Bencher makes evaluating black-box problems simple. See https://arxiv.org/abs/2505.21321

Implementation of O3SRL: Online Optimization for Offline Safe Reinforcement Learning

A JAX-based Differentiable Optical and Radio Frequency Simulator for Multilayer Structures

[EMNLP 2025] COM-BOM: Bayesian Exemplar Search for Efficiently Exploring the Accuracy-Calibration Pareto Frontier

Code for Constraint-Adaptive Policy Switching for Offline Safe Reinforcement Learning, AAAI 2025

Library for sequence-to-sequence numeric prediction, applicable to any tokenizable input, and allows pretraining and fine-tuning over multiple tasks.

Official repository of "Density Ratio Estimation-based Bayesian Optimization with Semi-Supervised Learning," which has been presented at ICML 2025

Python library for CMA Evolution Strategy.

A library of discrete objectives

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

Machine Learning Enabled Design and Optimization for 3D-Printing of High-Fidelity Presurgical Organ Models

This is the official implementation of the paper "Learning Surrogates for Offline Black-Box Optimization via Gradient Matching" published in ICML 2024

👋 Puncc is a python library for predictive uncertainty quantification using conformal prediction.

Official repository of "Generalized Neural Sorting Networks with Error-Free Differentiable Swap Functions," which has been presented at ICLR 2024

[NeurIPS '23] Bayesian Optimisation of Functions on Graphs

Fast Bayesian optimization, quadrature, inference over arbitrary domain with GPU parallel acceleration

Bayesian optimization in PyTorch

Adaptive Experimentation Platform

Open source version of ArchGym project.

A Library for Gaussian Processes in Chemistry

(GECCO2023 Best Paper Nomination & ACM TELO) CMA-ES with Learning Rate Adaptation

This is the code for our paper: Increasing the Scope as You Learn: Adaptive Bayesian Optimization in Nested Subspaces (Leonard Papenmeier, Luigi Nardi, and Matthias Poloczek)

Simple, but essential Bayesian optimization package

An offline deep reinforcement learning library

Benchmark functions for Bayesian optimization

A template for small scientific python projects

NeurIPS 2022: Tree Mover’s Distance: Bridging Graph Metrics and Stability of Graph Neural Networks

Protein Graph Library