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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
Can Large Language Models Act as Ensembler for Multi-GNNs? Hanqi Duan Yao Cheng Jianxiang Yu Xiang Li AI4CE 77 0 0 22 Oct 2024
Contrastive random lead coding for channel-agnostic self-supervision of biosignals Thea Brusch Mikkel N. Schmidt T. S. Alstrøm SSL 64 0 0 21 Oct 2024
Learning signals defined on graphs with optimal transport and Gaussian process regression Raphael Carpintero Perez Sébastien da Veiga Josselin Garnier B. Staber 210 1 0 21 Oct 2024
Non-invasive Neural Decoding in Source Reconstructed Brain Space Yonatan Gideoni Ryan Charles Timms Oiwi Parker Jones 69 2 0 20 Oct 2024
Conditional Prediction ROC Bands for Graph Classification Yujia Wu Bo Yang Elynn Chen Yuzhou Chen Zheshi Zheng UQCV 72 2 0 20 Oct 2024
Deep Equilibrium Algorithmic Reasoning Dobrik Georgiev JJ Wilson Davide Buffelli Pietro Lio 89 1 0 19 Oct 2024
FlexMol: A Flexible Toolkit for Benchmarking Molecular Relational Learning Sizhe Liu Jun Xia Lecheng Zhang Yuchen Liu Yue Liu ... Zhangyang Gao Bozhen Hu Cheng Tan Hongxin Xiang Stan Z. Li 104 3 0 19 Oct 2024
Learning to Control the Smoothness of Graph Convolutional Network Features Shih-Hsin Wang Justin Baker Cory Hauck Bao Wang 70 0 0 18 Oct 2024
Geometric Trajectory Diffusion Models Jiaqi Han Minkai Xu Aaron Lou Haotian Ye Stefano Ermon DiffM 112 5 0 16 Oct 2024
ECGN: A Cluster-Aware Approach to Graph Neural Networks for Imbalanced Classification Bishal Thapaliya Anh Nguyen Yao Lu Tian Xie Igor Grudetskyi Fudong Lin Antonios Valkanas Jingyu Liu Deepayan Chakraborty Bilel Fehri 59 2 0 15 Oct 2024
Are High-Degree Representations Really Unnecessary in Equivariant Graph Neural Networks? Jiacheng Cen Anyi Li Ning Lin Yuxiang Ren Zihe Wang Wenbing Huang 112 5 0 15 Oct 2024
DeltaDock: A Unified Framework for Accurate, Efficient, and Physically Reliable Molecular Docking Jiaxian Yan Zaixi Zhang Jintao Zhu Kai Zhang Jianfeng Pei Qi Liu 71 2 0 15 Oct 2024
Rethinking Graph Transformer Architecture Design for Node Classification Jiajun Zhou Xuanze Chen Chenxuan Xie Yu Shanqing Qi Xuan Xiaoniu Yang 66 0 0 15 Oct 2024
NAR-*ICP: Neural Execution of Classical ICP-based Pointcloud Registration Algorithms Efimia Panagiotaki D. Martini Lars Kunze Petar Veličković 3DPC 72 0 0 14 Oct 2024
Local and Global Decoding in Text Generation Daniel Gareev Thomas Hofmann Ezhilmathi Krishnasamy Tiago Pimentel 76 4 0 14 Oct 2024
Towards Bridging Generalization and Expressivity of Graph Neural Networks Shouheng Li Floris Geerts Dongwoo Kim Qing Wang 105 2 0 14 Oct 2024
Towards characterizing the value of edge embeddings in Graph Neural Networks Dhruv Rohatgi Tanya Marwah Zachary Chase Lipton Jianfeng Lu Ankur Moitra Andrej Risteski AI4CE 52 0 0 13 Oct 2024
Bayesian Sheaf Neural Networks Patrick Gillespie Vasileios Maroulas Ioannis Schizas 52 2 0 12 Oct 2024
Public Transport Network Design for Equality of Accessibility via Message Passing Neural Networks and Reinforcement Learning Duo Wang Maximilien Chau Andrea Araldo 34 0 0 11 Oct 2024
Enhancing GNNs with Architecture-Agnostic Graph Transformations: A Systematic Analysis Zhifei Li Gerrit Großmann V. Wolf 64 0 0 11 Oct 2024
IGNN-Solver: A Graph Neural Solver for Implicit Graph Neural Networks Junchao Lin Zenan Ling Zhanbo Feng Feng Zhou Jingwen Xu Feng Zhou Tianqi Hou Zhenyu Liao Robert C. Qiu GNN AI4CE 180 0 0 11 Oct 2024
FSW-GNN: A Bi-Lipschitz WL-Equivalent Graph Neural Network Yonatan Sverdlov Yair Davidson Nadav Dym Tal Amir 86 4 0 10 Oct 2024
Deep Learning for Generalised Planning with Background Knowledge Dillon Z. Chen Rostislav Horčík Gustav Šír 60 1 0 10 Oct 2024
InstructBioMol: Advancing Biomolecule Understanding and Design Following Human Instructions Xiang Zhuang Keyan Ding Tianwen Lyu Yinuo Jiang Xiaotong Li ... Ming Qin Kehua Feng Jike Wang Qiang Zhang Huajun Chen 75 5 0 10 Oct 2024
Exploring the design space of deep-learning-based weather forecasting systems Shoaib Ahmed Siddiqui Jean Kossaifi Boris Bonev Christopher Choy Jan Kautz David M. Krueger Kamyar Azizzadenesheli AI4CE OOD 59 3 0 09 Oct 2024
A Benchmark on Directed Graph Representation Learning in Hardware Designs Haoyu Wang Yinan Huang Nan Wu Pan Li OOD 126 1 0 09 Oct 2024
TopoTune : A Framework for Generalized Combinatorial Complex Neural Networks Mathilde Papillon Guillermo Bernardez Claudio Battiloro Nina Miolane BDL 179 7 0 09 Oct 2024
Molecular Dynamics and Machine Learning Unlock Possibilities in Beauty Design -- A Perspective Yuzhi Xu Haowei Ni Qinhui Gao Chia-Hua Chang Yanran Huo ... Yike Zhang Radu Grovu Min He John Z. H. Zhang Yuanqing Wang AI4CE 76 0 0 08 Oct 2024
Equi-GSPR: Equivariant SE(3) Graph Network Model for Sparse Point Cloud Registration Xueyang Kang Zhaoliang Luan Kourosh Khoshelham Bing Wang 3DPC 70 1 0 08 Oct 2024
When Graph Neural Networks Meet Dynamic Mode Decomposition Dai Shi Lequan Lin Andi Han Zhiyong Wang Yi Guo Junbin Gao AI4CE 73 0 0 08 Oct 2024
Physics-Informed GNN for non-linear constrained optimization: PINCO a solver for the AC-optimal power flow Anna Varbella Damien Briens B. Gjorgiev Giuseppe Alessio DÍnverno G. Sansavini 46 0 0 07 Oct 2024
MBDS: A Multi-Body Dynamics Simulation Dataset for Graph Networks Simulators Sheng Yang Fengge Wu Junsuo Zhao AI4CE 58 1 0 04 Oct 2024
SPHINX: Structural Prediction using Hypergraph Inference Network Iulia Duta Pietro Lio 97 2 0 04 Oct 2024
Cayley Graph Propagation JJ Wilson Maya Bechler-Speicher Petar Veličković 259 6 0 04 Oct 2024
GABIC: Graph-based Attention Block for Image Compression Gabriele Spadaro Alberto Presta Enzo Tartaglione Jhony H. Giraldo Marco Grangetto Attilio Fiandrotti 77 3 0 03 Oct 2024
MANTRA: The Manifold Triangulations Assemblage Rubén Ballester Ernst Röell Daniel Bin Schmid Mathieu Alain Sergio Escalera Carles Casacuberta Bastian Rieck 153 6 0 03 Oct 2024
Scalable and Consistent Graph Neural Networks for Distributed Mesh-based Data-driven Modeling Shivam Barwey Riccardo Balin Bethany Lusch Saumil Patel Ramesh Balakrishnan Pinaki Pal R. Maulik V. Vishwanath GNN AI4CE 76 1 0 02 Oct 2024
PhyMPGN: Physics-encoded Message Passing Graph Network for spatiotemporal PDE systems Bocheng Zeng Qi Wang Ming Yan Yang Liu Ruizhi Chengze Yi Zhang Hongsheng Liu Zidong Wang Hao Sun AI4CE 227 4 0 02 Oct 2024
DeepProtein: Deep Learning Library and Benchmark for Protein Sequence Learning Jiaqing Xie Yue Zhao 134 1 0 02 Oct 2024
WiGNet: Windowed Vision Graph Neural Network Gabriele Spadaro Marco Grangetto Attilio Fiandrotti Enzo Tartaglione Jhony H. Giraldo 56 1 0 01 Oct 2024
Cross-Camera Data Association via GNN for Supervised Graph Clustering Đorđe Nedeljković 44 0 0 01 Oct 2024
Graph Residual Noise Learner Network for Brain Connectivity Graph Prediction Oytun Demirbilek Tingying Peng Alaa Bessadok DiffM 40 0 0 30 Sep 2024
Learning to Ground Existentially Quantified Goals Martin Funkquist Simon Ståhlberg Hector Geffner 21 0 0 30 Sep 2024
Computing Systemic Risk Measures with Graph Neural Networks Lukas Gonon Thilo Meyer-Brandis Niklas Weber 109 1 0 30 Sep 2024
Whole-Graph Representation Learning For the Classification of Signed Networks Noé Cecillon Vincent Labatut Richard Dufour Nejat Arınık GNN 44 1 0 30 Sep 2024
A Survey on Graph Neural Networks for Remaining Useful Life Prediction: Methodologies, Evaluation and Future Trends Yucheng Wang Min-man Wu Xiaoli Li Lihua Xie Zhenghua Chen AI4TS AI4CE 63 5 0 29 Sep 2024
One Node Per User: Node-Level Federated Learning for Graph Neural Networks Zhidong Gao Yuanxiong Guo Yanmin Gong FedML 65 0 0 29 Sep 2024
Range-aware Positional Encoding via High-order Pretraining: Theory and Practice Viet Anh Nguyen Nhat-Khang Ngô Truong-Son Hy AI4CE 65 0 0 27 Sep 2024
Spatiotemporal Learning on Cell-embedded Graphs Yuan Mi Hao Sun 71 1 0 26 Sep 2024
CodonMPNN for Organism Specific and Codon Optimal Inverse Folding Hannes Stark Umesh Padia Julia Balla Cameron Diao George Church 56 1 0 25 Sep 2024