HIPS / molecule-autoencoderLinks
A project to enable optimization of molecules by transforming them to and from a continuous representation.
☆155Updated 8 years ago
Alternatives and similar repositories for molecule-autoencoder
Users that are interested in molecule-autoencoder are comparing it to the libraries listed below
Sorting:
- Molecular AutoEncoder in PyTorch☆90Updated 5 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆153Updated 6 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- Code repo for optimizing distributions of molecules.☆129Updated 6 years ago
- Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models☆242Updated 2 years ago
- ☆53Updated 8 years ago
- Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size☆24Updated 8 years ago
- ☆50Updated last year
- Molecular-GAT☆21Updated 7 years ago
- Visual Convolutional Neural Graph Fingerprints in Theano/Lasagne☆34Updated 8 years ago
- Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015☆46Updated 6 years ago
- Similarity Ensemble Approach with deep learning substance fingerprints☆61Updated 8 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆137Updated 6 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- Code for the "Grammar Variational Autoencoder" https://arxiv.org/abs/1703.01925☆273Updated 5 years ago
- An experimental repo for experimenting with PyTorch models☆35Updated 2 years ago
- ☆63Updated 6 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆98Updated 4 years ago
- ☆81Updated last year
- ☆114Updated 7 years ago
- ☆51Updated 7 years ago
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆64Updated 11 months ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆78Updated last year
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆45Updated last year
- Fréchet ChemNet Distance: A quality measure for generative models for molecules☆80Updated last year
- Template-free prediction of organic reaction outcomes☆153Updated 5 years ago
- Inner- and Outer Recursive Neural Networks for Chemoinformatics☆32Updated 3 years ago
- Autoencoder network for learning a continuous representation of molecular structures.☆525Updated 10 months ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆104Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago