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We explore unique considerations involved in fitting ML models to data with very high precision, as is often required for science applications. We empirically compare various function approximation methods and study how they scale with…

Machine Learning · Computer Science 2023-02-01 Eric J. Michaud , Ziming Liu , Max Tegmark

A much studied issue is the extent to which the confidence scores provided by machine learning algorithms are calibrated to ground truth probabilities. Our starting point is that calibration is seemingly incompatible with class weighting, a…

Machine Learning · Computer Science 2022-08-02 Andrew Caplin , Daniel Martin , Philip Marx

Partial model personalization, which encompasses both shared and personal variables in its formulation, is a critical optimization problem in federated learning. It balances individual client needs with collective knowledge utilization, and…

Optimization and Control · Mathematics 2023-10-02 Yiming Chen , Liyuan Cao , Kun Yuan , Zaiwen Wen

Advances in Large Language Models (LLMs) paved the way for their emerging applications in various domains, such as human behavior simulations, where LLMs could augment human-generated data in social science research and machine learning…

Machine Learning · Computer Science 2025-04-08 Ngoc Bui , Hieu Trung Nguyen , Shantanu Kumar , Julian Theodore , Weikang Qiu , Viet Anh Nguyen , Rex Ying

Conformal prediction is widely used to equip black-box machine learning models with uncertainty quantification, offering formal coverage guarantees under exchangeable data. However, these guarantees fail when faced with subpopulation…

Machine Learning · Computer Science 2025-11-10 Nien-Shao Wang , Duygu Nur Yaldiz , Yavuz Faruk Bakman , Sai Praneeth Karimireddy

The advancement of Large Language Models (LLMs) for domain applications in fields such as materials science and engineering depends on the development of fine-tuning strategies that adapt models for specialized, technical capabilities. In…

Computation and Language · Computer Science 2024-09-06 Wei Lu , Rachel K. Luu , Markus J. Buehler

Accurate probabilistic predictions can be characterized by two properties -- calibration and sharpness. However, standard maximum likelihood training yields models that are poorly calibrated and thus inaccurate -- a 90% confidence interval…

Machine Learning · Computer Science 2025-05-14 Volodymyr Kuleshov , Shachi Deshpande

A well-calibrated neural model produces confidence (probability outputs) closely approximated by the expected accuracy. While prior studies have shown that mixup training as a data augmentation technique can improve model calibration on…

Computation and Language · Computer Science 2022-03-16 Seo Yeon Park , Cornelia Caragea

While mixture of linear regressions (MLR) is a well-studied topic, prior works usually do not analyze such models for prediction error. In fact, {\em prediction} and {\em loss} are not well-defined in the context of mixtures. In this paper,…

Machine Learning · Statistics 2022-05-27 Avishek Ghosh , Arya Mazumdar , Soumyabrata Pal , Rajat Sen

An increasingly common use case for machine learning models is augmenting the abilities of human decision makers. For classification tasks where neither the human or model are perfectly accurate, a key step in obtaining high performance is…

Machine Learning · Computer Science 2021-10-04 Gavin Kerrigan , Padhraic Smyth , Mark Steyvers

Running machine learning algorithms on large and rapidly growing volumes of data is often computationally expensive, one common trick to reduce the size of a data set, and thus reduce the computational cost of machine learning algorithms,…

Machine Learning · Computer Science 2022-01-25 Shaojie Tang , Jing Yuan

Probabilistic predictions can be evaluated through comparisons with observed label frequencies, that is, through the lens of calibration. Recent scholarship on algorithmic fairness has started to look at a growing variety of…

Machine Learning · Computer Science 2023-05-16 Benedikt Höltgen , Robert C Williamson

A reliable deep learning system should be able to accurately express its confidence with respect to its predictions, a quality known as calibration. One of the most effective ways to produce reliable confidence estimates with a pre-trained…

Machine Learning · Computer Science 2024-10-10 Thomas P. Zollo , Zhun Deng , Jake C. Snell , Toniann Pitassi , Richard Zemel

As an intrinsic and fundamental property of big data, data heterogeneity exists in a variety of real-world applications, such as precision medicine, autonomous driving, financial applications, etc. For machine learning algorithms, the…

Machine Learning · Computer Science 2023-04-04 Jiashuo Liu , Jiayun Wu , Bo Li , Peng Cui

A suitable scalar metric can help measure multi-calibration, defined as follows. When the expected values of observed responses are equal to corresponding predicted probabilities, the probabilistic predictions are known as "perfectly…

Methodology · Statistics 2026-04-17 Ido Guy , Daniel Haimovich , Fridolin Linder , Nastaran Okati , Lorenzo Perini , Niek Tax , Mark Tygert

Accurate quantification of uncertainty is crucial for real-world applications of machine learning. However, modern deep neural networks still produce unreliable predictive uncertainty, often yielding over-confident predictions. In this…

Machine Learning · Computer Science 2020-10-29 Peng Cui , Wenbo Hu , Jun Zhu

Models often need to be constrained to a certain size for them to be considered interpretable. For example, a decision tree of depth 5 is much easier to understand than one of depth 50. Limiting model size, however, often reduces accuracy.…

Machine Learning · Computer Science 2020-07-02 Abhishek Ghose , Balaraman Ravindran

We extend the problem of obtaining an estimator for the finite population mean parameter incorporating complete auxiliary information through calibration estimation in survey sampling but considering a functional data framework. The…

Statistics Theory · Mathematics 2013-02-06 Santiago Gallón , Jean-Michel Loubes , Fabrice Gamboa

Mixture models have attracted significant attention due to practical effectiveness and comprehensive theoretical foundations. A persisting challenge is model misspecification, which occurs when the model to be fitted has more mixture…

Machine Learning · Computer Science 2026-03-09 Zhankun Luo , Abolfazl Hashemi

In the drug discovery process, where experiments can be costly and time-consuming, computational models that predict drug-target interactions are valuable tools to accelerate the development of new therapeutic agents. Estimating the…

Machine Learning · Computer Science 2024-07-22 Hannah Rosa Friesacher , Ola Engkvist , Lewis Mervin , Yves Moreau , Adam Arany