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Deep learning models are being adopted and applied across various critical medical tasks, yet they are primarily trained to provide point predictions without providing degrees of confidence. Medical practitioner’s trustworthiness of deep learning models is increased when paired with uncertainty estimations. Conformal Prediction has emerged as a promising method to pair machine learning models with prediction intervals, allowing for a view of the model’s uncertainty. However, popular uncertainty estimation methods for conformal prediction fail to provide highly accurate heteroskedastic intervals. In this paper, we propose a method to estimate the uncertainty of each sample by calculating the variance obtained from a Deep Regression Forest. We show that the deep regression forest variance improves the efficiency and coverage of normalized inductive conformal prediction when applied on an anti-cancer drug sensitivity prediction task.
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This content will become publicly available on March 6, 2026
Assessing Classification Models of Pharmaceuticals With Conformal Prediction
ABSTRACT Conformal predictions transform a measurable, heuristic notion of uncertainty into statistically valid confidence intervals such that, for a future sample, the true class prediction will be included in the conformal prediction set at a predetermined confidence. In a Bayesian perspective, common estimates of uncertainty in multivariate classification, namelyp‐values, only provide the probability that the data fits the presumed class model,P(D|M). Conformal predictions, on the other hand, address the more meaningful probability that a model fits the data,P(M|D). Herein, two methods to perform inductive conformal predictions are investigated—the traditional Split Conformal Prediction that uses an external calibration set and a novel Bagged Conformal Prediction, closely related to Cross Conformal Predictions, that utilizes bagging to calibrate the heuristic notions of uncertainty. Methods for preprocessing the conformal prediction scores to improve performance are discussed and investigated. These conformal prediction strategies are applied to identifying four non‐steroidal anti‐inflammatory drugs (NSAIDs) from hyperspectral Raman imaging data. In addition to assigning meaningful confidence intervals on the model results, we herein demonstrate how conformal predictions can add additional diagnostics for model quality and method stability.
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- Award ID(s):
- 2003839
- PAR ID:
- 10576958
- Publisher / Repository:
- Wiley Blackwell (John Wiley & Sons)
- Date Published:
- Journal Name:
- Journal of Chemometrics
- Volume:
- 39
- Issue:
- 3
- ISSN:
- 0886-9383
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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