MGCVAE: Multi-objective Inverse Design via Molecular Graph Conditional Variational Autoencoder

14 February 2022

Papers citing "MGCVAE: Multi-objective Inverse Design via Molecular Graph Conditional Variational Autoencoder"

17 / 17 papers shown

Title
MetaMolGen: A Neural Graph Motif Generation Model for De Novo Molecular Design Zimo Yan Jie Zhang Zheng Xie Chang-rui Liu Y. Liu Yiping Song 34 0 0 22 Apr 2025
Towards Unified Latent Space for 3D Molecular Latent Diffusion Modeling Yanchen Luo Zhiyuan Liu Yi Zhao Sihang Li Kenji Kawaguchi Tat-Seng Chua X. Wang MedIm 59 0 0 19 Mar 2025
Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced Tabletability Nina Gubina Andrei Dmitrenko Gleb Solovev Lyubov Yamshchikova Oleg Petrov Ivan Lebedev N. Serov Grigorii Kirgizov Nikolay Nikitin Vladimir Vinogradov 21 0 0 22 Oct 2024
Text-guided Diffusion Model for 3D Molecule Generation Yanchen Luo Junfeng Fang Sihang Li Zhiyuan Liu Jiancan Wu An Zhang Wenjie Du Xiang Wang 29 6 0 04 Oct 2024
Cometh: A continuous-time discrete-state graph diffusion model Antoine Siraudin Fragkiskos D. Malliaros Christopher Morris 29 3 0 10 Jun 2024
Graph Diffusion Policy Optimization Yijing Liu Chao Du Tianyu Pang Chongxuan Li Wei Chen Min-Bin Lin 27 7 0 26 Feb 2024
LLamol: A Dynamic Multi-Conditional Generative Transformer for De Novo Molecular Design Niklas Dobberstein Astrid Maass J. Hamaekers 17 5 0 24 Nov 2023
Deep Demixing: Reconstructing the Evolution of Network Epidemics Boning Li Gojko Cutura A. Swami Santiago Segarra 10 0 0 11 Jun 2023
Balancing Exploration and Exploitation: Disentangled $β$ -CVAE in De Novo Drug Design Guang Jun Nicholas Ang Deanne Chin Bingquan Shen 20 0 0 02 Jun 2023
IDToolkit: A Toolkit for Benchmarking and Developing Inverse Design Algorithms in Nanophotonics Jia-Qi Yang Yucheng Xu Jianwei Shen Ke-Bin Fan De-Chuan Zhan Yang Yang 20 1 0 30 May 2023
AmorProt: Amino Acid Molecular Fingerprints Repurposing based Protein Fingerprint Myeong-Sung Lee K. Min 11 1 0 27 Mar 2023
Molecule optimization via multi-objective evolutionary in implicit chemical space Xin Xia Yansen Su Chunhou Zheng Xiangxiang Zeng 23 1 0 17 Dec 2022
Computer-Aided Multi-Objective Optimization in Small Molecule Discovery Jenna C. Fromer Connor W. Coley 19 66 0 13 Oct 2022
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 41 20 0 12 Sep 2022
A Molecular Multimodal Foundation Model Associating Molecule Graphs with Natural Language Bing-Huang Su Dazhao Du Zhao-Qing Yang Yujie Zhou Jiangmeng Li Anyi Rao Haoran Sun Zhiwu Lu Ji-Rong Wen 42 107 0 12 Sep 2022
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 189 884 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