Ryan-Rhys / Constrained-Bayesian-Optimisation-for-Automatic-Chemical-DesignLinks
Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml/2019/sc/c9sc04026a
☆51Updated 2 years ago
Alternatives and similar repositories for Constrained-Bayesian-Optimisation-for-Automatic-Chemical-Design
Users that are interested in Constrained-Bayesian-Optimisation-for-Automatic-Chemical-Design 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
- Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…☆88Updated 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
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆127Updated 9 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- Comparing graph representations for molecular features prediction☆24Updated last year
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆78Updated last year
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆72Updated last year
- ☆88Updated 3 years ago
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆86Updated 6 months ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆61Updated 2 years ago
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆79Updated 2 years ago
- Modern Hopfield Network (MHN) for template relevance prediction☆45Updated last year
- Reinforcement Learning for Molecular Design Guided by Quantum Mechanics☆126Updated last year
- Generative model for molecular distance geometry☆39Updated 2 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆81Updated 2 years ago
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- parameterizing valid Euclidean distance matrices (EDMs) via neural networks☆19Updated 5 years ago
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- ☆57Updated 2 years ago
- ☆67Updated 3 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆46Updated 4 years ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆40Updated 2 months ago
- ☆59Updated 3 years ago
- ☆60Updated last year
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- Evolutionary algorithm for the optimization of molecular properties☆56Updated 2 weeks ago
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆64Updated 11 months ago
- Data and code for graph neural network accelerated molecular dynamics☆41Updated 3 years ago