Bayesian Optimization and Design of Experiments
☆521Oct 27, 2026Updated this week
Alternatives and similar repositories for baybe
Users that are interested in baybe are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Experimental design and (multi-objective) bayesian optimization.☆423Oct 26, 2026Updated last week
- Accelerate 2024 Workshop on Bayesian Optimization Recipes With BayBE☆10Aug 6, 2024Updated 2 years ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆105Sep 3, 2026Updated last month
- A tool to optimize real world problems☆131Aug 1, 2026Updated 3 months ago
- Honegumi (骨組み) is an interactive "skeleton code" generator for API tutorials focusing on optimization packages.☆76Jun 24, 2026Updated 4 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆54Apr 2, 2024Updated 2 years ago
- Algorithmic process optimization and AI experiment design☆48Aug 3, 2026Updated 2 months ago
- Experimental Design via Bayesian Optimization☆183Mar 31, 2026Updated 7 months ago
- A brain for self-driving laboratories☆54May 21, 2025Updated last year
- ☆19Aug 4, 2024Updated 2 years ago
- A lightweight AutoML framework for small datasets (<1k samples) with high dimensionality (number of features).☆21Oct 26, 2026Updated last week
- A Python package for calculating molecular features☆239Sep 2, 2026Updated 2 months ago
- ☆14Apr 12, 2026Updated 6 months ago
- Bayesian optimization for chemistry☆19Mar 20, 2024Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Bayesian Optimization with multiple tiers of objectives, which can flexibly depend on model inputs and outputs☆14Sep 10, 2025Updated last year
- fastsolv python package, website, and paper code☆54Aug 27, 2025Updated last year
- PolyMetriX is a comprehensive Python library that powers the entire machine learning workflow for polymer informatics.☆50Jul 15, 2026Updated 3 months ago
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆39Updated this week
- Practical Cheminformatics Tutorials☆1,339Aug 22, 2026Updated 2 months ago
- ☆16Oct 26, 2026Updated last week
- Optimising chemical reactions using machine learning☆155Sep 3, 2024Updated 2 years ago
- A Library for Gaussian Processes in Chemistry☆259Oct 11, 2024Updated 2 years ago
- ☆55Jul 1, 2026Updated 4 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- ☆25Jan 22, 2025Updated last year
- Foundation Model for Materials - FM4M☆322Sep 17, 2026Updated last month
- Machine Learning model for molecular micro-pKa prediction☆56Sep 28, 2024Updated 2 years ago
- A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications☆106Jul 16, 2024Updated 2 years ago
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆107Nov 24, 2024Updated last year
- Experimental design and Bayesian optimization library in Python/PyTorch☆60Aug 5, 2024Updated 2 years ago
- Software and instructions for setting up and running a self-driving lab (autonomous experimentation) demo using dimmable RGB LEDs, an 8-c…☆90Jul 29, 2026Updated 3 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆230Updated this week
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆20Feb 14, 2024Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Reinforcement learning prioritizes general applicability in reaction optimization☆23Mar 7, 2025Updated last year
- scikit-learn classes for molecular vectorization using RDKit☆204Nov 2, 2025Updated last year
- SECS is a machine learning framework designed for structure elucidation from spectra such as NMR, IR and MS.☆36Aug 26, 2026Updated 2 months ago
- Community-Maintained Version of mordred☆113Oct 26, 2026Updated last week
- Some useful RDKit functions☆242Oct 15, 2026Updated 2 weeks ago
- ☆25Dec 17, 2025Updated 10 months ago
- RetroChimera: a frontier retrosynthesis model built on ensembling☆90Updated this week