kevinid / molecule_generator
Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)
☆137Updated 6 years ago
Alternatives and similar repositories for molecule_generator:
Users that are interested in molecule_generator are comparing it to the libraries listed below
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆147Updated 2 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆148Updated 6 years ago
- Code repo for optimizing distributions of molecules.☆130Updated 5 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆103Updated 3 years ago
- Baselines models for GuacaMol benchmarks☆137Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆198Updated 4 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆92Updated 5 years ago
- Template-free prediction of organic reaction outcomes☆154Updated 5 years ago
- ☆179Updated 2 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆77Updated last year
- ☆85Updated 7 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆125Updated 2 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆66Updated 3 years ago
- Novel molecules from a reference shape!☆84Updated last year
- ☆68Updated 2 years ago
- ☆124Updated 2 years ago
- ☆96Updated 4 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆251Updated 4 months ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆77Updated 3 years ago
- ☆49Updated 7 years ago
- MCMG_V1☆71Updated 2 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆231Updated 2 years ago
- ☆113Updated 6 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆156Updated last year
- Graph neural network (GNN) for molecular property prediction (3D structure)☆97Updated 4 years ago
- graph generative model for molecule☆39Updated 5 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆79Updated 4 years ago