Mol-CycleGAN - a generative model for molecular optimization

6 February 2019

Papers citing "Mol-CycleGAN - a generative model for molecular optimization"

25 / 25 papers shown

Title
A Comprehensive Benchmarking Platform for Deep Generative Models in Molecular Design Adarsh Singh ELM 16 0 0 19 May 2025
ArtFormer: Controllable Generation of Diverse 3D Articulated Objects Jiayi Su Youhe Feng Zheng Li Jinhua Song Yangfan He Botao Ren Botian Xu AI4CE 91 2 0 10 Dec 2024
Repurformer: Transformers for Repurposing-Aware Molecule Generation Changhun Lee Gyumin Lee 52 0 0 16 Jul 2024
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets Piotr Gaiñski Michał Koziarski Krzysztof Maziarz Marwin H. S. Segler Jacek Tabor Marek Śmieja 52 3 0 26 Jun 2024
GP-MoLFormer: A Foundation Model For Molecular Generation Jerret Ross Brian M. Belgodere Samuel C. Hoffman Vijil Chenthamarakshan Youssef Mroueh Payel Das Payel Das 38 5 0 04 Apr 2024
Generative AI and Process Systems Engineering: The Next Frontier Benjamin Decardi-Nelson Abdulelah S. Alshehri Akshay Ajagekar Fengqi You AI4CE LLMAG 29 24 0 15 Feb 2024
Statistically Optimal Generative Modeling with Maximum Deviation from the Empirical Distribution Elen Vardanyan Sona Hunanyan T. Galstyan A. Minasyan A. Dalalyan 37 2 0 31 Jul 2023
ChiENN: Embracing Molecular Chirality with Graph Neural Networks Piotr Gaiñski Michał Koziarski Jacek Tabor Marek Śmieja GNN 34 3 0 05 Jul 2023
Molecule optimization via multi-objective evolutionary in implicit chemical space Xin Xia Yansen Su Chunhou Zheng Xiangxiang Zeng 36 1 0 17 Dec 2022
Toward Human-AI Co-creation to Accelerate Material Discovery Dmitry Zubarev C. Mendes E. V. Brazil Renato F. G. Cerqueira Kristin Schmidt V. Segura J. Ferreira Daniel P. Sanders 15 0 0 05 Nov 2022
Modular Flows: Differential Molecular Generation Yogesh Verma Samuel Kaski Markus Heinonen Vikas K. Garg 29 14 0 12 Oct 2022
A biologically-inspired multi-modal evaluation of molecular generative machine learning E. Vinogradova Abay Artykbayev Alisher Amanatay Mukhamejan Karatayev Maxim Mametkulov ... K. Pats Rustam Zhumagambetov Ferdinand Molnár Vsevolod A. Peshkov S. Fazli ELM 23 0 0 20 Aug 2022
Conditional $β$ -VAE for De Novo Molecular Generation Ryan J. Richards A. Groener BDL DRL 24 10 0 01 May 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 31 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 31 67 0 13 Mar 2022
Learning to Discover Medicines T. Nguyen Thin Nguyen T. Tran 32 1 0 14 Feb 2022
MGCVAE: Multi-objective Inverse Design via Molecular Graph Conditional Variational Autoencoder Myeong-Sung Lee K. Min 33 41 0 14 Feb 2022
PluGeN: Multi-Label Conditional Generation From Pre-Trained Models Maciej Wołczyk Magdalena Proszewska Lukasz Maziarka Maciej Ziȩba Patryk Wielopolski Rafał Kurczab Marek Śmieja DRL 27 5 0 18 Sep 2021
JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design AkshatKumar Nigam R. Pollice Alán Aspuru-Guzik 29 51 0 07 Jun 2021
Polygrammar: Grammar for Digital Polymer Representation and Generation Minghao Guo Wan Shou L. Makatura Timothy Erps Michael Foshey Wojciech Matusik 32 24 0 05 May 2021
A Systematic Survey on Deep Generative Models for Graph Generation Xiaojie Guo Liang Zhao MedIm 44 147 0 13 Jul 2020
Deep Learning and Knowledge-Based Methods for Computer Aided Molecular Design -- Toward a Unified Approach: State-of-the-Art and Future Directions Abdulelah S. Alshehri R. Gani Fengqi You AI4CE 30 83 0 18 May 2020
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 206 885 0 07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 224 1,340 0 12 Feb 2018
Constrained Bayesian Optimization for Automatic Chemical Design Ryan-Rhys Griffiths José Miguel Hernández-Lobato BDL 39 76 0 16 Sep 2017