graph Networks for Cross-User Human Activity Recognition Xiaozhou Ye Kevin I-Kai Wang 58 0 0 08 May 2025
Wide & Deep Learning for Node Classification Yancheng Chen Wenguo Yang Zhipeng Jiang GNN 112 0 0 04 May 2025
Repetition Makes Perfect: Recurrent Sum-GNNs Match Message Passing Limit Eran Rosenbluth Martin Grohe 84 1 0 01 May 2025
Multi-Hierarchical Fine-Grained Feature Mapping Driven by Feature Contribution for Molecular Odor Prediction Hong Xin Xie Jian De Sun Fan Fu Xue Zi Fei Han S. Feng Qi Chen 119 0 0 01 May 2025
SA-GAT-SR: Self-Adaptable Graph Attention Networks with Symbolic Regression for high-fidelity material property prediction Junchi Liu Ying Tang Sergei Tretiak Wenhui Duan Liujiang Zhou 186 0 0 01 May 2025
Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks Xinyu Wang Jinbo Bi Minghu Song CLL 121 0 0 01 May 2025
Scalable Multi-Task Learning for Particle Collision Event Reconstruction with Heterogeneous Graph Neural Networks William Sutcliffe Marta Calvi Simone Capelli Jonas Eschle J. G. Pardiñas Abhijit Mathad Azusa Uzuki N. Serra 66 0 0 30 Apr 2025
Learning Laplacian Positional Encodings for Heterophilous Graphs Michael Ito Jiong Zhu Dexiong Chen Danai Koutra Jenna Wiens 385 2 0 29 Apr 2025
Understanding GNNs and Homophily in Dynamic Node Classification Michael Ito Danai Koutra Jenna Wiens 119 2 0 29 Apr 2025
Learning Hierarchical Interaction for Accurate Molecular Property Prediction Huiyang Hong Xinkai Wu Hongyu Sun Chaoyang Xie Qi Wang Yongqian Li 187 0 0 28 Apr 2025
Disentangled Graph Representation Based on Substructure-Aware Graph Optimal Matching Kernel Convolutional Networks Mao Wang Tao Wu Xingping Xian Shaojie Qiao Weina Niu Canyixing Cui 134 0 0 23 Apr 2025
Graph Learning at Scale: Characterizing and Optimizing Pre-Propagation GNNs Zichao Yue Chenhui Deng Zhiru Zhang AI4CE 77 0 0 17 Apr 2025
AI-Driven Code Refactoring: Using Graph Neural Networks to Enhance Software Maintainability Gopichand Bandarupalli 40 5 0 14 Apr 2025
Weight-of-Thought Reasoning: Exploring Neural Network Weights for Enhanced LLM Reasoning Saif Punjwani Larry Heck LRM 93 0 0 14 Apr 2025
Computer-Aided Layout Generation for Building Design: A Review Jiachen Liu Yuan Xue Haomiao Ni Rui Yu Zihan Zhou S. X. Huang 3DV AI4CE 139 0 0 13 Apr 2025
Spatially Directional Dual-Attention GAT for Spatial Fluoride Health Risk Modeling Da Yuan 36 0 0 13 Apr 2025
Data Fusion of Deep Learned Molecular Embeddings for Property Prediction Robert Appleton Brian C Barnes Alejandro Strachan FedML AI4CE 66 0 0 09 Apr 2025
Boosting Relational Deep Learning with Pretrained Tabular Models Veronica Lachi Antonio Longa Beatrice Bevilacqua Bruno Lepri Andrea Passerini Bruno Ribeiro LMTD AI4CE 60 0 0 07 Apr 2025
GraphPINE: Graph Importance Propagation for Interpretable Drug Response Prediction Yoshitaka Inoue Tianfan Fu Augustin Luna 53 0 0 07 Apr 2025
Divergent Paths: Separating Homophilic and Heterophilic Learning for Enhanced Graph-level Representations Han Lei Jiaxing Xu Xia Dong Yiping Ke GNN 86 0 0 06 Apr 2025
Quantifying Robustness: A Benchmarking Framework for Deep Learning Forecasting in Cyber-Physical Systems Alexander Windmann Henrik S. Steude Daniel Boschmann Oliver Niggemann AI4TS OOD 137 1 0 04 Apr 2025
NuWa: Deriving Lightweight Task-Specific Vision Transformers for Edge Devices Ziteng Wei Qiang He Bing Li Feifei Chen Yun Yang ViT 48 0 0 04 Apr 2025
Fourier Sliced-Wasserstein Embedding for Multisets and Measures Tal Amir Nadav Dym 181 5 0 03 Apr 2025
Refining Interactions: Enhancing Anisotropy in Graph Neural Networks with Language Semantics Zhaoxing Li Xiaoming Zhang Haifeng Zhang Chengxiang Liu 98 0 0 02 Apr 2025
Efficient n-body simulations using physics informed graph neural networks Víctor Ramos-Osuna Alberto Díaz-Álvarez Raúl Lara-Cabrera AI4CE 98 0 0 01 Apr 2025
Graph Transformer-Based Flood Susceptibility Mapping: Application to the French Riviera and Railway Infrastructure Under Climate Change Sreenath Vemula Filippo Gatti Pierre Jehel AI4CE 39 0 0 31 Mar 2025
Force-Free Molecular Dynamics Through Autoregressive Equivariant Networks Fabian L. Thiemann Thiago Reschützegger Massimiliano Esposito Tseden Taddese Juan D. Olarte-Plata Fausto Martelli AI4CE 130 1 0 31 Mar 2025
Interpretable Machine Learning in Physics: A Review Sebastian Johann Wetzel Seungwoong Ha Raban Iten Miriam Klopotek Ziming Liu AI4CE 160 2 0 30 Mar 2025
Multimodal machine learning with large language embedding model for polymer property prediction Tianren Zhang Dai-Bei Yang 197 0 0 29 Mar 2025
Towards Efficient Training of Graph Neural Networks: A Multiscale Approach Eshed Gal Moshe Eliasof Carola-Bibiane Schönlieb Eldad Haber E. Haber Eran Treister GNN AI4CE 179 1 0 25 Mar 2025
Graph neural networks extrapolate out-of-distribution for shortest paths Robert Nerem Samantha Chen Sanjoy Dasgupta Yusu Wang 98 1 0 24 Mar 2025
Enhance GNNs with Reliable Confidence Estimation via Adversarial Calibration Learning Yilong Wang Jing Zhang Tianxiang Zhao Suhang Wang AAML 83 1 0 23 Mar 2025