A Library for Gaussian Processes in Chemistry
☆250Oct 11, 2024Updated last year
Alternatives and similar repositories for gauche
Users that are interested in gauche are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…☆90Mar 12, 2023Updated 3 years ago
- A brain for self-driving laboratories☆47May 21, 2025Updated 10 months ago
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago
- Compilation of literature examples of generative drug design that demonstrate experimental validation☆59Jul 3, 2025Updated 8 months ago
- Modelling the Multiwavelength Variability of Mrk-335 using Gaussian processes☆12May 30, 2022Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆92Feb 17, 2026Updated last month
- A repository for evaluating single-step retrosynthesis algorithms☆20Jul 23, 2024Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆81May 11, 2025Updated 10 months ago
- ☆19Aug 4, 2024Updated last year
- Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides …☆44May 13, 2025Updated 10 months ago
- Bayesian Optimisation for String Spaces☆24Oct 21, 2021Updated 4 years ago
- A Python package for calculating molecular features☆222Mar 6, 2026Updated 3 weeks ago
- Accelerating Bayesian reaction optimization with limited data☆12Aug 5, 2023Updated 2 years ago
- ☆231May 23, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Explainer for black box models that predict molecule properties☆348May 8, 2025Updated 10 months ago
- active learning for accelerated high-throughput virtual screening☆202Jun 15, 2024Updated last year
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Dec 8, 2022Updated 3 years ago
- ☆12Oct 21, 2018Updated 7 years ago
- Optimising chemical reactions using machine learning☆142Sep 3, 2024Updated last year
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Δ-QML for medicinal chemistry☆108May 5, 2025Updated 10 months ago
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- Heteroscedastic Bayesian Optimisation in Numpy☆23Feb 15, 2023Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Feb 25, 2026Updated last month
- Experimental design and (multi-objective) bayesian optimization.☆369Mar 22, 2026Updated last week
- Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions☆24Jul 13, 2023Updated 2 years ago
- ☆33Oct 31, 2022Updated 3 years ago
- GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.☆371Sep 18, 2025Updated 6 months ago
- molfeat - the hub for all your molecular featurizers☆223May 27, 2025Updated 10 months ago
- ☆22Jul 25, 2024Updated last year
- Synthesis generative model☆48Apr 24, 2025Updated 11 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆277Jan 25, 2026Updated 2 months ago
- Enable cheminformatics and quantum chemistry☆77Jan 11, 2024Updated 2 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Nov 16, 2020Updated 5 years ago
- Argenomic is a quality-diversity (or illumination) algorithm for optimization of small organic molecules.☆17Apr 9, 2024Updated last year
- Code to reproduce experiments in "Accelerating Bayesian Optimization for Protein Design with Denoising Autoencoders" (Stanton et al 2022)☆76May 19, 2024Updated last year
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆123Mar 20, 2026Updated last week