jensengroup / GB_GALinks
Graph-based genetic algorithm
☆88Updated 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…☆79Updated 4 years ago
- Graph-based generative model☆25Updated 6 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- pythonic interface to virtual screening software☆88Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated 11 months ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- ☆100Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆79Updated last year
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 5 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆84Updated 3 years ago
- Machine learning predictions of bond dissociation energy☆62Updated 10 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated last month
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆76Updated 2 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- The official repository of Uni-pKa☆63Updated 3 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆84Updated 2 years ago
- ☆65Updated 5 years ago
- Ligand bioactivity prediction☆58Updated 11 months ago
- ☆74Updated 2 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆61Updated 2 years ago
- Synthetic Bayesian Classification☆44Updated 4 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Updated 6 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆51Updated 5 years ago
- ☆76Updated last year
- Δ-QML for medicinal chemistry☆102Updated 2 months ago
- Evolutionary algorithm for the optimization of molecular properties.☆57Updated 2 months ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago