john-bradshaw / molecule-chefLinks
Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)
☆79Updated last year
Alternatives and similar repositories for molecule-chef
Users that are interested in molecule-chef are comparing it to the libraries listed below
Sorting:
- ☆73Updated 2 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆45Updated last year
- Baselines models for GuacaMol benchmarks☆140Updated last year
- ☆67Updated 3 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆51Updated 5 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 5 years ago
- ☆37Updated 4 years ago
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆64Updated last year
- graph generative model for molecule☆39Updated 5 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- pythonic interface to virtual screening software☆87Updated 2 years ago
- ☆63Updated 6 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆125Updated 2 years ago
- ☆126Updated 2 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆66Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated 10 months ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated last year
- The implementation of Modof for Molecule Optimization☆28Updated last year
- Novel molecules from a reference shape!☆84Updated last year
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆92Updated 5 years ago
- Contains results and data from Augmented Transformer article☆38Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- Fréchet ChemNet Distance: A quality measure for generative models for molecules☆81Updated last year
- ☆28Updated 2 years ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Updated 3 years ago
- Graph-based generative model☆25Updated 6 years ago