MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization

MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization

5 October 2020

Jimeng Sun

Papers citing "MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization"

16 / 16 papers shown

Title
Structure-based Drug Design Benchmark: Do 3D Methods Really Dominate? Kangyu Zheng Yingzhou Lu Zaixi Zhang Zhongwei Wan Yao Ma Marinka Zitnik Tianfan Fu ELM 32 6 0 04 Jun 2024
Molecule optimization via multi-objective evolutionary in implicit chemical space Xin Xia Yansen Su Chunhou Zheng Xiangxiang Zeng 31 1 0 17 Dec 2022
Reinforced Genetic Algorithm for Structure-based Drug Design Tianfan Fu Wenhao Gao Connor W. Coley Jimeng Sun 25 51 0 28 Nov 2022
Computer-Aided Multi-Objective Optimization in Small Molecule Discovery Jenna C. Fromer Connor W. Coley 21 67 0 13 Oct 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
ADBench: Anomaly Detection Benchmark Songqiao Han Xiyang Hu Hailiang Huang Mingqi Jiang Yue Zhao OOD 38 295 0 19 Jun 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
Accelerating Bayesian Optimization for Biological Sequence Design with Denoising Autoencoders Samuel Stanton Wesley J. Maddox Nate Gruver Phillip M. Maffettone E. Delaney Peyton Greenside A. Wilson BDL 31 89 0 23 Mar 2022
Disentangled Spatiotemporal Graph Generative Models Yuanqi Du Xiaojie Guo Hengning Cao Yanfang Ye Liang Zhao 25 21 0 28 Feb 2022
Interpretable Molecular Graph Generation via Monotonic Constraints Yuanqi Du Xiaojie Guo Amarda Shehu Liang Zhao 63 19 0 28 Feb 2022
ECOD: Unsupervised Outlier Detection Using Empirical Cumulative Distribution Functions Zheng Li Yue Zhao Xiyang Hu N. Botta C. Ionescu George H. Chen 27 281 0 02 Jan 2022
Approximate Inference via Clustering Qianqian Song 29 0 0 28 Nov 2021
Differentiable Scaffolding Tree for Molecular Optimization Tianfan Fu Wenhao Gao Cao Xiao Jacob Yasonik Connor W. Coley Jimeng Sun 25 75 0 22 Sep 2021
HINT: Hierarchical Interaction Network for Trial Outcome Prediction Leveraging Web Data Tianfan Fu Kexin Huang Cao Xiao Lucas Glass Jimeng Sun 23 59 0 08 Feb 2021
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 203 885 0 07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 224 1,338 0 12 Feb 2018