kevinid / molecule_generatorLinks
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
Sorting:
- Mol-CycleGAN - a generative model for molecular optimization☆76Updated 6 years ago
- Template-free prediction of organic reaction outcomes☆154Updated 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
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆153Updated 6 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆157Updated 2 years ago
- Code repo for optimizing distributions of molecules.☆127Updated 6 years ago
- Baselines models for GuacaMol benchmarks☆141Updated last year
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆129Updated 2 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆79Updated 2 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- ☆113Updated 7 years ago
- ☆84Updated 7 years ago
- Novel molecules from a reference shape!☆83Updated last year
- Literature of deep learning for graphs in Chemistry and Biology☆201Updated 4 years ago
- ☆49Updated 7 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- ☆188Updated 2 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆326Updated 4 years ago
- ☆67Updated 3 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆69Updated 4 years ago
- ☆128Updated 2 years ago
- ☆67Updated 5 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆162Updated last year
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆242Updated 3 years ago
- ☆97Updated 5 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆187Updated 2 years ago
- 3D molecular fingerprints☆131Updated 6 months ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆99Updated 4 years ago
- ☆65Updated 5 years ago