topazape / molecular-VAE
Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules
☆46Updated 4 years ago
Alternatives and similar repositories for molecular-VAE:
Users that are interested in molecular-VAE are comparing it to the libraries listed below
- ☆68Updated 2 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆66Updated 2 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆66Updated 4 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆53Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆60Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 3 years ago
- ☆71Updated 2 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 4 years ago
- ☆63Updated 6 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆77Updated 4 years ago
- ☆32Updated 3 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆77Updated last year
- ☆67Updated 4 years ago
- ☆53Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago
- graph generative model for molecule☆39Updated 5 years ago
- Novel molecules from a reference shape!☆84Updated last year
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Updated 3 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- ☆25Updated 4 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆52Updated last year
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆104Updated 3 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 3 years ago
- ☆87Updated 2 years ago
- generative model for drug discovery☆59Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- ☆55Updated last year