Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

50 / 3,528 papers shown

Title
Comparing Graph Transformers via Positional Encodings Mitchell Black Zhengchao Wan Gal Mishne A. Nayyeri Yusu Wang 41 11 0 22 Feb 2024
A unifying primary framework for quantum graph neural networks from quantum graph states Ammar Daskin GNN 45 1 0 20 Feb 2024
Conditional Logical Message Passing Transformer for Complex Query Answering Chongzhi Zhang Zhiping Peng Junhao Zheng Qianli Ma 37 1 0 20 Feb 2024
Universal Physics Transformers: A Framework For Efficiently Scaling Neural Operators Benedikt Alkin Andreas Fürst Simon Schmid Lukas Gruber Markus Holzleitner Johannes Brandstetter PINN AI4CE 53 8 0 19 Feb 2024
Towards Versatile Graph Learning Approach: from the Perspective of Large Language Models Lanning Wei Jun Gao Huan Zhao Quanming Yao 35 1 0 18 Feb 2024
Continual Learning on Graphs: Challenges, Solutions, and Opportunities Xikun Zhang Dongjin Song Dacheng Tao CLL 28 7 0 18 Feb 2024
Graph-based Forecasting with Missing Data through Spatiotemporal Downsampling Ivan Marisca Cesare Alippi F. Bianchi AI4TS 40 8 0 16 Feb 2024
Self-consistent Validation for Machine Learning Electronic Structure Gengyuan Hu Gengchen Wei Zekun Lou Philip Torr Wanli Ouyang Han-Sen Zhong Chen Lin 29 1 0 15 Feb 2024
Clifford Group Equivariant Simplicial Message Passing Networks Cong Liu David Ruhe Floor Eijkelboom Patrick Forré 34 14 0 15 Feb 2024
Node Duplication Improves Cold-start Link Prediction Zhichun Guo Tong Zhao Yozen Liu Kaiwen Dong William Shiao Neil Shah Nitesh Chawla AI4CE 23 3 0 15 Feb 2024
Scalable Graph Self-Supervised Learning Ali Saheb Pasand Reza Moravej Mahdi Biparva Raika Karimi Ali Ghodsi SSL 29 0 0 14 Feb 2024
Graph Inference Acceleration by Learning MLPs on Graphs without Supervision Zehong Wang Zheyuan Zhang Chuxu Zhang Yanfang Ye 36 5 0 14 Feb 2024
Position: Topological Deep Learning is the New Frontier for Relational Learning Theodore Papamarkou Tolga Birdal Michael M. Bronstein Gunnar Carlsson Justin Curry ... Petar Velickovic Bei Wang Yusu Wang Guo-Wei Wei Ghada Zamzmi AI4CE 62 26 0 14 Feb 2024
Disambiguated Node Classification with Graph Neural Networks Tianxiang Zhao Xiang Zhang Suhang Wang AI4CE 41 2 0 13 Feb 2024
Homomorphism Counts for Graph Neural Networks: All About That Basis Emily Jin Michael M. Bronstein .Ismail .Ilkan Ceylan Matthias Lanzinger 31 10 0 13 Feb 2024
A Survey of Generative AI for de novo Drug Design: New Frontiers in Molecule and Protein Generation Xiangru Tang Howard Dai Elizabeth Knight Fang Wu Yunyang Li Tianxiao Li Mark B. Gerstein 34 27 0 13 Feb 2024
Learning time-dependent PDE via graph neural networks and deep operator network for robust accuracy on irregular grids S. Cho Jae Yong Lee Hyung Ju Hwang GNN AI4CE 38 3 0 13 Feb 2024
Hierarchical Position Embedding of Graphs with Landmarks and Clustering for Link Prediction Minsang Kim Seung Baek 27 1 0 13 Feb 2024
Weisfeiler-Leman at the margin: When more expressivity matters Billy J. Franks Christopher Morris A. Velingker Floris Geerts 61 10 0 12 Feb 2024
Highly Accurate Disease Diagnosis and Highly Reproducible Biomarker Identification with PathFormer Zehao Dong Qihang Zhao Philip R. O. Payne Michael Province C. Cruchaga Muhan Zhang Tianyu Zhao Yixin Chen Fuhai Li AI4CE 33 6 0 11 Feb 2024
Large-Language-Model Empowered Dose Volume Histogram Prediction for Intensity Modulated Radiotherapy Zehao Dong Yixin Chen Hiram Gay Yao Hao Geoff Hugo Pamela Samson Tianyu Zhao 47 0 0 11 Feb 2024
Generalization Error of Graph Neural Networks in the Mean-field Regime Gholamali Aminian Yixuan He Gesine Reinert Lukasz Szpruch Samuel N. Cohen 50 3 0 10 Feb 2024
ProtIR: Iterative Refinement between Retrievers and Predictors for Protein Function Annotation Zuobai Zhang Jiarui Lu Vijil Chenthamarakshan Aurélie C. Lozano Payel Das Jian Tang 26 1 0 10 Feb 2024
Continual Learning on Graphs: A Survey Zonggui Tian Duanhao Zhang Hong-Ning Dai 57 5 0 09 Feb 2024
Neural SPH: Improved Neural Modeling of Lagrangian Fluid Dynamics Artur P. Toshev Jonas A. Erbesdobler Nikolaus A. Adams Johannes Brandstetter AI4CE 51 4 0 09 Feb 2024
Descriptive Kernel Convolution Network with Improved Random Walk Kernel Meng-Chieh Lee Lingxiao Zhao Leman Akoglu 28 3 0 08 Feb 2024
Classifying Nodes in Graphs without GNNs Daniel Winter Niv Cohen Yedid Hoshen 195 2 0 08 Feb 2024
Let Your Graph Do the Talking: Encoding Structured Data for LLMs Bryan Perozzi Bahare Fatemi Dustin Zelle Anton Tsitsulin Mehran Kazemi Rami Al-Rfou Jonathan J. Halcrow GNN 42 57 0 08 Feb 2024
E(3)-Equivariant Mesh Neural Networks Thuan Trang Nhat-Khang Ngô Daniel Levy Thieu N. Vo Siamak Ravanbakhsh Truong-Son Hy MDE 52 3 0 07 Feb 2024
Incorporating Retrieval-based Causal Learning with Information Bottlenecks for Interpretable Graph Neural Networks Jiahua Rao Jiancong Xie Hanjing Lin Shuangjia Zheng Zhen Wang Yuedong Yang 28 0 0 07 Feb 2024
Triplet Interaction Improves Graph Transformers: Accurate Molecular Graph Learning with Triplet Graph Transformers Md Shamim Hussain Mohammed J Zaki D. Subramanian ViT 41 6 0 07 Feb 2024
On the Completeness of Invariant Geometric Deep Learning Models Zian Li Xiyuan Wang Shijia Kang Muhan Zhang 53 2 0 07 Feb 2024
Link Prediction with Relational Hypergraphs Xingyue Huang Miguel Romero Pablo Barceló Michael M. Bronstein .Ismail .Ilkan Ceylan 48 2 0 06 Feb 2024
PAC-Bayesian Adversarially Robust Generalization Bounds for Graph Neural Network Tan Sun Junhong Lin AAML 32 2 0 06 Feb 2024
Bayesian Uncertainty for Gradient Aggregation in Multi-Task Learning Idan Achituve I. Diamant Arnon Netzer Gal Chechik Ethan Fetaya UQCV 39 6 0 06 Feb 2024
Similarity-based Neighbor Selection for Graph LLMs Rui Li Jiwei Li Jiawei Han Guoyin Wang 24 3 0 06 Feb 2024
Effective Protein-Protein Interaction Exploration with PPIretrieval Chenqing Hua Connor W. Coley Guy Wolf Doina Precup Shuangjia Zheng 45 3 0 06 Feb 2024
ARGO: An Auto-Tuning Runtime System for Scalable GNN Training on Multi-Core Processor Yi-Chien Lin Yuyang Chen Sameh Gobriel Nilesh Jain Gopi Krishna Jha Viktor Prasanna GNN 29 3 0 06 Feb 2024
CAMBranch: Contrastive Learning with Augmented MILPs for Branching Jiacheng Lin Meng Xu Zhihua Xiong Huangang Wang 22 3 0 06 Feb 2024
HAMLET: Graph Transformer Neural Operator for Partial Differential Equations Andrey Bryutkin Jiahao Huang Zhongying Deng Guang Yang Carola-Bibiane Schönlieb Angelica E. Avilés-Rivero 51 6 0 05 Feb 2024
Graph Neural Machine: A New Model for Learning with Tabular Data Giannis Nikolentzos Siyun Wang J. Lutzeyer Michalis Vazirgiannis 39 0 0 05 Feb 2024
SemPool: Simple, robust, and interpretable KG pooling for enhancing language models Costas Mavromatis Petros Karypis George Karypis KELM RALM 61 2 0 03 Feb 2024
Future Directions in the Theory of Graph Machine Learning Christopher Morris Fabrizio Frasca Nadav Dym Haggai Maron .Ismail .Ilkan Ceylan Ron Levie Derek Lim Michael M. Bronstein Martin Grohe Stefanie Jegelka AI4CE 45 6 0 03 Feb 2024
Continuous Tensor Relaxation for Finding Diverse Solutions in Combinatorial Optimization Problems Yuma Ichikawa Hiroaki Iwashita CLL 23 1 0 03 Feb 2024
Evolution Guided Generative Flow Networks Zarif Ikram Ling Pan Dianbo Liu 94 1 0 03 Feb 2024
GITA: Graph to Visual and Textual Integration for Vision-Language Graph Reasoning Yanbin Wei Shuai Fu Weisen Jiang Zejian Zhang Zhixiong Zeng Qi Wu James T. Kwok Yu Zhang 35 12 0 03 Feb 2024
Structure-Aware E(3)-Invariant Molecular Conformer Aggregation Networks D. M. Nguyen Nina Lukashina Tai Nguyen An T. Le TrungTin Nguyen Nhat Ho Jan Peters Daniel Sonntag Viktor Zaverkin Mathias Niepert 44 5 0 03 Feb 2024
Todyformer: Towards Holistic Dynamic Graph Transformers with Structure-Aware Tokenization Mahdi Biparva Raika Karimi Faezeh Faez Yingxue Zhang 40 3 0 02 Feb 2024
DoseGNN: Improving the Performance of Deep Learning Models in Adaptive Dose-Volume Histogram Prediction through Graph Neural Networks Zehao Dong Yixin Chen Tianyu Zhao OOD 37 2 0 02 Feb 2024
Graph Transformers without Positional Encodings Ayush Garg 29 0 0 31 Jan 2024