Ryan-Rhys / The-Photoswitch-DatasetLinks
Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/content/articlehtml/2022/sc/d2sc04306h
☆88Updated 2 years ago
Alternatives and similar repositories for The-Photoswitch-Dataset
Users that are interested in The-Photoswitch-Dataset are comparing it to the libraries listed below
Sorting:
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆127Updated 9 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆76Updated 3 weeks ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆72Updated last year
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆50Updated 5 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆65Updated 4 years ago
- G-SchNet extension for SchNetPack☆58Updated 6 months ago
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 7 months 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
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆119Updated 2 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆61Updated 2 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆78Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆171Updated 2 weeks ago
- A GFlowNet with a chemical synthesis action space.☆53Updated 4 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆40Updated 2 years ago
- Refined and extended version of ChemTS☆100Updated last month
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆84Updated 3 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Updated 2 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- ☆88Updated last year
- Graph-based genetic algorithm☆86Updated 3 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆81Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆42Updated 5 years ago
- active learning for accelerated high-throughput virtual screening☆183Updated 11 months ago
- A python package for chemical space visualization.☆145Updated 5 months ago
- Δ-QML for medicinal chemistry☆102Updated last month
- List of Geometric GNNs for 3D atomic systems☆106Updated last year
- Community-Maintained Version of mordred☆70Updated this week
- The implementation of Modof for Molecule Optimization☆28Updated last year