Validation of ML-UQ calibration statistics using simulated reference values: a sensitivity analysis
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arXiv
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| Format: | Preprint |
| Veröffentlicht: |
2024
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| _version_ | 1866917702547800064 |
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| author | Pernot, Pascal |
| author_facet | Pernot, Pascal |
| contents | Some popular Machine Learning Uncertainty Quantification (ML-UQ) calibration statistics do not have predefined reference values and are mostly used in comparative studies. In consequence, calibration is almost never validated and the diagnostic is left to the appreciation of the reader. Simulated reference values, based on synthetic calibrated datasets derived from actual uncertainties, have been proposed to palliate this problem. As the generative probability distribution for the simulation of synthetic errors is often not constrained, the sensitivity of simulated reference values to the choice of generative distribution might be problematic, shedding a doubt on the calibration diagnostic. This study explores various facets of this problem, and shows that some statistics are excessively sensitive to the choice of generative distribution to be used for validation when the generative distribution is unknown. This is the case, for instance, of the correlation coefficient between absolute errors and uncertainties (CC) and of the expected normalized calibration error (ENCE). A robust validation workflow to deal with simulated reference values is proposed. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2403_00423 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Validation of ML-UQ calibration statistics using simulated reference values: a sensitivity analysis Pernot, Pascal Machine Learning Chemical Physics Some popular Machine Learning Uncertainty Quantification (ML-UQ) calibration statistics do not have predefined reference values and are mostly used in comparative studies. In consequence, calibration is almost never validated and the diagnostic is left to the appreciation of the reader. Simulated reference values, based on synthetic calibrated datasets derived from actual uncertainties, have been proposed to palliate this problem. As the generative probability distribution for the simulation of synthetic errors is often not constrained, the sensitivity of simulated reference values to the choice of generative distribution might be problematic, shedding a doubt on the calibration diagnostic. This study explores various facets of this problem, and shows that some statistics are excessively sensitive to the choice of generative distribution to be used for validation when the generative distribution is unknown. This is the case, for instance, of the correlation coefficient between absolute errors and uncertainties (CC) and of the expected normalized calibration error (ENCE). A robust validation workflow to deal with simulated reference values is proposed. |
| title | Validation of ML-UQ calibration statistics using simulated reference values: a sensitivity analysis |
| topic | Machine Learning Chemical Physics |
| url | https://arxiv.org/abs/2403.00423 |