GraphEBM: Molecular Graph Generation with Energy-Based Models

31 January 2021

Papers citing "GraphEBM: Molecular Graph Generation with Energy-Based Models"

21 / 21 papers shown

Title
Incorporating Inductive Biases to Energy-based Generative Models Yukun Li Li-Ping Liu 44 0 0 02 May 2025
Decoupled Graph Energy-based Model for Node Out-of-Distribution Detection on Heterophilic Graphs Yuhan Chen Yihong Luo Yifan Song Pengwen Dai Jing Tang Xiaochun Cao OODD 37 1 0 25 Feb 2025
Towards Efficient Molecular Property Optimization with Graph Energy Based Models Luca Miglior Lorenzo Simone Marco Podda Davide Bacciu AI4CE 64 0 0 17 Feb 2025
HOG-Diff: Higher-Order Guided Diffusion for Graph Generation Yiming Huang Tolga Birdal DiffM 76 0 0 06 Feb 2025
Genetic algorithms are strong baselines for molecule generation Austin Tripp José Miguel Hernández-Lobato 30 16 0 13 Oct 2023
DiffBP: Generative Diffusion of 3D Molecules for Target Protein Binding Haitao Lin Yufei Huang Odin Zhang Siqi Ma Meng Liu X. Li Lirong Wu Shuiwang Ji Tingjun Hou Stan Z. Li DiffM 16 60 0 21 Nov 2022
Fast Graph Generation via Spectral Diffusion Tianze Luo Zhanfeng Mo Sinno Jialin Pan DiffM 13 22 0 16 Nov 2022
Controllable Data Generation by Deep Learning: A Review Shiyu Wang Yuanqi Du Xiaojie Guo Bo Pan Zhaohui Qin Liang Zhao 29 28 0 19 Jul 2022
SPECTRE: Spectral Conditioning Helps to Overcome the Expressivity Limits of One-shot Graph Generators Karolis Martinkus Andreas Loukas Nathanael Perraudin Roger Wattenhofer 25 66 0 04 Apr 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 19 86 0 28 Mar 2022
A Survey on Deep Graph Generation: Methods and Applications Yanqiao Zhu Yuanqi Du Yinkai Wang Yichen Xu Jieyu Zhang Qiang Liu Shu Wu 3DV GNN 26 67 0 13 Mar 2022
Score-based Generative Modeling of Graphs via the System of Stochastic Differential Equations Jaehyeong Jo Seul Lee Sung Ju Hwang DiffM 14 207 0 05 Feb 2022
Top-N: Equivariant set and graph generation without exchangeability Clément Vignac P. Frossard BDL 63 34 0 05 Oct 2021
Differentiable Scaffolding Tree for Molecular Optimization Tianfan Fu Wenhao Gao Cao Xiao Jacob Yasonik Connor W. Coley Jimeng Sun 18 74 0 22 Sep 2021
Geometric learning of the conformational dynamics of molecules using dynamic graph neural networks Michael Ashby Jenna A. Bilbrey 15 4 0 24 Jun 2021
Line Graph Neural Networks for Link Prediction Lei Cai Jundong Li Jie Wang Shuiwang Ji GNN 132 195 0 20 Oct 2020
Representation Learning on Graphs with Jumping Knowledge Networks Keyulu Xu Chengtao Li Yonglong Tian Tomohiro Sonobe Ken-ichi Kawarabayashi Stefanie Jegelka GNN 229 1,935 0 09 Jun 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 186 884 0 07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 219 1,332 0 12 Feb 2018
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 162 1,766 0 02 Mar 2017
Geometric deep learning on graphs and manifolds using mixture model CNNs Federico Monti Davide Boscaini Jonathan Masci Emanuele Rodolà Jan Svoboda M. Bronstein GNN 234 1,809 0 25 Nov 2016