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The widespread adoption of machine learning surrogate models has significantly improved the scale and complexity of systems and processes that can be explored accurately and efficiently using atomistic modeling. However, the inherently…

Chemical Physics · Physics 2025-03-13 Federico Grasselli , Sanggyu Chong , Venkat Kapil , Silvia Bonfanti , Kevin Rossi

The emergence and continued reliance on the Internet and related technologies has resulted in the generation of large amounts of data that can be made available for analyses. However, humans do not possess the cognitive capabilities to…

Machine Learning · Computer Science 2021-01-12 MohammadNoor Injadat , Abdallah Moubayed , Ali Bou Nassif , Abdallah Shami

Recently there has been a surge of interest in operations research (OR) and the machine learning (ML) community in combining prediction algorithms and optimization techniques to solve decision-making problems in the face of uncertainty.…

Optimization and Control · Mathematics 2025-11-11 Utsav Sadana , Abhilash Chenreddy , Erick Delage , Alexandre Forel , Emma Frejinger , Thibaut Vidal

The computational complexity of reasoning within the Dempster-Shafer theory of evidence is one of the main points of criticism this formalism has to face. To overcome this difficulty various approximation algorithms have been suggested that…

Artificial Intelligence · Computer Science 2013-02-18 Mathias Bauer

With model trustworthiness being crucial for sensitive real-world applications, practitioners are putting more and more focus on improving the uncertainty calibration of deep neural networks. Calibration errors are designed to quantify the…

Machine Learning · Computer Science 2024-03-14 Sebastian G. Gruber , Florian Buettner

Statistical models of natural stimuli provide an important tool for researchers in the fields of machine learning and computational neuroscience. A canonical way to quantitatively assess and compare the performance of statistical models is…

Machine Learning · Statistics 2012-09-17 Lucas Theis , Sebastian Gerwinn , Fabian Sinz , Matthias Bethge

AI predictive systems are increasingly embedded in decision making pipelines, shaping high stakes choices once made solely by humans. Yet robust decisions under uncertainty still rely on capabilities that current AI lacks: domain knowledge…

Artificial Intelligence · Computer Science 2025-10-28 Sima Noorani , Shayan Kiyani , George Pappas , Hamed Hassani

Machine learning algorithms are now frequently used in sensitive contexts that substantially affect the course of human lives, such as credit lending or criminal justice. This is driven by the idea that `objective' machines base their…

Machine Learning · Computer Science 2019-01-17 Songül Tolan

Key questions that scientists and engineers typically want to address can be formulated in terms of predictive science. Questions such as: "How well does my computational model represent reality?", "What are the most important parameters in…

Mathematical Software · Computer Science 2012-02-07 Michael M. McKerns , Leif Strand , Tim Sullivan , Alta Fang , Michael A. G. Aivazis

Increasing amounts of available data have led to a heightened need for representing large-scale probabilistic knowledge bases. One approach is to use a probabilistic database, a model with strong assumptions that allow for efficiently…

Artificial Intelligence · Computer Science 2019-04-04 Tal Friedman , Guy Van den Broeck

Modern applications require methods that are computationally feasible on large datasets but also preserve statistical efficiency. Frequently, these two concerns are seen as contradictory: approximation methods that enable computation are…

Methodology · Statistics 2021-06-11 Darren Homrighausen , Daniel J. McDonald

Complex systems are characterized by a huge number of degrees of freedom often interacting in a non-linear manner. In many cases macroscopic states, however, can be characterized by a small number of order parameters that obey stochastic…

Data Analysis, Statistics and Probability · Physics 2012-02-20 David Kleinhans

When facing uncertainty, decision-makers want predictions they can trust. A machine learning provider can convey confidence to decision-makers by guaranteeing their predictions are distribution calibrated -- amongst the inputs that receive…

Machine Learning · Statistics 2021-07-14 Shengjia Zhao , Michael P. Kim , Roshni Sahoo , Tengyu Ma , Stefano Ermon

A recent flurry of research activity has attempted to quantitatively define "fairness" for decisions based on statistical and machine learning (ML) predictions. The rapid growth of this new field has led to wildly inconsistent terminology…

Applications · Statistics 2020-11-23 Shira Mitchell , Eric Potash , Solon Barocas , Alexander D'Amour , Kristian Lum

There is a growing concern about typically opaque decision-making with high-performance machine learning algorithms. Providing an explanation of the reasoning process in domain-specific terms can be crucial for adoption in risk-sensitive…

Computer Vision and Pattern Recognition · Computer Science 2022-11-28 Aditya Chattopadhyay , Stewart Slocum , Benjamin D. Haeffele , Rene Vidal , Donald Geman

Scientists often run experiments to distinguish competing theories. This requires patience, rigor, and ingenuity - there is often a large space of possible experiments one could run. But we need not comb this space by hand - if we represent…

Artificial Intelligence · Computer Science 2016-08-18 Long Ouyang , Michael Henry Tessler , Daniel Ly , Noah Goodman

We introduce a statistical physics inspired supervised machine learning algorithm for classification and regression problems. The method is based on the invariances or stability of predicted results when known data is represented as…

Machine Learning · Statistics 2018-11-19 Patrick Chao , Tahereh Mazaheri , Bo Sun , Nicholas B. Weingartner , Zohar Nussinov

Artificial intelligence has recently experienced remarkable advances, fueled by large models, vast datasets, accelerated hardware, and, last but not least, the transformative power of differentiable programming. This new programming…

Machine Learning · Computer Science 2025-06-25 Mathieu Blondel , Vincent Roulet

Experimental design is crucial for inference where limitations in the data collection procedure are present due to cost or other restrictions. Optimal experimental designs determine parameters that in some appropriate sense make the data…

Machine Learning · Statistics 2016-03-11 Panagiotis Tsilifis , Roger G. Ghanem , Paris Hajali

Mathematical models implemented on a computer have become the driving force behind the acceleration of the cycle of scientific processes. This is because computer models are typically much faster and economical to run than physical…

Computation · Statistics 2021-07-05 Vojtech Kejzlar , Mookyong Son , Shrijita Bhattacharya , Tapabrata Maiti