john-bradshaw / synthesis-dags
Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"
☆45Updated last year
Alternatives and similar repositories for synthesis-dags:
Users that are interested in synthesis-dags are comparing it to the libraries listed below
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆77Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆77Updated 4 years ago
- Simple, lightweight package for genetic algorithms on molecules☆54Updated 6 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 4 years ago
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆64Updated 10 months ago
- ☆63Updated 6 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- Evolutionary algorithm for the optimization of molecular properties☆55Updated 2 months ago
- ☆71Updated 2 years ago
- Codebase for Cormorant Neural Networks☆60Updated 2 years ago
- Baselines models for GuacaMol benchmarks☆138Updated last year
- ☆68Updated 2 years ago
- Generative model for molecular distance geometry☆39Updated 2 years ago
- ☆87Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆125Updated 8 months 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
- Core code for the paper "A Generative Model For Electron Paths" (https://openreview.net/forum?id=r1x4BnCqKX).☆18Updated 5 years ago
- Novel molecules from a reference shape!☆84Updated last year
- Graph-based generative model☆23Updated 6 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Updated 2 years ago
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆29Updated 5 years ago
- parameterizing valid Euclidean distance matrices (EDMs) via neural networks☆19Updated 5 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆72Updated 9 months ago
- ☆50Updated 11 months ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 5 years ago
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆49Updated 5 years ago
- Fréchet ChemNet Distance: A quality measure for generative models for molecules☆77Updated last year
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago