BayBE (EMD Group / Merck KGaA)
github.com/emdgroup/baybeOpen-source Bayesian optimization and design-of-experiments framework serving as the optimization back end of self-driving laboratory campaigns, including the AlphaFlow autonomous synthesis platform (Nature 2024); provides surrogate models, active/transfer learning strategies, chemistry-aware encodings (RDKit fingerprints, descriptors), and botorch-based uncertainty handling with a unified, pip-installable API (513+ stars, Apache 2.0, 2023-2026)
Sourced from
- Awesome AI for Science — github.com/emdgroup/baybe
- GitHub — github.com/emdgroup/baybe
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