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The use of high-dimensional regression techniques from machine learning has significantly improved the quantitative accuracy of interatomic potentials. Atomic simulations can now plausibly target quantitative predictions in a variety of…

Materials Science · Physics 2025-03-04 Danny Perez , Aparna P. A. Subramanyam , Ivan Maliyov , Thomas D. Swinburne

Decisions based partly or solely on predictions from probabilistic models may be sensitive to model misspecification. Statisticians are taught from an early stage that "all models are wrong", but little formal guidance exists on how to…

Methodology · Statistics 2015-03-09 James Watson , Chris Holmes

A key factor in ensuring the accuracy of computer simulations that model physical systems is the proper calibration of their parameters based on real-world observations or experimental data. Inevitably, uncertainties arise, and Bayesian…

Computational Engineering, Finance, and Science · Computer Science 2026-02-25 Daniel Andrés Arcones , Martin Weiser , Phaedon-Stelios Koutsourelakis , Jörg F. Unger

Simulation-based inference (SBI) methods such as approximate Bayesian computation (ABC), synthetic likelihood, and neural posterior estimation (NPE) rely on simulating statistics to infer parameters of intractable likelihood models.…

Machine Learning · Statistics 2023-10-06 Daolang Huang , Ayush Bharti , Amauri Souza , Luigi Acerbi , Samuel Kaski

Practical model building processes are often time-consuming because many different models must be trained and validated. In this paper, we introduce a novel algorithm that can be used for computing the lower and the upper bounds of model…

Machine Learning · Statistics 2014-02-11 Yoshiki Suzuki , Kohei Ogawa , Yuki Shinmura , Ichiro Takeuchi

Popular explanation methods often produce unreliable feature importance scores due to missingness bias, a systematic distortion that arises when models are probed with ablated, out-of-distribution inputs. Existing solutions treat this as a…

Machine Learning · Computer Science 2026-03-24 Shailesh Sridhar , Anton Xue , Eric Wong

Finding general evaluation metrics for unsupervised representation learning techniques is a challenging open research question, which recently has become more and more necessary due to the increasing interest in unsupervised methods. Even…

Computer Vision and Pattern Recognition · Computer Science 2022-03-02 Bonifaz Stuhr , Jürgen Brauer

The statistical machine learning community has demonstrated considerable resourcefulness over the years in developing highly expressive tools for estimation, prediction, and inference. The bedrock assumptions underlying these developments…

Methodology · Statistics 2022-02-10 Alnur Ali , Maxime Cauchois , John C. Duchi

We tackle the problem of computing counterfactual explanations -- minimal changes to the features that flip an undesirable model prediction. We propose a solution to this question for linear Support Vector Machine (SVMs) models. Moreover,…

Machine Learning · Computer Science 2022-12-16 Sebastian Salazar , Samuel Denton , Ansaf Salleb-Aouissi

In over-identified models, misspecification -- the norm rather than exception -- fundamentally changes what estimators estimate. Different estimators imply different estimands rather than different efficiency for the same target. A review…

Econometrics · Economics 2026-02-23 Isaiah Andrews , Jiafeng Chen , Otavio Tecchio

Missing values are unavoidable in many applications of machine learning and present challenges both during training and at test time. When variables are missing in recurring patterns, fitting separate pattern submodels have been proposed as…

Machine Learning · Computer Science 2023-11-27 Lena Stempfle , Ashkan Panahi , Fredrik D. Johansson

A key condition for obtaining reliable estimates of the causal effect of a treatment is overlap (a.k.a. positivity): the distributions of the features used to perform causal adjustment cannot be too different in the treated and control…

Methodology · Statistics 2021-04-14 Alexander D'Amour , Alexander Franks

Missing data are a concern in many real world data sets and imputation methods are often needed to estimate the values of missing data, but data sets with excessive missingness and high dimensionality challenge most approaches to…

Machine Learning · Statistics 2021-04-22 Andrew J. Becker , James P. Bagrow

We analyze the behavior of approximate Bayesian computation (ABC) when the model generating the simulated data differs from the actual data generating process; i.e., when the data simulator in ABC is misspecified. We demonstrate both…

Statistics Theory · Mathematics 2020-12-17 David T. Frazier , Christian P. Robert , Judith Rousseau

Machine learning (ML) models are typically optimized for their accuracy on a given dataset. However, this predictive criterion rarely captures all desirable properties of a model, in particular how well it matches a domain expert's…

Machine Learning · Computer Science 2022-07-07 Damien Teney , Maxime Peyrard , Ehsan Abbasnejad

This paper considers nonparametric identification and estimation of the regression function when a covariate is mismeasured. The measurement error need not be classical. Employing the small measurement error approximation, we establish…

Econometrics · Economics 2024-03-19 Kirill S. Evdokimov , Andrei Zeleneev

In this paper, we propose a model averaging approach for addressing model uncertainty in the context of partial linear functional additive models. These models are designed to describe the relation between a response and mixed-types of…

Methodology · Statistics 2023-06-12 Shishi Liu , Jingxiao Zhang

We study a linear statistical model where outcomes depend on regressors with fixed population coefficients and observation-specific latent coefficients, along with measurement errors. A decision-maker estimates population coefficients and…

Theoretical Economics · Economics 2026-04-15 Junnan He , Lin Hu , Matthew Kovach , Anqi Li

As one of the most commonly seen data challenges, missing data, in particular, multiple, non-monotone missing patterns, complicates estimation and inference due to the fact that missingness mechanisms are often not missing at random, and…

Methodology · Statistics 2025-04-21 Jianing Dong , Raymond K. W. Wong , Kwun Chuen Gary Chan

Previous work has highlighted that existing post-hoc explanation methods exhibit disparities in explanation fidelity (across 'race' and 'gender' as sensitive attributes), and while a large body of work focuses on mitigating these issues at…

Machine Learning · Computer Science 2024-01-29 Vishwali Mhasawade , Salman Rahman , Zoe Haskell-Craig , Rumi Chunara