BayesO — Peer-reviewed • Rank 10.8 • Science 98%

BayesO: A Bayesian optimization framework in Python - Published in JOSS (2023)

piglot — Peer-reviewed • Rank 8.2 • Science 100%

piglot: an Open-source Package for Derivative-free Optimisation of Numerical Responses - Published in JOSS (2024)

approxposterior — Peer-reviewed • Rank 9.8 • Science 95%

approxposterior: Approximate Posterior Distributions in Python - Published in JOSS (2018)

PyBADS — Peer-reviewed • Rank 11.6 • Science 93%

PyBADS: Fast and robust black-box optimization in Python - Published in JOSS (2024)

auto-sklearn • Rank 23.1 • Science 64%

Automated Machine Learning with scikit-learn

smac • Rank 20.9 • Science 64%

SMAC3: A Versatile Bayesian Optimization Package for Hyperparameter Optimization

https://github.com/sparks-baird/self-driving-lab-demo • Rank 11.3 • Science 59%

Software and instructions for setting up and running a self-driving lab (autonomous experimentation) demo using dimmable RGB LEDs, an 8-channel spectrophotometer, a microcontroller, and an adaptive design algorithm, as well as extensions to liquid- and solid-based color matching demos.

chemprop • Rank 7.9 • Science 59%

Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.

summit • Rank 12.7 • Science 54%

Optimising chemical reactions using machine learning

metasklearn • Rank 5.9 • Science 57%

MetaSklearn: A Metaheuristic-Powered Hyperparameter Optimization Framework for Scikit-Learn Models.

bore • Rank 8.4 • Science 54%

Bayesian Optimization with Density-Ratio Estimation

mlrMBO • Rank 19.6 • Science 33%

Toolbox for Bayesian Optimization and Model-Based Optimization in R

https://github.com/sparks-baird/mat_discover • Rank 10.8 • Science 36%

A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.

Hyperopt • Rank 11.1 • Science 28%

Hyperparameter optimization in Julia.

https://github.com/aspuru-guzik-group/phoenics • Rank 4.6 • Science 33%

Phoenics: Bayesian optimization for efficient experiment planning

https://github.com/jbrea/bayesianoptimization.jl • Rank 11.9 • Science 23%

Bayesian optimization for Julia

pysot • Rank 14.5 • Science 20%

Surrogate Optimization Toolbox for Python

https://github.com/alan-turing-institute/causal-cyber-defence • Rank 3.3 • Science 20%

This repository contains glue-code necessary to run dynamic Causal Bayesian optimisation within the Yawning Titan cyber-simulation environment.

https://github.com/rentruewang/bocoel • Science 26%

Bayesian Optimization as a Coverage Tool for Evaluating LLMs. Accurate evaluation (benchmarking) that's 10 times faster with just a few lines of modular code.

https://github.com/acerbilab/amortized-conditioning-engine • Science 36%

Amortized Probabilistic Conditioning for Optimization, Simulation and Inference (Chang et al., AISTATS 2025)

matbench-discovery • Science 49%

An evaluation framework for machine learning models simulating high-throughput materials discovery.

epo • Science 13%

Enhanced Portfolio Optimization (EPO)

epbo • Science 57%

Implementation code for the paper "Bayesian Optimization via Exact Penalty"

optimeo • Science 67%

OPTIMEO is a package doubled by a web application that helps you optimize your experimental process by generating a Design of Experiment, generating new experiments using Bayesian Optimization (BO), and analyzing the results of your experiments using Machine Learning models.

bayesian-optimization-1d-csnn • Science 67%

Source code of the paper entitled "Improving Fraud Detection with 1D-Convolutional Spiking Neural Networks through Bayesian Optimization", and presented at EPIA 2024, the 23rd International Conference on Artificial Intelligence.

cheetah-demos • Science 49%

Demos of Cheetah being used for various applications presented in "Cheetah: Bridging the Gap Between Machine Learning and Particle Accelerator Physics with High-Speed, Differentiable Simulations"

dawn-field-theory • Science 49%

A post-symbolic physics framework modeling intelligence, collapse, and emergence through entropy flow.

calisim • Science 44%

A toolbox for the calibration and evaluation of simulation models.

head • Science 44%

Supporting code for the "Autonomous retrosynthesis of gold nanoparticles via spectral shape matching" paper. DOI : 10.1039/D2DD00025C

bayesian_optimization_python • Science 49%

Repository for Bayesian Optimization with a small surrogate model library in Python

https://github.com/cyberagentailab/preferentialbo • Science 23%

(ICML2023) Towards Practical Preferential Bayesian Optimization with Skew Gaussian Processes

bayesian-optimization • Science 67%

An introduction to Bayesian optimization with an example of accelerator tuning task.

https://github.com/acerbilab/bads • Science 33%

Bayesian Adaptive Direct Search (BADS) optimization algorithm for model fitting in MATLAB

https://github.com/alfa-group/bayesopt-nash-eq • Science 10%

https://github.com/augustunderground/baceball • Science 13%

Bayesian Methods with ACE

https://github.com/machinelearningnuremberg/deeprankingensembles • Science 23%

[ICLR 2023] Deep Ranking Ensembles for Hyperparameter Optimization

priorelicitation • Science 62%

Shiny application for prior elicitation experiments from "Probabilistic elicitation of expert knowledge through assessment of computer simulations"

https://github.com/cyriljl/apyxl • Science 13%

apyxl simplifies non-linear regressions/classifications and model explainability for all users

syne-tune • Science 54%

Large scale and asynchronous Hyperparameter and Architecture Optimization at your fingertips.

https://github.com/data-science-in-mechanical-engineering/hci-gibo • Science 36%

Code to reproduce the results from the paper "Simulation-Aided Policy Tuning for Black-Box Robot Learning".

BOSS • Science 44%

BOSS (Bayesian Optimization with Semiparametric Surrogate)

Limbo — Peer-reviewed • Science 95%

Limbo: A Flexible High-performance Library for Gaussian Processes modeling and Data-Efficient Optimization - Published in JOSS (2018)

emqaoa-darbo • Science 49%

This is the github repo to support the manuscript "Quantum approximate optimization via learning-based adaptive optimization"