kaist-amsg / LocalRetroLinks
Retrosynthesis prediction for organic molecules with LocalRetro
☆104Updated last year
Alternatives and similar repositories for LocalRetro
Users that are interested in LocalRetro are comparing it to the libraries listed below
Sorting:
- ☆64Updated 2 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆84Updated last year
- ☆109Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- Contains results and data from Augmented Transformer article☆39Updated 5 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆91Updated 4 years ago
- ☆22Updated 2 years ago
- ☆38Updated 2 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆35Updated 3 years ago
- graph generative model for molecule☆40Updated 6 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- ☆61Updated 2 years ago
- ☆66Updated 5 years ago
- ☆74Updated last year
- Predicting Organic Reactivity with LocalTransform☆49Updated 9 months ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆86Updated 3 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆65Updated last month
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 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
- ☆86Updated 7 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 7 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆76Updated 6 months ago
- ☆64Updated 4 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆132Updated 3 years ago
- ☆23Updated 2 years ago
- ☆77Updated 2 years ago
- Text mining of chemical reactions☆112Updated last year
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆65Updated 6 years ago