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Neural Message Passing for Quantum Chemistry
v1v2 (latest)

Neural Message Passing for Quantum Chemistry

4 April 2017
Justin Gilmer
S. Schoenholz
Patrick F. Riley
Oriol Vinyals
George E. Dahl
ArXiv (abs)PDFHTML

Papers citing "Neural Message Passing for Quantum Chemistry"

50 / 3,251 papers shown
Title
A Study on Neuro-Symbolic Artificial Intelligence: Healthcare Perspectives
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NdLinear: Don't Flatten! Building Superior Neural Architectures by Preserving N-D Structure
NdLinear: Don't Flatten! Building Superior Neural Architectures by Preserving N-D Structure
Alex Reneau
Jerry Yao-Chieh Hu
Zhongfang Zhuang
Ting-Chun Liu
Xiang He
Judah Goldfeder
Nadav Timor
Allen Roush
Ravid Shwartz-Ziv
HAI
106
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TeMP-TraG: Edge-based Temporal Message Passing in Transaction Graphs
TeMP-TraG: Edge-based Temporal Message Passing in Transaction Graphs
Steve Gounoue
Ashutosh Sao
Simon Gottschalk
90
0
0
21 Mar 2025
Network-wide Freeway Traffic Estimation Using Sparse Sensor Data: A Dirichlet Graph Auto-Encoder Approach
Network-wide Freeway Traffic Estimation Using Sparse Sensor Data: A Dirichlet Graph Auto-Encoder Approach
Qishen Zhou
Yifan Zhang
Michail A. Makridis
Anastasios Kouvelas
Yibing Wang
Simon Hu
98
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0
20 Mar 2025
Ordered Topological Deep Learning: a Network Modeling Case Study
Ordered Topological Deep Learning: a Network Modeling Case Study
Guillermo Bernardez
Miquel Ferriol Galmés
Carlos Güemes-Palau
Mathilde Papillon
Pere Barlet-Ros
A. Cabellos-Aparicio
Nina Miolane
117
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0
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Blend the Separated: Mixture of Synergistic Experts for Data-Scarcity Drug-Target Interaction Prediction
Blend the Separated: Mixture of Synergistic Experts for Data-Scarcity Drug-Target Interaction Prediction
Xinlong Zhai
Chunchen Wang
Ruijia Wang
Jiazheng Kang
Shujie Li
B. Chen
Tengfei Ma
Zikai Zhou
Cheng Yang
C. Shi
119
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Persistent Homology-induced Graph Ensembles for Time Series Regressions
Persistent Homology-induced Graph Ensembles for Time Series Regressions
Viet The Nguyen
Duy Anh Pham
An Thai Le
Jans Peter
Gunther Gust
AI4TS
185
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0
18 Mar 2025
A new graph-based surrogate model for rapid prediction of crashworthiness performance of vehicle panel components
A new graph-based surrogate model for rapid prediction of crashworthiness performance of vehicle panel components
Haoran Li
Yingxue Zhao
Haosu Zhou
Tobias Pfaff
Nan Li
72
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16 Mar 2025
Learning Privacy from Visual Entities
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Andrea Cavallaro
SSLGNN
114
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16 Mar 2025
Tensor Convolutional Network for Higher-Order Interaction Prediction in Sparse Tensors
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A. Margenot
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62
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Multi-View Node Pruning for Accurate Graph Representation
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Hanjin Kim
Seojin Kim
Jueun Choi
146
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0
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Towards Graph Foundation Models: A Transferability Perspective
Yansen Wang
Wenqi Fan
Suhang Wang
Yao Ma
88
1
0
13 Mar 2025
Predicting Chemical Reaction Outcomes Based on Electron Movements Using Machine Learning
Shuan Chen
Kye Sung Park
Taewan Kim
Sunkyu Han
Yousung Jung
88
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Beyond Atoms: Enhancing Molecular Pretrained Representations with 3D Space Modeling
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Bohang Zhang
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Siyuan Liu
Zhifeng Gao
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Inductive Spatio-Temporal Kriging with Physics-Guided Increment Training Strategy for Air Quality Inference
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Bo Hu
142
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Evidential Uncertainty Probes for Graph Neural Networks
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Kangshuo Li
Pritom Kumar Saha
Yifei Lou
Feng Chen
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169
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Q-MARL: A quantum-inspired algorithm using neural message passing for large-scale multi-agent reinforcement learning
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GNN
102
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126
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Using Subgraph GNNs for Node Classification:an Overlooked Potential Approach
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137
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Depth-Width tradeoffs in Algorithmic Reasoning of Graph Tasks with Transformers
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Amir Globerson
96
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Ziqi Gao
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İnci M. Baytaş
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Drug-Target Interaction/Affinity Prediction: Deep Learning Models and Advances Review
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Virtual Nodes Can Help: Tackling Distribution Shifts in Federated Graph Learning
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Zihan Chen
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Song Wang
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OODFedML
193
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Graph Neural Diffusion Networks for Semi-supervised Learning
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Ambuj K. Singh
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Erwin: A Tree-based Hierarchical Transformer for Large-scale Physical Systems
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MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra
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MedIm
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Position: Graph Learning Will Lose Relevance Due To Poor Benchmarks
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Mikhail Galkin
Christopher Morris
OOD
246
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Amir Globerson
184
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Democratizing Large Language Model-Based Graph Data Augmentation via Latent Knowledge Graphs
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Sampling-based Distributed Training with Message Passing Neural Network
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200
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RelGNN: Composite Message Passing for Relational Deep Learning
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Muhan Zhang
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Using Random Noise Equivariantly to Boost Graph Neural Networks Universally
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255
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A Periodic Bayesian Flow for Material Generation
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Jianbing Zhang
Hao Zhou
Wei-Ying Ma
Jingjing Liu
DiffM
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AGNNCert: Defending Graph Neural Networks against Arbitrary Perturbations with Deterministic Certification
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A Metric for the Balance of Information in Graph Learning
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