jaechanglim / GGM
graph generative model for molecule
☆37Updated 4 years ago
Related projects ⓘ
Alternatives and complementary repositories for GGM
- ☆55Updated last year
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 4 years ago
- ☆24Updated 9 months ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- The graph-convolutional neural network for pka prediction☆63Updated 9 months ago
- ☆37Updated 3 years ago
- ☆56Updated 7 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆46Updated 4 months 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
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆78Updated 4 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆38Updated this week
- ☆24Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆39Updated 4 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- ☆43Updated 2 years ago
- ☆52Updated last year
- ☆25Updated 4 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- Code for training machine learning model for reaction condition prediction☆37Updated 4 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆56Updated 9 months ago
- Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks☆27Updated 5 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆87Updated 4 years ago
- ☆48Updated 10 months ago
- ☆71Updated last year
- ☆24Updated 7 months ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆52Updated 2 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 10 months ago
- ☆15Updated 8 months ago
- Thompson Sampling☆52Updated last month