Ishan-Kumar2 / Molecular_VAE_PytorchLinks
PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
☆33Updated 4 years ago
Alternatives and similar repositories for Molecular_VAE_Pytorch
Users that are interested in Molecular_VAE_Pytorch are comparing it to the libraries listed below
Sorting:
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆67Updated 4 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆49Updated 3 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 4 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- MCMG_V1☆75Updated 2 years ago
- The implementation of Modof for Molecule Optimization☆30Updated 2 years ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆45Updated 5 months ago
- ☆26Updated last year
- Molecular Structure Generation☆32Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated last year
- Molecular SMILE generation with recurrent neural networks☆20Updated 4 months ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 5 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- ☆37Updated 7 months ago
- graph generative model for molecule☆40Updated 5 years ago
- ☆64Updated 2 years ago
- ☆24Updated last year
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆42Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆34Updated 3 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆24Updated 2 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆64Updated last week
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆24Updated last year
- ☆17Updated 2 years ago
- ☆21Updated 3 years ago
- ☆93Updated 2 years ago
- ☆60Updated 3 years ago
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆52Updated 5 years ago