Optimizing OOD Detection in Molecular Graphs: A Novel Approach with Diffusion Models

24 April 2024

Papers citing "Optimizing OOD Detection in Molecular Graphs: A Novel Approach with Diffusion Models"

21 / 21 papers shown

Title
SpectralGap: Graph-Level Out-of-Distribution Detection via Laplacian Eigenvalue Gaps Jiawei Gu Ziyue Qiao Zechao Li 116 0 0 21 May 2025
GOLD: Graph Out-of-Distribution Detection via Implicit Adversarial Latent Generation Danny Wang Ruihong Qiu Guangdong Bai Zi Huang 323 2 0 09 Feb 2025
Mamba-Based Graph Convolutional Networks: Tackling Over-smoothing with Selective State Space Xin He Yansen Wang Wenqi Fan Xu Shen Xin Juan Rui Miao Xin Wang 142 1 0 26 Jan 2025
Unifying Unsupervised Graph-Level Anomaly Detection and Out-of-Distribution Detection: A Benchmark Yili Wang Yixin Liu Xu Shen Chenyu Li Kaize Ding Rui Miao Ying Wang Shirui Pan Xin Wang 104 10 0 21 Jun 2024
DiffGuard: Semantic Mismatch-Guided Out-of-Distribution Detection using Pre-trained Diffusion Models Ruiyuan Gao Chenchen Zhao Lanqing Hong Q. Xu 69 18 0 15 Aug 2023
Efficient and Degree-Guided Graph Generation via Discrete Diffusion Modeling Xiaohui Chen Jiaxing He Xuhong Han Liping Liu DiffM 59 53 0 06 May 2023
GOOD: A Graph Out-of-Distribution Benchmark Shurui Gui Xiner Li Limei Wang Shuiwang Ji OOD 73 121 0 16 Jun 2022
How Powerful are K-hop Message Passing Graph Neural Networks Jiarui Feng Yixin Chen Fuhai Li Anindya Sarkar Muhan Zhang 43 103 0 26 May 2022
Orthogonal Graph Neural Networks Kai Guo Kaixiong Zhou Xia Hu Yu Li Yi Chang Xin Wang 69 34 0 23 Sep 2021
Adaptive Label Smoothing To Regularize Large-Scale Graph Training Kaixiong Zhou Ninghao Liu Fan Yang Zirui Liu Rui Chen Li Li Soo-Hyun Choi Xia Hu AI4CE 44 19 0 30 Aug 2021
Dirichlet Energy Constrained Learning for Deep Graph Neural Networks Kaixiong Zhou Xiao Shi Huang Daochen Zha Rui Chen Li Li Soo-Hyun Choi Xia Hu GNN AI4CE 63 116 0 06 Jul 2021
BernNet: Learning Arbitrary Graph Spectral Filters via Bernstein Approximation Mingguo He Zhewei Wei Zengfeng Huang Hongteng Xu 108 226 0 21 Jun 2021
MolGrow: A Graph Normalizing Flow for Hierarchical Molecular Generation Maksim Kuznetsov Daniil Polykovskiy 52 43 0 03 Feb 2021
Maximum Likelihood Training of Score-Based Diffusion Models Yang Song Conor Durkan Iain Murray Stefano Ermon DiffM 141 663 0 22 Jan 2021
Line Graph Neural Networks for Link Prediction Lei Cai Jundong Li Jie Wang Shuiwang Ji GNN 198 200 0 20 Oct 2020
Towards Deeper Graph Neural Networks with Differentiable Group Normalization Kaixiong Zhou Xiao Huang Yuening Li Daochen Zha Rui Chen Xia Hu 120 205 0 12 Jun 2020
How Powerful are Graph Neural Networks? Keyulu Xu Weihua Hu J. Leskovec Stefanie Jegelka GNN 238 7,642 0 01 Oct 2018
Optimal Transport for structured data with application on graphs Titouan Vayer Laetitia Chapel Rémi Flamary R. Tavenard Nicolas Courty OT 63 273 0 23 May 2018
Inductive Representation Learning on Large Graphs William L. Hamilton Z. Ying J. Leskovec 503 15,232 0 07 Jun 2017
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 593 7,443 0 04 Apr 2017
Semi-Supervised Classification with Graph Convolutional Networks Thomas Kipf Max Welling GNN SSL 617 29,051 0 09 Sep 2016