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Effectively modeling phenomena present in highly nonlinear dynamical systems whilst also accurately quantifying uncertainty is a challenging task, which often requires problem-specific techniques. We present a novel, domain-agnostic…

Machine Learning · Statistics 2021-10-26 Thomas M. McDonald , Mauricio A. Álvarez

Molecular Dynamics (MD) simulations are fundamental computational tools for the study of proteins and their free energy landscapes. However, sampling protein conformational changes through MD simulations is challenging due to the relatively…

Biomolecules · Quantitative Biology 2023-07-20 Diego E. Kleiman , Hassan Nadeem , Diwakar Shukla

Deep learning is catalyzing a scientific revolution fueled by big data, accessible toolkits, and powerful computational resources, impacting many fields including protein structural modeling. Protein structural modeling, such as predicting…

Biomolecules · Quantitative Biology 2020-07-17 Wenhao Gao , Sai Pooja Mahajan , Jeremias Sulam , Jeffrey J. Gray

Context: The importance of the feature modeling for the software product lines considering the modeling and management of the variability. Objective: Define a protocol to conduct a systematic mapping study to summarize and synthesize the…

Software Engineering · Computer Science 2021-03-31 Samuel Sepúlveda , Marcelo Esperguel

Scientists often use observational time series data to study complex natural processes, but regression analyses often assume simplistic dynamics. Recent advances in deep learning have yielded startling improvements to the performance of…

Machine Learning · Computer Science 2023-04-21 Cory Shain , William Schuler

Systems biology relies on mathematical models that often involve complex and intractable likelihood functions, posing challenges for efficient inference and model selection. Generative models, such as normalizing flows, have shown…

Quantitative Methods · Quantitative Biology 2023-12-06 Vincent D. Zaballa , Elliot E. Hui

Identifying a linear system model from data has wide applications in control theory. The existing work on finite sample analysis for linear system identification typically uses data from a single system trajectory under i.i.d random inputs,…

Systems and Control · Electrical Eng. & Systems 2023-09-19 Lei Xin , George Chiu , Shreyas Sundaram

In this paper, we study connections between the classical model-based approach to nonlinear system theory, where systems are represented by equations, and the nonlinear behavioral approach, where systems are defined as sets of trajectories.…

Optimization and Control · Mathematics 2024-05-30 Antonio Fazzi , Alessandro Chiuso

A series of examples of computational models is provided, where the model aim is to interpret numerical results in terms of internal states of agents minds. Two opposite strategies or research can be distinguished in the literature. First…

Physics and Society · Physics 2014-08-26 Krzysztof Kulakowski , Piotr Gronek , Antoni Dydejczyk

A Profile Mixture Model is a model of protein evolution, describing sequence data in which sites are assumed to follow many related substitution processes on a single evolutionary tree. The processes depend in part on different amino acid…

Populations and Evolution · Quantitative Biology 2020-07-07 Samaneh Yourdkhani , Elizabeth S. Allman , John A. Rhodes

Linear model trees are regression trees that incorporate linear models in the leaf nodes. This preserves the intuitive interpretation of decision trees and at the same time enables them to better capture linear relationships, which is hard…

Machine Learning · Statistics 2024-07-10 Jakob Raymaekers , Peter J. Rousseeuw , Tim Verdonck , Ruicong Yao

The Bayesian approach to data analysis provides a powerful way to handle uncertainty in all observations, model parameters, and model structure using probability theory. Probabilistic programming languages make it easier to specify and fit…

Modeling dynamical systems is important in many disciplines, e.g., control, robotics, or neurotechnology. Commonly the state of these systems is not directly observed, but only available through noisy and potentially high-dimensional…

Machine Learning · Statistics 2014-10-29 Niklas Wahlström , Thomas B. Schön , Marc Peter Deisenroth

The growing complexity of modern practical problems puts high demands on the mathematical modelling. Given that various models can be used for modelling one physical phenomenon, the role of model comparison and model choice becomes…

Category Theory · Mathematics 2021-08-16 Dmitrii Legatiuk

Mathematical modelling and numerical simulations of interaction populations are crucial topics in systems biology. The interactions of ecological models may occur among individuals of the same species or individuals of different species.…

Quantitative Methods · Quantitative Biology 2017-09-04 Sarbaz H. A. Khoshnaw

MOTIVATION: Proteins fold into complex structures that are crucial for their biological functions. Experimental determination of protein structures is costly and therefore limited to a small fraction of all known proteins. Hence, different…

Biomolecules · Quantitative Biology 2018-04-18 David Menéndez Hurtado , Karolis Uziela , Arne Elofsson

Biological systems are often modelled at different levels of abstraction depending on the particular aims/resources of a study. Such different models often provide qualitatively concordant predictions over specific parametrisations, but it…

Machine Learning · Statistics 2016-05-10 Giulio Caravagna , Luca Bortolussi , Guido Sanguinetti

Model-free learning-based control methods have seen great success recently. However, such methods typically suffer from poor sample complexity and limited convergence guarantees. This is in sharp contrast to classical model-based control,…

Optimization and Control · Mathematics 2020-06-16 Guannan Qu , Chenkai Yu , Steven Low , Adam Wierman

Modeling complex physical dynamics is a fundamental task in science and engineering. Traditional physics-based models are sample efficient, and interpretable but often rely on rigid assumptions. Furthermore, direct numerical approximation…

Machine Learning · Computer Science 2023-03-02 Rui Wang , Rose Yu

Probabilistic models analyze data by relying on a set of assumptions. Data that exhibit deviations from these assumptions can undermine inference and prediction quality. Robust models offer protection against mismatch between a model's…

Machine Learning · Statistics 2018-06-20 Yixin Wang , Alp Kucukelbir , David M. Blei