jkwang93 / MCMGLinks
MCMG_V1
☆75Updated 2 years ago
Alternatives and similar repositories for MCMG
Users that are interested in MCMG are comparing it to the libraries listed below
Sorting:
- ☆60Updated 2 years ago
- graph generative model for molecule☆39Updated 5 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆41Updated last year
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 3 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- 3D_Molecular_Generation☆99Updated 9 months ago
- ☆128Updated 2 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Updated 5 years ago
- The implementation of Modof for Molecule Optimization☆28Updated 2 years ago
- ☆64Updated 4 years ago
- MGA☆44Updated 4 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆48Updated 2 years ago
- ☆161Updated 2 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- ☆56Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆86Updated last year
- RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative …☆76Updated last year
- ☆21Updated 3 years ago
- ☆67Updated 3 years ago
- ☆60Updated last year
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- ☆35Updated 5 months ago
- ☆70Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆64Updated last year
- ☆167Updated 3 years ago
- ☆23Updated 2 years ago
- ☆67Updated 5 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆193Updated 2 years ago