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We use machine learning algorithms to detect the crystalline phase in undercooled melts in molecular dynamics simulations. Our classification method is based on local conformation and environmental fingerprints of individual monomers. In…
Imitation is a basic updating mechanism for strategy evolution in structured populations, determining how individuals sample social information and translate it into behavioral changes. Higher-order networks, such as hypergraphs, generalize…
Observational time series data often exhibit both cyclic temporal trends and autocorrelation and may also depend on covariates. As such, there is a need for flexible regression models that are able to capture these trends and model any…
We propose a statistical tool to compare the scaling behaviour of turbulence in pairs of molecular cloud maps. Using artificial maps with well defined spatial properties, we calibrate the method and test its limitations to ultimately apply…
Cold-atom experiments based on alkali-like atoms provide us with a tool to experimentally realize Hubbard models with a large number $N$ of components. The value of $N$ can be seen as a new handle to tune the properties of the system,…
The function of biomolecules such as proteins depends on their ability to interconvert between a wide range of structures or "conformations." Researchers have endeavored for decades to develop computational methods to predict the…
Integrative modeling of macromolecular assemblies allows for structural characterization of large assemblies that are recalcitrant to direct experimental observation. A Bayesian inference approach facilitates combining data from…
One important preprocessing step in the analysis of microarray data is background subtraction. In high-density oligonucleotide arrays this is recognized as a crucial step for the global performance of the data analysis from raw intensities…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
A mixture of multivariate Poisson-log normal factor analyzers is introduced by imposing constraints on the covariance matrix, which resulted in flexible models for clustering purposes. In particular, a class of eight parsimonious mixture…
Biclustering is an unsupervised data mining technique that aims to unveil patterns (biclusters) from gene expression data matrices. In the framework of this thesis, we propose new biclustering algorithms for microarray data. The latter is…
The shrinking core model describes the reaction of a spherical solid particle with a surrounding fluid. In this work, we revisit the SCM by deriving it from the underlying physical processes and performing a careful non-dimensionalisation,…
A data-driven model identification strategy is developed for dynamical systems near a supercritical Hopf bifurcation with nonautonomous inputs. This strategy draws on phase-amplitude reduction techniques, leveraging an analytical…
The class of index-mixed copulas is introduced and its properties are investigated. Index-mixed copulas are constructed from given base copulas and a random index vector, and show a rather remarkable degree of analytical tractability. The…
We present a flexible and scalable approach to address the challenges of charged particle track reconstruction in real-time event filters (Level-1 triggers) in collider physics experiments. The method described here is based on a full-mesh…
Resonance energy transfer methods are in wide use for evaluating protein-protein interactions and protein conformational changes in living cells. Fluorescence resonance energy transfer (FRET) measures energy transfer as a function of the…
In this paper, we study the modeling and the classification of functional data presenting regime changes over time. We propose a new model-based functional mixture discriminant analysis approach based on a specific hidden process regression…
We combine technical, experimental and theoretical efforts to investigate the collective dynamics of artificial microcilia in a viscous fluid. We take advantage of soft-lithography and colloidal self-assembly to devise microcapets made of…
Functional data analysis almost always involves smoothing discrete observations into curves, because they are never observed in continuous time and rarely without error. Although smoothing parameters affect the subsequent inference,…
Amphiphilic molecules spontaneously form self-assembly structures based on physical conditions such as molecular structure, concentration, and temperature. These structures exhibit various useful functions according to their morphology. The…