Atinary’s Multi-Fidelity ML Algorithm Now Published

Published:
July 29, 2025
|
Last Updated:
April 16, 2026

We’re proud to share that our latest research on Multi-Fidelity Bayesian Optimization (MFBO) is now published in Nature Computational Science!

How can R&D teams strike the right balance between experimental cost and accuracy?

Infographic contrasting high-fidelity (accurate, expensive) and low-fidelity (cheaper, less precise) experiments. It explains multi-fidelity Bayesian optimization: combining multiple experimental data sources to balance cost and accuracy for faster, smarter decisions. Icons: scientist, dollar, lightbulb, brain chip.

📘 The paper offers scientists, chemists, and R&D leaders a roadmap to optimize smarter, faster, and more efficiently. 

Infographic presenting three guidelines for Multi‑Fidelity Bayesian Optimization: 1) consider cost—low‑fidelity <10% of high‑fidelity; 2) check informativeness—aim R^2>0.8; 3) estimate early to decide single‑ vs multi‑fidelity; includes lab scientist illustration.

This collaborative work with Profs. Philippe Schwaller (EPFL), Jose Miguel Hernández Lobato (University of Cambridge), Jeremy Luterbacher (EPFL), and their teams explores how combining high- and low-fidelity experiments can accelerate molecular and materials discovery — while reducing optimization costs.

👏 Big congratulations to the authors:
Victor Sabanza Gil, Daniel Pacheco Gutierrez, Jeremy S. Luterbacher, Riccardo Barbano, José M. Hernández-Lobato, Philippe Schwaller, and Loïc Roch

🗞️ For more details:
Read the full publication: https://www.nature.com/articles/s43588-025-00822-9
Accompanying News & Views: https://www.nature.com/articles/s43588-025-00833-6

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