jensengroup / GB_GALinks
Graph-based genetic algorithm
☆90Updated 4 years ago
Alternatives and similar repositories for GB_GA
Users that are interested in GB_GA are comparing it to the libraries listed below
Sorting:
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago
- Graph-based generative model☆25Updated 6 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆130Updated last year
- Machine learning predictions of bond dissociation energy☆65Updated last year
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆72Updated 4 months ago
- ☆107Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆85Updated 3 years ago
- pythonic interface to virtual screening software☆91Updated last month
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 5 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 5 months ago
- Δ-QML for medicinal chemistry☆102Updated 5 months ago
- Evolutionary algorithm for the optimization of molecular properties.☆59Updated 5 months ago
- The graph-convolutional neural network for pka prediction☆88Updated last year
- Keras layers for end-to-end learning with rdkit and pymatgen☆61Updated last year
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆83Updated last year
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- ☆76Updated 2 years ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆64Updated 6 years ago
- Novel molecules from a reference shape!☆83Updated last year
- CGRs, molecules and reactions manipulation☆49Updated 2 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- ☆113Updated 7 years ago
- ☆65Updated 5 years ago
- Conformer multi-instance machine Learning☆59Updated 2 weeks ago
- Code for training machine learning model for reaction condition prediction☆47Updated 5 years ago