YunjaeChoi / vaemolsLinks
Variational Autoencoder for Molecules
☆31Updated 6 years ago
Alternatives and similar repositories for vaemols
Users that are interested in vaemols are comparing it to the libraries listed below
Sorting:
- ☆21Updated 3 years ago
- ☆26Updated last year
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆30Updated 4 years ago
- Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations☆23Updated 5 years ago
- Molecular Structure Generation☆30Updated 11 months ago
- ☆46Updated 2 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Updated 6 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- ☆30Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆33Updated last year
- Synthetic Bayesian Classification☆44Updated 4 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆51Updated 5 years ago
- Code for training machine learning model for reaction condition prediction☆43Updated 5 years ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆44Updated 2 months ago
- Python for chemoinformatics☆51Updated 6 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆44Updated 2 years ago
- Three-dimensional force fields fingerprints☆28Updated 3 years ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 3 weeks ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆35Updated 3 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- ☆28Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆63Updated 10 months ago
- ☆31Updated 7 years ago
- ☆28Updated last year
- ☆17Updated 4 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- Applying deep neural networks for retrosynthesis tasks☆37Updated 5 years ago
- Learning retrosynthetic pathway design using simulated experience☆20Updated 6 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆58Updated 2 months ago