john-bradshaw / molecule-chefLinks
Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)
☆78Updated 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:
- 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☆139Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- ☆73Updated 2 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 5 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆127Updated 9 months ago
- ☆67Updated 3 years ago
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆64Updated 11 months ago
- Novel molecules from a reference shape!☆84Updated last year
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 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
- graph generative model for molecule☆39Updated 5 years ago
- ☆89Updated 2 years ago
- ☆37Updated 4 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆92Updated 5 years ago
- ☆125Updated 2 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆124Updated 2 years ago
- ☆97Updated 4 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- ☆84Updated 7 years ago
- ☆63Updated 6 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆84Updated 3 years ago
- Core code for the paper "A Generative Model For Electron Paths" (https://openreview.net/forum?id=r1x4BnCqKX).☆18Updated 5 years ago
- pythonic interface to virtual screening software☆87Updated 2 years ago
- ☆50Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆153Updated 2 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆66Updated 2 years ago