Inference and Prediction of Generic Physiologically-Based Kinetic Models

Fit and simulate any kind of physiologically-based kinetic ('PBK') models whatever the number of compartments. Moreover, it allows to account for any link between pairs of compartments, as well as any link of each of the compartments with the external medium. Such generic PBK models have today applications in pharmacology (PBPK models) to describe drug effects, in toxicology and ecotoxicology (PBTK models) to describe chemical substance effects. In case of exposure to a parent compound (drug or chemical) the 'rPBK' package allows to consider metabolites, whatever their number and their phase (I, II, ...). Last but not least, package 'rPBK' can also be used for dynamic flux balance analysis (dFBA) to deal with metabolic networks. See also Charles et al. (2022) .

Interface to 'Python' Package 'StepMix'

This is an interface for the 'Python' package 'StepMix'. It is a 'Python' package following the scikit-learn API for model-based clustering and generalized mixture modeling (latent class/profile analysis) of continuous and categorical data. 'StepMix' handles missing values through Full Information Maximum Likelihood (FIML) and provides multiple stepwise Expectation-Maximization (EM) estimation methods based on pseudolikelihood theory. Additional features include support for covariates and distal outcomes, various simulation utilities, and non-parametric bootstrapping, which allows inference in semi-supervised and unsupervised settings. Software paper available at .

Elevation and GPS Data Visualisation

Simpler processing of digital elevation model and GPS trace data for use with the 'rayshader' package.

Bayesian Inference of TKTD Models

Advanced methods for a valuable quantitative environmental risk assessment using Bayesian inference of survival Data with toxicokinetics toxicodynamics (TKTD) models. Among others, it facilitates Bayesian inference of the general unified threshold model of survival (GUTS). See models description in Jager et al. (2011) and implementation using Bayesian inference in Baudrot and Charles (2019) .

Univariate and Multivariate Model-Based Clustering in Group-Specific Functional Subspaces

The funHDDC algorithm allows to cluster functional univariate (Bouveyron and Jacques, 2011, ) or multivariate data (Schmutz et al., 2018) by modeling each group within a specific functional subspace.

Methods for ''A Fast Alternative for the R x C Ecological Inference Case''

Estimates the probability matrix for the R×C Ecological Inference problem using the Expectation-Maximization Algorithm with four approximation methods for the E-Step, and an exact method as well. It also provides a bootstrap function to estimate the standard deviation of the estimated probabilities. In addition, it has functions that aggregate rows optimally to have more reliable estimates in cases of having few data points. For comparing the probability estimates of two groups, a Wald test routine is implemented. The library has data from the first round of the Chilean Presidential Election 2021 and can also generate synthetic election data. Methods described in Thraves, Charles; Ubilla, Pablo; Hermosilla, Daniel (2024) ''A Fast Ecological Inference Algorithm for the R×C case'' .

Extended Structural Equation Modelling

Create structural equation models that can be manipulated programmatically. Models may be specified with matrices or paths (LISREL or RAM) Example models include confirmatory factor, multiple group, mixture distribution, categorical threshold, modern test theory, differential Fit functions include full information maximum likelihood, maximum likelihood, and weighted least squares. equations, state space, and many others. Support and advanced package binaries available at < https://openmx.ssri.psu.edu>. The software is described in Neale, Hunter, Pritikin, Zahery, Brick, Kirkpatrick, Estabrook, Bates, Maes, & Boker (2016) .

Estimating Abundance of Clones from DNA Fragmentation Data

Estimate the abundance of cell clones from the distribution of lengths of DNA fragments (as created by sonication, whence `sonicLength'). The algorithm in "Estimating abundances of retroviral insertion sites from DNA fragment length data" by Berry CC, Gillet NA, Melamed A, Gormley N, Bangham CR, Bushman FD. Bioinformatics; 2012 Mar 15;28(6):755-62 is implemented. The experimental setting and estimation details are described in detail there. Briefly, integration of new DNA in a host genome (due to retroviral infection or gene therapy) can be tracked using DNA sequencing, potentially allowing characterization of the abundance of individual cell clones bearing distinct integration sites. The locations of integration sites can be determined by fragmenting the host DNA (via sonication or fragmentase), breaking the newly integrated DNA at a known sequence, amplifying the fragments containing both host and integrated DNA, sequencing those amplicons, then mapping the host sequences to positions on the reference genome. The relative number of fragments containing a given position in the host genome estimates the relative abundance of cells hosting the corresponding integration site, but that number is not available and the count of amplicons per fragment varies widely. However, the expected number of distinct fragment lengths is a function of the abundance of cells hosting an integration site at a given position and a certain nuisance parameter. The algorithm implicitly estimates that function to estimate the relative abundance.

Estimation of Multinormal Mixture Distribution

Fit multivariate mixture of normal distribution using covariance structure.

Framework for Specifying and Simulating Individual Based Models

A framework which provides users a set of useful primitive elements for specifying individual based simulation models, with special attention models for infectious disease epidemiology. Users build models by specifying variables for each characteristic of individuals in the simulated population by using data structures exposed by the package. The package provides efficient methods for finding subsets of individuals based on these variables, or cohorts. Cohorts can then be targeted for variable updates or scheduled for events. Variable updates queued during a time step are executed at the end of a discrete time step, and the code places no restrictions on how individuals are allowed to interact. These data structures are designed to provide an intuitive way for users to turn their conceptual model of a system into executable code, which is fast and memory efficient.