jensengroup / GB-GMLinks
Graph-based generative model
☆25Updated 6 years ago
Alternatives and similar repositories for GB-GM
Users that are interested in GB-GM are comparing it to the libraries listed below
Sorting:
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago
- Machine learning predictions of bond dissociation energy☆65Updated last year
- Graph-based genetic algorithm☆90Updated 4 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆59Updated 4 months ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Updated 4 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- ☆75Updated 3 years ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆28Updated 11 months ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆84Updated 3 years ago
- ☆26Updated last year
- Data and model repository for the ASKCOS application☆16Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆72Updated 4 months ago
- ☆21Updated 4 years ago
- ☆22Updated 2 years ago
- Molecular Structure Generation☆32Updated last year
- ☆28Updated 2 years ago
- CGRs, molecules and reactions manipulation☆48Updated 2 years ago
- ☆17Updated 4 years ago
- ☆31Updated last year
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆18Updated 4 years ago
- ☆47Updated 5 years ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 5 months ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 3 years ago
- ☆37Updated 2 years ago
- pythonic interface to virtual screening software☆90Updated last month