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active learning

Machine learning

Uncertainty calibration in molecular machine learning

Post hoc calibration turns uncertainty estimates from decorative numbers into useful decision signals for chemistry ML.

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By Mario Barbatti, 1 monthFebruary 6, 2026 ago
Machine learning Methods and Software

MELTS: Machine Learning in Newton-X

Active learning turns costly surface-hopping into a push-button workflow.

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By Mario Barbatti, 4 monthsNovember 12, 2025 ago

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