john-bradshaw / synthesis-dags
Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"
☆45Updated 10 months ago
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 3 years ago
- Evolutionary algorithm for the optimization of molecular properties☆55Updated last month
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆64Updated 9 months ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆122Updated 7 months ago
- ☆68Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 4 years ago
- ☆70Updated 2 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 3 years ago
- Simple, lightweight package for genetic algorithms on molecules☆51Updated 4 months ago
- Baselines models for GuacaMol benchmarks☆137Updated last year
- Graph-based generative model☆23Updated 6 years ago
- Codebase for Cormorant Neural Networks☆61Updated 2 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 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
- ☆87Updated 2 years ago
- graph generative model for molecule☆39Updated 5 years ago
- ☆62Updated 5 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- ☆37Updated 4 years ago
- Fréchet ChemNet Distance on PyTorch☆47Updated 5 years ago
- Novel molecules from a reference shape!☆84Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆73Updated 7 months ago
- The graph-convolutional neural network for pka prediction☆75Updated last year
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆78Updated 4 years ago
- ☆54Updated last year
- ☆50Updated 9 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆61Updated last week
- pythonic interface to virtual screening software☆86Updated last year