john-bradshaw / molecule-chefLinks
Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)
☆79Updated 2 years ago
Alternatives and similar repositories for molecule-chef
Users that are interested in molecule-chef 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
- Baselines models for GuacaMol benchmarks☆141Updated last year
- ☆67Updated 3 years ago
- ☆74Updated 2 years ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆46Updated last year
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆64Updated last year
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆81Updated 5 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆76Updated 6 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆51Updated 5 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
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- Template-free prediction of organic reaction outcomes☆154Updated 5 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆66Updated 2 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆69Updated 4 years ago
- Three-dimensional force fields fingerprints☆28Updated 3 years ago
- Novel molecules from a reference shape!☆83Updated last year
- graph generative model for molecule☆39Updated 5 years ago
- ☆84Updated 7 years ago
- ☆63Updated 6 years ago
- ☆128Updated 2 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Updated 3 years ago
- 3D molecular fingerprints☆131Updated 6 months ago
- ☆91Updated 2 years ago
- ☆103Updated 4 years ago
- Fréchet ChemNet Distance: A quality measure for generative models for molecules☆84Updated last year
- pythonic interface to virtual screening software☆88Updated 2 years ago
- ☆37Updated 4 years ago
- ☆49Updated 7 years ago