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Molecular Property Prediction (MPP) is vital for drug discovery, crop protection, and environmental science. Over the last decades, diverse computational techniques have been developed, from using simple physical and chemical properties and…

Machine Learning · Computer Science 2024-04-08 Afnan Sultan , Jochen Sieg , Miriam Mathea , Andrea Volkamer

Many supervised machine learning tasks, such as future state prediction in dynamical systems, require precise modeling of a forecast's uncertainty. The Multiple Hypotheses Prediction (MHP) approach addresses this problem by providing…

Machine Learning · Computer Science 2021-10-07 Tobias Leemann , Moritz Sackmann , Jörn Thielecke , Ulrich Hofmann

Full likelihood-based inference for high-dimensional multivariate extreme value distributions, or max-stable processes, is feasible when incorporating occurrence times of the maxima; without this information, $d$-dimensional likelihood…

Methodology · Statistics 2015-04-01 J. L. Wadsworth

Markov decision processes (MDPs) with rewards are a widespread and well-studied model for systems that make both probabilistic and nondeterministic choices. A fundamental result about MDPs is that their minimal and maximal expected rewards…

Logic in Computer Science · Computer Science 2024-11-26 Kevin Batz , Benjamin Lucien Kaminski , Christoph Matheja , Tobias Winkler

We show that the method of maximum-likelihood estimation, recently introduced in the context of quantum process tomography, can be applied to the determination of Mueller matrices characterizing the polarization properties of classical…

Optics · Physics 2009-11-11 A. Aiello , G. Puentes , D. Voigt , J. P. Woerdman

This paper proposes maximum (quasi)likelihood estimation for high dimensional factor models with regime switching in the loadings. The model parameters are estimated jointly by the EM (expectation maximization) algorithm, which in the…

Econometrics · Economics 2023-04-11 Giovanni Urga , Fa Wang

The median probability model (MPM) Barbieri and Berger (2004) is defined as the model consisting of those variables whose marginal posterior probability of inclusion is at least 0.5. The MPM rule yields the best single model for prediction…

Statistics Theory · Mathematics 2018-08-20 Marilena Barbieri , James O. Berger , Edward I. George , Veronika Rockova

In real life, we frequently come across data sets that involve some independent explanatory variable(s) generating a set of ordinal responses. These ordinal responses may correspond to an underlying continuous latent variable, which is…

Methodology · Statistics 2024-01-08 Arijit Pyne , Subhrajyoty Roy , Abhik Ghosh , Ayanendranath Basu

In this paper, we characterize Probabilistic Principal Component Analysis in Hilbert spaces and demonstrate how the optimal solution admits a representation in dual space. This allows us to develop a generative framework for kernel methods.…

Machine Learning · Computer Science 2023-07-20 Henri De Plaen , Johan A. K. Suykens

This paper is about models for a vector of probabilities whose elements must have a multiplicative structure and sum to 1 at the same time; in certain applications, as basket analysis, these models may be seen as a constrained version of…

Statistics Theory · Mathematics 2018-04-17 Antonio Forcina

To fill the gap between accurate (and expensive) ab initio calculations and efficient atomistic simulations based on empirical interatomic potentials, a new class of descriptions of atomic interactions has emerged and been widely applied;…

Materials Science · Physics 2024-03-28 Tongqi Wen , Linfeng Zhang , Han Wang , Weinan E , David J. Srolovitz

The recently developed theory of extended generating functions of symplectic maps are combined with methods to prove invertibility via high-order Taylor model methods to obtain rigorous lower bounds for the domains of definition of…

Dynamical Systems · Mathematics 2025-04-29 B. Erdelyi , J. Hoefkens , M. Berz

Probabilistic prediction of stochastic dynamical systems (SDSs) aims to accurately predict the conditional probability distributions of future states. However, accurate probabilistic predictions tightly hinge on accurate distributional…

Optimization and Control · Mathematics 2026-04-21 Tao Xu , Jianping He

For the basic maximum likelihood estimating function of the two parameters Weibull distribution, a simple proof on its global monotonicity is given to ensure the existence and uniqueness of its solution. The boundary of the function's…

Methodology · Statistics 2009-10-04 DeTao Mao , Wenyuan Li

Birnbaum-Saunders models have been widely used to model positively skewed data. In this paper, we introduce a bivariate Birnbaum-Saunders distribution which has the means as parameters. We present some properties of the univariate and…

Methodology · Statistics 2018-05-01 Helton Saulo , Jeremias Leão , Roberto Vila , Victor Leiva , Vera Tomazella

The maximum-likelihood method for quantum estimation is reviewed and applied to the reconstruction of density matrix of spin and radiation as well as to the determination of several parameters of interest in quantum optics.

Quantum Physics · Physics 2009-11-07 M. G. A. Paris , G. M. D'Ariano , M. F. Sacchi

Most scientific publications follow the familiar recipe of (i) obtain data, (ii) fit a model, and (iii) comment on the scientific relevance of the effects of particular covariates in that model. This approach, however, ignores the fact that…

Methodology · Statistics 2021-03-08 Nicholas Kissel , Lucas Mentch

State-space models (SSMs) are a highly expressive model class for learning patterns in time series data and for system identification. Deterministic versions of SSMs (e.g. LSTMs) proved extremely successful in modeling complex time series…

Determinantal point processes (DPPs) are probabilistic models for repulsion. When used to represent the occurrence of random subsets of a finite base set, DPPs allow to model global negative associations in a mathematically elegant and…

Statistics Theory · Mathematics 2019-01-29 Kayvan Sadeghi , Alessandro Rinaldo

Empirical economic research frequently applies maximum likelihood estimation in cases where the likelihood function is analytically intractable. Most of the theoretical literature focuses on maximum simulated likelihood (MSL) estimators,…

Econometrics · Economics 2019-08-13 Michael Griebel , Florian Heiss , Jens Oettershagen , Constantin Weiser