john-bradshaw / synthesis-dagsLinks
Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"
☆46Updated last year
Alternatives and similar repositories for synthesis-dags
Users that are interested in synthesis-dags are comparing it to the libraries listed below
Sorting:
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆79Updated 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
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆64Updated last year
- Evolutionary algorithm for the optimization of molecular properties.☆58Updated 2 months ago
- ☆74Updated 2 years ago
- ☆67Updated 3 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated 11 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- Graph-based generative model☆25Updated 6 years ago
- ☆63Updated 6 years ago
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- Fréchet ChemNet Distance: A quality measure for generative models for molecules☆84Updated last year
- Mol-CycleGAN - a generative model for molecular optimization☆76Updated 6 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Graph-based genetic algorithm☆88Updated 4 years ago
- Core code for the paper "A Generative Model For Electron Paths" (https://openreview.net/forum?id=r1x4BnCqKX).☆18Updated 6 years ago
- Novel molecules from a reference shape!☆83Updated last year
- Modern Hopfield Network (MHN) for template relevance prediction☆45Updated last year
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Updated 2 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆84Updated 3 years ago
- ☆49Updated 7 years ago
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆30Updated 6 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆61Updated 2 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆81Updated 5 years ago
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 9 months ago
- Baselines models for GuacaMol benchmarks☆141Updated last year
- Generative model for molecular distance geometry☆38Updated 2 years ago
- ☆65Updated 2 years ago