maxhodak / keras-molecules
Autoencoder network for learning a continuous representation of molecular structures.
☆525Updated 9 months ago
Alternatives and similar repositories for keras-molecules
Users that are interested in keras-molecules 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
- Protein order and disorder data for Keras, Tensor Flow and Edward frameworks with automated update cycle made for continuous learning app…☆169Updated 2 years ago
- Code for the "Grammar Variational Autoencoder" https://arxiv.org/abs/1703.01925☆273Updated 5 years ago
- Convolutional nets which can take molecular graphs of arbitrary size as input.☆497Updated 7 years ago
- Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models☆242Updated 2 years ago
- ☆53Updated 8 years ago
- Standardized data set for machine learning of protein structure☆890Updated 4 years ago
- Molecular AutoEncoder in PyTorch☆90Updated 5 years ago
- Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry☆665Updated 2 years ago
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆707Updated last year
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆322Updated 3 years ago
- Tensorflow + Molecules = TensorMol☆273Updated 4 years ago
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆516Updated 2 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆884Updated 10 months ago
- Generation and Classification of Drug Like molecule usings Neural Networks☆66Updated 6 years ago
- Code repo for optimizing distributions of molecules.☆130Updated 6 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆151Updated 6 years ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆264Updated 2 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆525Updated 2 years ago
- ☆51Updated 7 years ago
- Deep Reinforcement Learning for de-novo Drug Design☆359Updated 3 years ago
- ☆372Updated 3 years ago
- Benchmarks for generative chemistry☆447Updated last year
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- Tasks Assessing Protein Embeddings (TAPE), a set of five biologically relevant semi-supervised learning tasks spread across different dom…☆120Updated 3 years ago
- Accurate Neural Network Potential on PyTorch☆494Updated 6 months ago
- ☆114Updated 7 years ago
- Generative Tensorial Reinforcement Learning (GENTRL) model☆618Updated 9 months ago
- ProSPr: Protein Structure Prediction☆420Updated 2 years ago
- HTMD: Programming Environment for Molecular Discovery☆267Updated last month