croningp / JTNN-VAE
Junction-tree variational auto-encoder for Python 3 (https://arxiv.org/abs/1802.04364)
☆9Updated 3 years ago
Alternatives and similar repositories for JTNN-VAE:
Users that are interested in JTNN-VAE are comparing it to the libraries listed below
- Molecular SMILE generation with recurrent neural networks☆19Updated 6 months ago
- ☆26Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆33Updated last year
- The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.☆22Updated 9 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 4 months ago
- The graph-convolutional neural network for pka prediction☆73Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆23Updated last year
- ☆15Updated 2 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆40Updated 7 months ago
- ☆28Updated last year
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation☆20Updated 6 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆57Updated last year
- Diffusion-based molecule conformer generation☆38Updated 9 months ago
- Chemical reaction data cleaning☆30Updated 2 years ago
- ☆56Updated last year
- ☆19Updated last year
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆22Updated 2 years ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆32Updated 3 months ago
- ☆26Updated 10 months ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆53Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- Open-source tool for synthons-based library design.☆73Updated last month
- ☆32Updated last year
- ☆16Updated 2 years ago
- ☆12Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated this week
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆44Updated last year
- ☆37Updated last year
- Scripts for running alchemical, free-energy perturbation simulations using Gromacs☆14Updated 6 years ago