Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

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Title
AUGUR, A flexible and efficient optimization algorithm for identification of optimal adsorption sites I. Kouroudis Poonam Neel Misciaci Felix Mayr Leon Müller Zhaosu Gu A. Gagliardi 29 0 0 24 Sep 2024
Symmetries and Expressive Requirements for Learning General Policies Dominik Drexler Simon Ståhlberg Blai Bonet Hector Geffner 34 0 0 24 Sep 2024
Dumpling GNN: Hybrid GNN Enables Better ADC Payload Activity Prediction Based on Chemical Structure Shengjie Xu Lingxi Xie 23 0 0 23 Sep 2024
Curb Your Attention: Causal Attention Gating for Robust Trajectory Prediction in Autonomous Driving Ehsan Ahmadi Ray Coden Mercurius Soheil Alizadeh K. Rezaee Amir Rasouli AAML 41 0 0 23 Sep 2024
TabGraphs: A Benchmark and Strong Baselines for Learning on Graphs with Tabular Node Features Gleb Bazhenov Oleg Platonov Liudmila Prokhorenkova LMTD 26 1 0 22 Sep 2024
Mitigating Exposure Bias in Score-Based Generation of Molecular Conformations Sijia Wang Chen Wang Zhenhao Zhao Jiqiang Zhang Weiran Cai 26 0 0 21 Sep 2024
Learning to Simulate Aerosol Dynamics with Graph Neural Networks Fabiana Ferracina Payton Beeler M. Halappanavar Bala Krishnamoorthy Marco Minutoli Laura Fierce 23 0 0 20 Sep 2024
KnowFormer: Revisiting Transformers for Knowledge Graph Reasoning Junnan Liu Qianren Mao Weifeng Jiang Jianxin Li 35 0 0 19 Sep 2024
Efficient Data Subset Selection to Generalize Training Across Models: Transductive and Inductive Networks Eeshaan Jain Tushar Nandy Gaurav Aggarwal Ashish Tendulkar Rishabh K. Iyer A. De 40 11 0 18 Sep 2024
Symmetry-Enriched Learning: A Category-Theoretic Framework for Robust Machine Learning Models Ronald Katende AAML 19 0 0 18 Sep 2024
Graph Neural Network-State Predictive Information Bottleneck (GNN-SPIB) approach for learning molecular thermodynamics and kinetics Ziyue Zou Dedi Wang P. Tiwary AI4CE 24 0 0 18 Sep 2024
PieClam: A Universal Graph Autoencoder Based on Overlapping Inclusive and Exclusive Communities Daniel Zilberg Ron Levie 36 0 0 18 Sep 2024
Preventing Representational Rank Collapse in MPNNs by Splitting the Computational Graph Andreas Roth Franka Bause Nils M. Kriege Thomas Liebig 35 3 0 17 Sep 2024
Contrasformer: A Brain Network Contrastive Transformer for Neurodegenerative Condition Identification Jiaxing Xu Kai He Mengcheng Lan Qingtian Bian Wei Li Tieying Li Litong Feng Miao Qiao MedIm 23 3 0 17 Sep 2024
Sparks of Artificial General Intelligence(AGI) in Semiconductor Material Science: Early Explorations into the Next Frontier of Generative AI-Assisted Electron Micrograph Analysis Sakhinana Sagar Srinivas Geethan Sannidhi Sreeja Gangasani Chidaksh Ravuru Venkataramana Runkana 33 0 0 17 Sep 2024
Signed Graph Autoencoder for Explainable and Polarization-Aware Network Embeddings Nikolaos Nakis Chrysoula Kosma Giannis Nikolentzos Michalis Chatzianastasis Iakovos Evdaimon Michalis Vazirgiannis 46 1 0 16 Sep 2024
CliquePH: Higher-Order Information for Graph Neural Networks through Persistent Homology on Clique Graphs Davide Buffelli Farzin Soleymani Bastian Alexander Rieck GNN 20 0 0 12 Sep 2024
Heterogeneous Sheaf Neural Networks Luke Braithwaite Iulia Duta Pietro Liò 30 1 0 12 Sep 2024
Mesh-based Super-Resolution of Fluid Flows with Multiscale Graph Neural Networks Shivam Barwey Pinaki Pal Saumil Patel Riccardo Balin Bethany Lusch V. Vishwanath R. Maulik R. Balakrishnan AI4CE 104 0 0 12 Sep 2024
Mixture of Scope Experts at Test: Generalizing Deeper Graph Neural Networks with Shallow Variants Gangda Deng Hongkuan Zhou R. Kannan Viktor Prasanna 38 0 0 11 Sep 2024
Neural Laplacian Operator for 3D Point Clouds Bo Pang Zhongtian Zheng Yilong Li Guoping Wang Peng-Shuai Wang 3DPC 32 2 0 10 Sep 2024
D3-GNN: Dynamic Distributed Dataflow for Streaming Graph Neural Networks Rustam Guliyev Aparajita Haldar Hakan Ferhatosmanoglu GNN 36 1 0 10 Sep 2024
PharmacoMatch: Efficient 3D Pharmacophore Screening via Neural Subgraph Matching Daniel Rose O. Wieder T. Seidel Thierry Langer 27 0 0 10 Sep 2024
HyperSMOTE: A Hypergraph-based Oversampling Approach for Imbalanced Node Classifications Ziming Zhao Tiehua Zhang Zijian Yi Zhishu Shen 28 0 0 09 Sep 2024
Re-evaluating the Advancements of Heterophilic Graph Learning Sitao Luan Qincheng Lu Chenqing Hua Xinyu Wang Jiaqi Zhu Xiao-Wen Chang 57 2 0 09 Sep 2024
Efficient Training of Transformers for Molecule Property Prediction on Small-scale Datasets Shivesh Prakash 33 0 0 07 Sep 2024
Solving Stochastic Orienteering Problems with Chance Constraints Using a GNN Powered Monte Carlo Tree Search Marcos Abel Zuzuárregui Stefano Carpin 18 0 0 06 Sep 2024
On the design space between molecular mechanics and machine learning force fields Yuanqing Wang Kenichiro Takaba Michael S. Chen Marcus Wieder Yuzhi Xu ... Kyunghyun Cho Joe G. Greener Peter K. Eastman Stefano Martiniani M. Tuckerman AI4CE 42 4 0 03 Sep 2024
Debiasing Graph Representation Learning based on Information Bottleneck Ziyi Zhang Mingxuan Ouyang Wanyu Lin Hao Lan Lei Yang FaML 33 0 0 02 Sep 2024
Beyond Efficiency: Molecular Data Pruning for Enhanced Generalization Dingshuo Chen Zhixun Li Yuyan Ni Guibin Zhang Ding Wang Qiang Liu Shu Wu Jeffrey Xu Yu Liang Wang 49 4 0 02 Sep 2024
MaskMol: Knowledge-guided Molecular Image Pre-Training Framework for Activity Cliffs Zhixiang Cheng Hongxin Xiang Pengsen Ma Li Zeng Xin Jin ... Yang Deng Bosheng Song Xinxin Feng Changhui Deng Xiangxiang Zeng 28 0 0 02 Sep 2024
GSpect: Spectral Filtering for Cross-Scale Graph Classification Xinming Zhang Wenchuan Yang Jiawei Feng Bitao Dai Tianci Bu Xin Lu 30 1 0 31 Aug 2024
Towards Symbolic XAI -- Explanation Through Human Understandable Logical Relationships Between Features Thomas Schnake Farnoush Rezaei Jafaria Jonas Lederer Ping Xiong Shinichi Nakajima Stefan Gugler G. Montavon Klaus-Robert Müller 43 4 0 30 Aug 2024
GSTAM: Efficient Graph Distillation with Structural Attention-Matching Arash Rasti-Meymandi A. Sajedi Zhaopan Xu Konstantinos N. Plataniotis 26 0 0 29 Aug 2024
TempoKGAT: A Novel Graph Attention Network Approach for Temporal Graph Analysis Lena Sasal Daniel Busby Abdenour Hadid 32 1 0 29 Aug 2024
Do Graph Neural Networks Work for High Entropy Alloys? Hengrui Zhang Ruishu Huang Jie Chen J. Rondinelli Wei Chen AI4CE 24 2 0 29 Aug 2024
Parameter-Efficient Quantized Mixture-of-Experts Meets Vision-Language Instruction Tuning for Semiconductor Electron Micrograph Analysis Sakhinana Sagar Srinivas Chidaksh Ravuru Geethan Sannidhi Venkataramana Runkana 43 0 0 27 Aug 2024
Multi-Modal Instruction-Tuning Small-Scale Language-and-Vision Assistant for Semiconductor Electron Micrograph Analysis Sakhinana Sagar Srinivas Geethan Sannidhi Venkataramana Runkana 38 1 0 27 Aug 2024
Cross-Modal Learning for Chemistry Property Prediction: Large Language Models Meet Graph Machine Learning Sakhinana Sagar Srinivas Venkataramana Runkana AI4CE 38 1 0 27 Aug 2024
Towards Graph Prompt Learning: A Survey and Beyond Qingqing Long Yuchen Yan Peiyan Zhang Chen Fang Wentao Cui ... Shiyue Jiang Zheng Fang Chong Chen Xian-Sheng Hua Yuanchun Zhou AI4CE 39 0 0 26 Aug 2024
Meta Flow Matching: Integrating Vector Fields on the Wasserstein Manifold Lazar Atanackovic Xi Zhang Brandon Amos Mathieu Blanchette Leo J. Lee Yoshua Bengio Alexander Tong Kirill Neklyudov 39 5 0 26 Aug 2024
Optimizing Luxury Vehicle Dealership Networks: A Graph Neural Network Approach to Site Selection Luca Silvano Carocci Qiwei Han 21 0 0 25 Aug 2024
CodeGraph: Enhancing Graph Reasoning of LLMs with Code Qiaolong Cai Zhaowei Wang Shizhe Diao James Kwok Yangqiu Song LRM 51 2 0 25 Aug 2024
RoCP-GNN: Robust Conformal Prediction for Graph Neural Networks in Node-Classification S. Akansha 40 0 0 25 Aug 2024
Hierarchical Network Fusion for Multi-Modal Electron Micrograph Representation Learning with Foundational Large Language Models Sakhinana Sagar Srinivas Geethan Sannidhi Venkataramana Runkana 35 0 0 24 Aug 2024
Preliminary Investigations of a Multi-Faceted Robust and Synergistic Approach in Semiconductor Electron Micrograph Analysis: Integrating Vision Transformers with Large Language and Multimodal Models Sakhinana Sagar Srinivas Geethan Sannidhi Sreeja Gangasani Chidaksh Ravuru Venkataramana Runkana 32 0 0 24 Aug 2024
Foundational Model for Electron Micrograph Analysis: Instruction-Tuning Small-Scale Language-and-Vision Assistant for Enterprise Adoption Sakhinana Sagar Srinivas Chidaksh Ravuru Geethan Sannidhi Venkataramana Runkana 41 0 0 23 Aug 2024
DrugAgent: Multi-Agent Large Language Model-Based Reasoning for Drug-Target Interaction Prediction Yoshitaka Inoue Tianci Song Tianfan Fu Augustin Luna Tianfan Fu LLMAG 41 0 0 23 Aug 2024
Contrastive Representation Learning for Dynamic Link Prediction in Temporal Networks Amirhossein Nouranizadeh Fatemeh Tabatabaei Far Mohammad Rahmati AI4TS 32 1 0 22 Aug 2024
Advanced atom-level representations for protein flexibility prediction utilizing graph neural networks Sina Sarparast Aldo Zaimi Maximilian Ebert Michael-Rock Goldsmith AI4CE 35 0 0 22 Aug 2024