kevinid / molecule_generatorLinks
Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)
☆138Updated 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
Sorting:
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆155Updated 6 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- Template-free prediction of organic reaction outcomes☆154Updated 5 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆77Updated 6 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆158Updated 2 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆105Updated 3 years ago
- Code repo for optimizing distributions of molecules.☆126Updated 6 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆79Updated 2 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Novel molecules from a reference shape!☆83Updated last year
- ☆186Updated 2 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆201Updated 4 years ago
- Baselines models for GuacaMol benchmarks☆141Updated last year
- ☆85Updated 7 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆166Updated last year
- Graph neural network (GNN) for molecular property prediction (3D structure)☆99Updated 4 years ago
- ☆49Updated 7 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- ☆113Updated 7 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆129Updated 2 years ago
- ☆128Updated 2 years ago
- ☆67Updated 3 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆81Updated 5 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- ☆67Updated 5 years ago
- 3D molecular fingerprints☆132Updated 6 months ago
- ☆96Updated 5 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆243Updated 3 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago