HIPS / molecule-autoencoder
A project to enable optimization of molecules by transforming them to and from a continuous representation.
☆155Updated 7 years ago
Alternatives and similar repositories for molecule-autoencoder:
Users that are interested in molecule-autoencoder are comparing it to the libraries listed below
- Molecular AutoEncoder in PyTorch☆89Updated 4 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 4 years ago
- ☆50Updated 8 months ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆147Updated 6 years ago
- Molecular-GAT☆21Updated 6 years ago
- Code for the "Grammar Variational Autoencoder" https://arxiv.org/abs/1703.01925☆270Updated 4 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆136Updated 6 years ago
- Code repo for optimizing distributions of molecules.☆130Updated 5 years ago
- Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size☆24Updated 8 years ago
- ☆53Updated 7 years ago
- Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models☆241Updated last year
- Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015☆46Updated 6 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- Visual Convolutional Neural Graph Fingerprints in Theano/Lasagne☆33Updated 8 years ago
- ☆62Updated 5 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆77Updated last year
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆45Updated 9 months ago
- ☆49Updated 7 years ago
- An experimental repo for experimenting with PyTorch models☆35Updated last year
- Fréchet ChemNet Distance: A quality measure for generative models for molecules☆73Updated 10 months ago
- Literature of deep learning for graphs in Chemistry and Biology☆198Updated 4 years ago
- code for Syntax-Directed Variational Autoencoder that generates programs and molecues☆79Updated 6 years ago
- ☆113Updated 6 years ago
- Autoencoder network for learning a continuous representation of molecular structures.☆524Updated 6 months ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆320Updated 3 years ago
- ☆51Updated 7 years ago
- Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019☆54Updated 5 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆76Updated 3 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆101Updated 2 years ago
- PyTorch library of layers acting on protein representations☆117Updated 7 months ago