jensengroup / GB_GA
Graph-based genetic algorithm
☆86Updated 3 years ago
Alternatives and similar repositories for GB_GA:
Users that are interested in GB_GA are comparing it to the libraries listed below
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆76Updated 3 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆90Updated 5 years ago
- ☆56Updated last year
- The graph-convolutional neural network for pka prediction☆73Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- pythonic interface to virtual screening software☆86Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- Code for training machine learning model for reaction condition prediction☆39Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated 11 months ago
- Simple, lightweight package for genetic algorithms on molecules☆50Updated 3 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated last year
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆122Updated 6 months ago
- Machine learning predictions of bond dissociation energy☆57Updated 5 months ago
- graph generative model for molecule☆39Updated 5 years ago
- Graph-based generative model☆24Updated 6 years ago
- ☆25Updated last year
- Synthetic Bayesian Classification☆40Updated 4 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Molecular Structure Generation☆27Updated 6 months ago
- ☆73Updated last year
- MIL for ligand bioactivity prediction☆55Updated 6 months ago
- utilities for calculating bond dissociation energies☆33Updated 2 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆46Updated 3 years ago
- Open-source tool for synthons-based library design.☆73Updated last month
- Data and model repository for the ASKCOS application☆16Updated 2 years ago
- ☆66Updated 5 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 4 years ago
- A python package for chemical space visualization.☆136Updated last month
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆78Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆81Updated 3 years ago