Ryan-Rhys / The-Photoswitch-Dataset
Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/content/articlehtml/2022/sc/d2sc04306h
☆86Updated 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
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆124Updated 8 months ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆77Updated 4 years ago
- Simple, lightweight package for genetic algorithms on molecules☆54Updated 5 months ago
- Graph-based genetic algorithm☆86Updated 3 years ago
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆49Updated 5 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆74Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 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
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆77Updated last year
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆60Updated 2 years ago
- ☆84Updated last year
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆60Updated 5 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆65Updated 4 years ago
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆85Updated 5 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆82Updated 3 years ago
- G-SchNet extension for SchNetPack☆57Updated 5 months ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆80Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated last week
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆117Updated 2 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆24Updated 4 years ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆45Updated 11 months ago
- Baselines models for GuacaMol benchmarks☆138Updated last year
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆178Updated last week
- A python package for chemical space visualization.☆140Updated 4 months ago
- Δ-QML for medicinal chemistry☆98Updated last year
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆76Updated 11 months ago
- Chemical representation learning paper in Digital Discovery☆59Updated 11 months ago
- Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…☆121Updated 3 years ago