lightingghost / chemoptLinks
Optimizing Chemical Reactions with Deep Reinforcement Learning
☆118Updated 4 years ago
Alternatives and similar repositories for chemopt
Users that are interested in chemopt are comparing it to the libraries listed below
Sorting:
- Reinforcement Learning for Molecular Design Guided by Quantum Mechanics☆127Updated 2 years ago
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆81Updated 2 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆52Updated 2 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆101Updated 4 years ago
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆87Updated 10 months ago
- Code repo for optimizing distributions of molecules.☆126Updated 6 years ago
- Experimental Design via Bayesian Optimization☆155Updated 3 years ago
- Phoenics: Bayesian optimization for efficient experiment planning☆94Updated 6 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆98Updated 9 months ago
- ☆91Updated last month
- Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space☆113Updated 4 years ago
- ☆89Updated 3 years ago
- ☆58Updated 2 years ago
- RL-GraphINVENT is a platform for graph-based targeted molecular generation using graph neural networks and reinforcement learning. RL-Gra…☆77Updated 2 years ago
- Graph-based genetic algorithm☆90Updated 4 years ago
- Quantum mechanical descriptor generation☆55Updated 4 years ago
- ☆63Updated 3 years ago
- Pytorch differentiable molecular dynamics☆180Updated 3 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆67Updated 4 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆108Updated 3 years ago
- Deep learning meets molecular dynamics.☆185Updated 6 years ago
- Optimising chemical reactions using machine learning☆132Updated last year
- Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…☆87Updated 2 years ago
- An experimental repo for experimenting with PyTorch models☆36Updated 2 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆46Updated 4 years ago
- Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology☆215Updated 2 years ago
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆65Updated last year
- ☆44Updated 2 years ago
- An introduction to machine learning for chemical property prediction☆21Updated 6 years ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆47Updated last year