jules-leguy / EvoMol
Evolutionary algorithm for molecular properties optimization
☆55Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for EvoMol
- The graph-convolutional neural network for pka prediction☆66Updated 10 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆72Updated 7 months ago
- Synthetic Bayesian Classification☆40Updated 3 years ago
- graph generative model for molecule☆37Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆30Updated 9 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 simple molecule fragmentation method.☆30Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆37Updated 2 years ago
- ☆24Updated 10 months ago
- ☆52Updated last year
- ☆52Updated last year
- Code for training machine learning model for reaction condition prediction☆37Updated 4 years ago
- ☆37Updated last year
- Molecule Optimization via Fragment-based Generative Models☆39Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆71Updated 3 months ago
- ☆44Updated 4 years ago
- ☆24Updated last year
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- Simple, lightweight package for genetic algorithms on molecules☆46Updated 2 weeks ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆77Updated 2 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 10 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated last year
- ☆21Updated last year
- ☆56Updated last year
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆27Updated 3 years ago
- pythonic interface to virtual screening software☆86Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- Integrated physics-based and ligand-based modeling.☆61Updated 2 years ago