tbwxmu / SAMPN
☆44Updated 4 years ago
Related projects ⓘ
Alternatives and complementary repositories for SAMPN
- ☆24Updated 9 months ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 4 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- graph generative model for molecule☆37Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆64Updated 10 months ago
- MGA☆42Updated 3 years ago
- Code for training machine learning model for reaction condition prediction☆37Updated 4 years ago
- Smash molecule and obtain significant fragments☆17Updated 3 years ago
- An integrated negative design python library for desirable HTS/VS database design☆43Updated last year
- ☆30Updated 4 years ago
- ☆55Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- ☆71Updated last year
- ☆30Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- Molecular vectorization and batch generation☆51Updated 3 years ago
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆47Updated 4 years ago
- All the handy little scripts for cheminformatics related projects☆32Updated last year
- ☆23Updated 9 months ago
- ☆45Updated 2 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 10 months ago
- Thompson Sampling☆52Updated last month
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆46Updated 3 years ago
- ☆24Updated 7 months ago
- Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks☆27Updated 5 years ago
- rdkit scripts making life easier☆60Updated 3 weeks ago
- ☆17Updated 2 years ago
- Python for chemoinformatics☆50Updated 5 years ago