cxhernandez / molencoderLinks
Molecular AutoEncoder in PyTorch
☆92Updated 5 years ago
Alternatives and similar repositories for molencoder
Users that are interested in molencoder are comparing it to the libraries listed below
Sorting:
- A project to enable optimization of molecules by transforming them to and from a continuous representation.☆155Updated 8 years ago
- ☆50Updated last year
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- Code repo for optimizing distributions of molecules.☆129Updated 6 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆159Updated 7 years ago
- An experimental repo for experimenting with PyTorch models☆36Updated 2 years ago
- ☆63Updated 6 years ago
- Molecular-GAT☆21Updated 7 years ago
- Fréchet ChemNet Distance: A quality measure for generative models for molecules☆85Updated last year
- A simple web GUI for DeepChem☆62Updated last year
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆64Updated last year
- Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015☆46Updated 6 years ago
- Molecular dynamics trajectory analysis in Tensorflow☆37Updated 8 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Updated 6 years ago
- Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size☆24Updated 9 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆67Updated 3 years ago
- Enhanced protein mutational sampling using time-lagged variational autoencoders☆30Updated 7 years ago
- ☆49Updated 8 years ago
- Similarity Ensemble Approach with deep learning substance fingerprints☆61Updated 9 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- Template-free prediction of organic reaction outcomes☆160Updated 6 years ago
- ☆113Updated 7 years ago
- Conda build recipe for the rdkit☆51Updated 3 years ago
- ☆51Updated 7 years ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆47Updated last year
- Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models☆242Updated 2 years ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆99Updated 3 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆104Updated 4 years ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆155Updated 2 weeks ago