undeadpixel / reinvent-randomized
Recurrent Neural Network using randomized SMILES strings to generate molecules
☆93Updated 5 years ago
Alternatives and similar repositories for reinvent-randomized:
Users that are interested in reinvent-randomized are comparing it to the libraries listed below
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 5 years ago
- ☆95Updated 4 years ago
- graph generative model for molecule☆39Updated 5 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆77Updated 4 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆125Updated 8 months ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆82Updated 3 years ago
- The graph-convolutional neural network for pka prediction☆78Updated last year
- ☆56Updated 2 years ago
- ☆125Updated 2 years ago
- ☆66Updated 5 years ago
- ☆55Updated last year
- ☆73Updated last year
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆158Updated last year
- A script to run structural alerts using the RDKit and ChEMBL☆139Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆72Updated 9 months ago
- pythonic interface to virtual screening software☆86Updated 2 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks☆28Updated 6 years ago
- Code for training machine learning model for reaction condition prediction☆41Updated 5 years ago
- Baselines models for GuacaMol benchmarks☆138Updated last year
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆61Updated 5 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆181Updated 2 months ago
- Molecular vectorization and batch generation☆52Updated 4 years ago
- Benchmark set for relative free energy calculations.☆105Updated 11 months ago
- ☆71Updated 2 years ago
- Thompson Sampling☆66Updated 3 weeks ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated 3 weeks ago