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
Best of Both Worlds: Advantages of Hybrid Graph Sequence Models Ali Behrouz Ali Parviz Mahdi Karami Clayton Sanford Bryan Perozzi Vahab Mirrokni 81 2 0 23 Nov 2024
Effective Analog ICs Floorplanning with Relational Graph Neural Networks and Reinforcement Learning Davide Basso Luca Bortolussi Mirjana Videnovic-Misic Husni M. Habal 60 1 0 20 Nov 2024
Guiding Word Equation Solving using Graph Neural Networks (Extended Technical Report) Parosh Aziz Abdulla Mohamed Faouzi Atig Julie Cailler Chencheng Liang P. Rümmer 70 0 0 19 Nov 2024
Tackling prediction tasks in relational databases with LLMs Marek Wydmuch Łukasz Borchmann Filip Graliñski 72 2 0 18 Nov 2024
Beyond Normal: Learning Spatial Density Models of Node Mobility Wanxin Gao Ioanis Nikolaidis Janelle Harms 16 0 0 17 Nov 2024
GeomCLIP: Contrastive Geometry-Text Pre-training for Molecules Teng Xiao Chao Cui Huaisheng Zhu V. Honavar AI4CE CLIP 28 0 0 16 Nov 2024
Conformation Generation using Transformer Flows Sohil Shah V. Koltun MedIm AI4CE 33 0 0 16 Nov 2024
Partitioning Message Passing for Graph Fraud Detection Wei Zhuo Zemin Liu Bryan Hooi Bingsheng He Guang Tan Rizal Fathony Jia Chen 118 15 0 16 Nov 2024
DiVR: incorporating context from diverse VR scenes for human trajectory prediction Franz Franco Gallo Hui-Yin Wu L. Sassatelli 21 2 0 13 Nov 2024
GFT: Graph Foundation Model with Transferable Tree Vocabulary Zehong Wang Zheyuan Zhang Nitesh V. Chawla Chuxu Zhang Yanfang Ye 41 9 0 09 Nov 2024
Moving Off-the-Grid: Scene-Grounded Video Representations Sjoerd van Steenkiste Daniel Zoran Yi Yang Yulia Rubanova Rishabh Kabra ... Thomas Keck João Carreira Alexey Dosovitskiy Mehdi S. M. Sajjadi Thomas Kipf 31 3 0 08 Nov 2024
Equivariant Graph Attention Networks with Structural Motifs for Predicting Cell Line-Specific Synergistic Drug Combinations Zachary Schwehr GNN 24 0 0 07 Nov 2024
GaGSL: Global-augmented Graph Structure Learning via Graph Information Bottleneck Shuangjie Li Jiangqing Song Baoming Zhang Gaoli Ruan Junyuan Xie Chongjun Wang 28 0 0 07 Nov 2024
Graph neural networks and non-commuting operators Mauricio Velasco Kaiying O'Hare Bernardo Rychtenberg Soledad Villar GNN 127 1 0 06 Nov 2024
Equivariant Graph Network Approximations of High-Degree Polynomials for Force Field Prediction Zhao Xu Haiyang Yu Montgomery Bohde Shuiwang Ji 42 0 0 06 Nov 2024
Efficient Message Passing Architecture for GCN Training on HBM-based FPGAs with Orthogonal Topology On-Chip Networks Qizhe Wu Letian Zhao Yuchen Gui Huawen Liang Xiaotian Wang GNN 29 0 0 06 Nov 2024
Beyond Grid Data: Exploring Graph Neural Networks for Earth Observation Shan Zhao Zhaiyu Chen Zhitong Xiong Yilei Shi Sudipan Saha Xiao Xiang Zhu AI4CE 45 2 0 05 Nov 2024
Can Transformers Smell Like Humans? Farzaneh Taleb Miguel Vasco Antônio H. Ribeiro Marten Bjorkman Danica Kragic AI4CE ViT 42 0 0 05 Nov 2024
SurfGNN: A robust surface-based prediction model with interpretability for coactivation maps of spatial and cortical features Zhuoshuo Li Jiong Zhang Youbing Zeng Jiaying Lin Dan Zhang Jianjia Zhang Duan Xu H. Kim Bingguang Liu Mengting Liu 29 0 0 05 Nov 2024
Enhancing Graph Neural Networks in Large-scale Traffic Incident Analysis with Concurrency Hypothesis Xiwen Chen Sayed Pedram Haeri Boroujeni Xin Shu Huayu Li Abolfazl Razi GNN 30 1 0 04 Nov 2024
Federated GNNs for EEG-Based Stroke Assessment Andrea Protani Lorenzo Giusti Albert Sund Aillet Simona Sacco Paolo Manganotti ... Pierpaolo Brutti Pietro Caliandro Luigi Serio Pietro Caliandro Luigi Serio FedML 27 0 0 04 Nov 2024
Predicting the Temperature-Dependent CMC of Surfactant Mixtures with Graph Neural Networks Christoforos Brozos Jan G. Rittig Elie Akanny Sandip Bhattacharya Christina Kohlmann Alexander Mitsos 32 0 0 04 Nov 2024
Integrating Graph Neural Networks and Many-Body Expansion Theory for Potential Energy Surfaces Siqi Chen Zhiqiang Wang Xianqi Deng Yili Shen C. Ju ... Lin Xiong Guo Ling Dieaa Alhmoud Hui Guan Zhou Lin 31 0 0 03 Nov 2024
PageRank Bandits for Link Prediction Yikun Ban Jiaru Zou Zihao Li Yunzhe Qi Dongqi Fu Jian Kang Hanghang Tong Jingrui He 36 2 0 03 Nov 2024
SPARC: Spectral Architectures Tackling the Cold-Start Problem in Graph Learning Yahel Jacobs Reut Dayan Uri Shaham 49 0 0 03 Nov 2024
GraphXForm: Graph transformer for computer-aided molecular design Jonathan Pirnay Jan G. Rittig Alexander B. Wolf Martin Grohe Jakob Burger Alexander Mitsos D. G. Grimm AI4CE 53 1 0 03 Nov 2024
Pin-Tuning: Parameter-Efficient In-Context Tuning for Few-Shot Molecular Property Prediction Liang Wang Qiang Liu Shaozhen Liu Xin Sun Shu Wu Liang Wang 39 2 0 02 Nov 2024
Explainable Spatio-Temporal GCNNs for Irregular Multivariate Time Series: Architecture and Application to ICU Patient Data Óscar Escudero-Arnanz C. Soguero-Ruíz Antonio G. Marques AI4TS 29 0 0 01 Nov 2024
Exploring Consistency in Graph Representations:from Graph Kernels to Graph Neural Networks Xuyuan Liu Yinghao Cai Qihui Yang Yujun Yan 36 0 0 31 Oct 2024
Towards Dynamic Message Passing on Graphs Junshu Sun Chenxue Yang Xiangyang Ji Qingming Huang Shuhui Wang 37 0 0 31 Oct 2024
PV-VTT: A Privacy-Centric Dataset for Mission-Specific Anomaly Detection and Natural Language Interpretation Ryozo Masukawa Sanggeon Yun Yoshiki Yamaguchi Mohsen Imani 28 0 0 30 Oct 2024
Kinetix: Investigating the Training of General Agents through Open-Ended Physics-Based Control Tasks Michael T. Matthews Michael Beukman Chris Xiaoxuan Lu Jakob Foerster OffRL AI4CE 36 2 0 30 Oct 2024
Are Large-Language Models Graph Algorithmic Reasoners? Alexander K. Taylor Anthony Cuturrufo Vishal Yathish Mingyu Derek Ma Wei Wang LRM 48 0 0 29 Oct 2024
A Hierarchical Language Model For Interpretable Graph Reasoning Sambhav Khurana Xiner Li Shurui Gui Shuiwang Ji LRM 34 0 0 29 Oct 2024
A Review of Graph-Powered Data Quality Applications for IoT Monitoring Sensor Networks Pau Ferrer-Cid Jose M. Barcelo-Ordinas J. García-Vidal 42 2 0 28 Oct 2024
Heterogeneous Interaction Modeling With Reduced Accumulated Error for Multi-Agent Trajectory Prediction Siyuan Chen Jiahai Wang 38 10 0 28 Oct 2024
Graph Neural Networks on Discriminative Graphs of Words Yassine Abbahaddou J. Lutzeyer Michalis Vazirgiannis 19 0 0 27 Oct 2024
Rethinking Reconstruction-based Graph-Level Anomaly Detection: Limitations and a Simple Remedy Sunwoo Kim Soo Yong Lee Fanchen Bu Shinhwan Kang Kyungho Kim Jaemin Yoo Kijung Shin 32 1 0 27 Oct 2024
Uncovering Capabilities of Model Pruning in Graph Contrastive Learning Wu Junran Chen Xueyuan Li Shangzhe 31 1 0 27 Oct 2024
Chemical Language Model Linker: blending text and molecules with modular adapters Yifan Deng Spencer S. Ericksen Anthony Gitter 30 1 0 26 Oct 2024
Spatial Shortcuts in Graph Neural Controlled Differential Equations Michael Detzel Gabriel Nobis Jackie Ma Wojciech Samek 34 0 0 25 Oct 2024
Local and Global Graph Modeling with Edge-weighted Graph Attention Network for Handwritten Mathematical Expression Recognition Yejing Xie Richard Zanibbi Harold Mouchère 11 0 0 24 Oct 2024
Homomorphism Counts as Structural Encodings for Graph Learning Linus Bao Emily Jin Michael M. Bronstein .Ismail .Ilkan Ceylan Matthias Lanzinger 30 1 0 24 Oct 2024
Hypergraph Neural Networks Reveal Spatial Domains from Single-cell Transcriptomics Data Mehrad Soltani Luis Rueda 16 0 0 23 Oct 2024
regAL: Python Package for Active Learning of Regression Problems Elizaveta Surzhikova Jonny Proppe AI4CE 29 0 0 23 Oct 2024
Graph Signal Adaptive Message Passing Yi Yan Changran Peng E. Kuruoglu 19 1 0 23 Oct 2024
GDDA: Semantic OOD Detection on Graphs under Covariate Shift via Score-Based Diffusion Models Zhixia He Chen Zhao Minglai Shao Yujie Lin Dong Li Q. Tian DiffM 35 4 0 23 Oct 2024
Mitigating Graph Covariate Shift via Score-based Out-of-distribution Augmentation Bohan Wang Yurui Chang Lu Lin OODD OOD 37 0 0 23 Oct 2024
Can Large Language Models Act as Ensembler for Multi-GNNs? Hanqi Duan Yao Cheng Jianxiang Yu Xiang Li AI4CE 35 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 25 0 0 21 Oct 2024