Machine learning Uncertainty calibration in molecular machine learning Post hoc calibration turns uncertainty estimates from decorative numbers into useful decision signals for chemistry ML. (more…)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. (more…)By Mario Barbatti, 4 monthsNovember 12, 2025 ago