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:
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 2 months ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated 11 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
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆74Updated last year
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆84Updated 3 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆61Updated 2 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆79Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆44Updated 2 years ago
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 9 months ago
- Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…☆123Updated 4 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆65Updated 4 years ago
- Chemical representation learning paper in Digital Discovery☆60Updated last year
- Predict optical properties of molecules with machine learning.☆32Updated last week
- ☆21Updated 3 years ago
- ☆65Updated 2 years ago
- Graph-based genetic algorithm☆88Updated 4 years ago
- Molecular Set Representation Learning☆47Updated 3 weeks ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆123Updated 3 years ago
- Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.☆58Updated 2 months ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆20Updated 2 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
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆51Updated 5 years ago
- Machine learning predictions of bond dissociation energy☆63Updated 10 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆69Updated 2 months ago
- Δ-QML for medicinal chemistry☆102Updated 3 months ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆64Updated 5 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- ☆67Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 5 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆79Updated last year