Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

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Title
InvGC: Robust Cross-Modal Retrieval by Inverse Graph Convolution Xiangru Jian Yimu Wang 33 4 0 20 Oct 2023
Generative Flow Networks as Entropy-Regularized RL D. Tiapkin Nikita Morozov Alexey Naumov Dmitry Vetrov 57 28 0 19 Oct 2023
MuseGNN: Forming Scalable, Convergent GNN Layers that Minimize a Sampling-Based Energy Haitian Jiang Renjie Liu Xiao Yan Zhenkun Cai Minjie Wang David Wipf Minjie Wang David Wipf GNN AI4CE 26 3 0 19 Oct 2023
Conformal Drug Property Prediction with Density Estimation under Covariate Shift Siddhartha Laghuvarapu Zhen Lin Jimeng Sun 28 4 0 18 Oct 2023
Building a Graph-based Deep Learning network model from captured traffic traces Carlos Güemes-Palau Miquel Ferriol Galmés A. Cabellos-Aparicio Pere Barlet-Ros GNN 47 2 0 18 Oct 2023
Self-supervision meets kernel graph neural models: From architecture to augmentations Jiawang Dan Ruofan Wu Yunpeng Liu Baokun Wang Changhua Meng ... Tianyi Zhang Ningtao Wang Xin Fu Qi Li Weiqiang Wang SSL 41 1 0 17 Oct 2023
SignGT: Signed Attention-based Graph Transformer for Graph Representation Learning Jinsong Chen Gaichao Li J. Hopcroft Kun He SLR 18 5 0 17 Oct 2023
LPFormer: An Adaptive Graph Transformer for Link Prediction Harry Shomer Yao Ma Haitao Mao Juanhui Li Bo Wu Jiliang Tang 38 7 0 17 Oct 2023
Heterogenous Memory Augmented Neural Networks Zihan Qiu Zhen Liu Shuicheng Yan Shanghang Zhang Jie Fu 22 0 0 17 Oct 2023
Exploring the Power of Graph Neural Networks in Solving Linear Optimization Problems Chendi Qian Didier Chételat Christopher Morris 54 17 0 16 Oct 2023
TacticAI: an AI assistant for football tactics Zhe Wang Petar Velickovic Daniel Hennes Nenad Tomašev Laurel Prince ... Pol Moreno N. Heess Michael Bowling Demis Hassabis K. Tuyls 61 42 0 16 Oct 2023
A Geometric Insight into Equivariant Message Passing Neural Networks on Riemannian Manifolds Ilyes Batatia 31 0 0 16 Oct 2023
Equivariant Matrix Function Neural Networks Ilyes Batatia Lars L. Schaaf Huajie Chen Gábor Csányi Christoph Ortner Felix A. Faber 45 5 0 16 Oct 2023
From Continuous Dynamics to Graph Neural Networks: Neural Diffusion and Beyond Andi Han Dai Shi Lequan Lin Junbin Gao AI4CE GNN 42 21 0 16 Oct 2023
Shape-aware Graph Spectral Learning Junjie Xu Enyan Dai Dongsheng Luo Xiang Zhang Suhang Wang 36 3 0 16 Oct 2023
Model Inversion Attacks on Homogeneous and Heterogeneous Graph Neural Networks Renyang Liu Wei Zhou Jinhong Zhang Xiaoyuan Liu Peiyuan Si Haoran Li AAML 27 0 0 15 Oct 2023
Efficient Model-Agnostic Multi-Group Equivariant Networks Razan Baltaji Sourya Basu Lav Varshney 37 1 0 14 Oct 2023
ARTree: A Deep Autoregressive Model for Phylogenetic Inference Tianyu Xie Cheng Zhang 20 4 0 14 Oct 2023
A Deep Neural Network -- Mechanistic Hybrid Model to Predict Pharmacokinetics in Rat Florian Führer Andrea Gruber Holger Diedam A. Göller Stephan Menz S. Schneckener 28 3 0 13 Oct 2023
In-Context Learning for Few-Shot Molecular Property Prediction Christopher Fifty J. Leskovec Sebastian Thrun 41 5 0 13 Oct 2023
D2 Pruning: Message Passing for Balancing Diversity and Difficulty in Data Pruning A. Maharana Prateek Yadav Mohit Bansal 32 28 0 11 Oct 2023
Enhanced sampling of Crystal Nucleation with Graph Representation Learnt Variables Ziyue Zou P. Tiwary 11 12 0 11 Oct 2023
Non-backtracking Graph Neural Networks Seonghyun Park Narae Ryu Ga-Rin Kim Dongyeop Woo Se-Young Yun SungSoo Ahn 40 4 0 11 Oct 2023
Atom-Motif Contrastive Transformer for Molecular Property Prediction Wentao Yu Shuo Chen Chen Gong Gang Niu Masashi Sugiyama ViT 50 2 0 11 Oct 2023
Molecule-Edit Templates for Efficient and Accurate Retrosynthesis Prediction Mikolaj Sacha Michal Sadowski Piotr Kozakowski Ruard van Workum Stanislaw Jastrzebski 23 1 0 11 Oct 2023
Neural Relational Inference with Fast Modular Meta-learning Ferran Alet Erica Weng Tomás Lozano Pérez L. Kaelbling 68 56 0 10 Oct 2023
Enhanced Graph Neural Networks with Ego-Centric Spectral Subgraph Embeddings Augmentation Anwar Said Mudassir Shabbir Tyler Derr W. Abbas X. Koutsoukos 29 2 0 10 Oct 2023
On the importance of catalyst-adsorbate 3D interactions for relaxed energy predictions Alvaro Carbonero Alexandre Duval Victor Schmidt Santiago Miret Alex Hernandez-Garcia Yoshua Bengio David Rolnick 43 0 0 10 Oct 2023
An Edge-Aware Graph Autoencoder Trained on Scale-Imbalanced Data for Traveling Salesman Problems Shiqing Liu Xueming Yan Yaochu Jin 49 8 0 10 Oct 2023
Supercharging Graph Transformers with Advective Diffusion Qitian Wu Chenxiao Yang Kaipeng Zeng Fan Nie AI4CE 58 5 0 10 Oct 2023
Tailoring Self-Attention for Graph via Rooted Subtrees Siyuan Huang Yunchong Song Jiayue Zhou Zhouhan Lin 35 8 0 08 Oct 2023
Physics-aware Machine Learning Revolutionizes Scientific Paradigm for Machine Learning and Process-based Hydrology Qingsong Xu Yilei Shi Jonathan Bamber Ye Tuo Ralf Ludwig Xiao Xiang Zhu AI4CE 40 10 0 08 Oct 2023
Beyond Text: A Deep Dive into Large Language Models' Ability on Understanding Graph Data Yuntong Hu Zhengwu Zhang Liang Zhao GNN 34 23 0 07 Oct 2023
SlotGNN: Unsupervised Discovery of Multi-Object Representations and Visual Dynamics Alireza Rezazadeh Athreyi Badithela Karthik Desingh Changhyun Choi 34 2 0 06 Oct 2023
Graph learning in robotics: a survey Francesca Pistilli Giuseppe Averta AI4CE GNN 36 7 0 06 Oct 2023
On the Two Sides of Redundancy in Graph Neural Networks Vidya Sagar Sharma Samir Moustafa Johannes Langguth Wilfried N. Gansterer Nils M. Kriege 37 1 0 06 Oct 2023
Perfect Alignment May be Poisonous to Graph Contrastive Learning Jingyu Liu Huayi Tang Yong Liu 33 2 0 06 Oct 2023
Thought Propagation: An Analogical Approach to Complex Reasoning with Large Language Models Junchi Yu Ran He Rex Ying LRM 66 26 0 06 Oct 2023
Machine learning the interaction network in coupled dynamical systems Pawan R. Bhure M. S. Santhanam 23 0 0 05 Oct 2023
Learning Energy Decompositions for Partial Inference of GFlowNets Hyosoon Jang Minsu Kim SungSoo Ahn 38 19 0 05 Oct 2023
Fragment-based Pretraining and Finetuning on Molecular Graphs Kha-Dinh Luong Ambuj Singh AI4CE 35 12 0 05 Oct 2023
Learning Hierarchical Relational Representations through Relational Convolutions Awni Altabaa John Lafferty 33 2 0 05 Oct 2023
Deep reinforcement learning for machine scheduling: Methodology, the state-of-the-art, and future directions Maziyar Khadivi Todd Charter Marjan Yaghoubi Masoud Jalayer Maryam Ahang Ardeshir Shojaeinasab Homayoun Najjaran 40 11 0 04 Oct 2023
Towards out-of-distribution generalizable predictions of chemical kinetics properties Zihao Wang Yongqiang Chen Yang Duan Weijiang Li Bo Han James Cheng Yangqiu Song OOD 33 6 0 04 Oct 2023
Fast, Expressive SE $(n)$ Equivariant Networks through Weight-Sharing in Position-Orientation Space Erik J. Bekkers Sharvaree P. Vadgama Rob D. Hesselink P. A. V. D. Linden David W. Romero 30 25 0 04 Oct 2023
Spline-based neural network interatomic potentials: blending classical and machine learning models Joshua A Vita D. Trinkle 22 2 0 04 Oct 2023
Clustering-based Image-Text Graph Matching for Domain Generalization Nokyung Park Daewon Chae Jeongyong Shim Sangpil Kim Eun-Sol Kim Jinkyu Kim OOD 33 1 0 04 Oct 2023
Neural Bayes Estimators for Irregular Spatial Data using Graph Neural Networks Matthew Sainsbury-Dale A. Zammit‐Mangion J. Richards Raphael Huser 41 15 0 04 Oct 2023
Probabilistically Rewired Message-Passing Neural Networks Chendi Qian Andrei Manolache Kareem Ahmed Zhe Zeng Guy Van den Broeck Mathias Niepert Christopher Morris 44 12 0 03 Oct 2023
Transformers are efficient hierarchical chemical graph learners Zihan Pengmei Zimu Li Chih-chan Tien Risi Kondor Aaron R Dinner GNN 23 1 0 02 Oct 2023