Metadynamics is a state of the art biomolecular simulation technique. Plumed Tribello, G.A. et al. (2014) <doi:10.1016/j.cpc.2013.09.018> program makes it possible to perform metadynamics using various simulation codes. The results of metadynamics done in Plumed can be analyzed by metadynminer'. The package metadynminer reads 1D and 2D metadynamics hills files from Plumed package. It uses a fast algorithm by Hosek, P. and Spiwok, V. (2016) <doi:10.1016/j.cpc.2015.08.037> to calculate a free energy surface from hills. Minima can be located and plotted on the free energy surface. Transition states can be analyzed by Nudged Elastic Band method by Henkelman, G. and Jonsson, H. (2000) <doi:10.1063/1.1323224>. Free energy surfaces, minima and transition paths can be plotted to produce publication quality images.

This package provides statistical auditing, risk documentation, and reporting tools to support AI governance workflows for employment and hiring decision systems. Implements the EEOC four-fifths adverse impact rule (Equal Employment Opportunity Commission, 1978, <https://www.ecfr.gov/current/title-29/subtitle-B/chapter-XIV/part-1607>), NYC Local Law 144 bias audit requirements (New York City, 2023, <https://www.nyc.gov/site/dca/about/automated-employment-decision-tools.page>), and the AI Risk Management Framework checklist items from the National Institute of Standards and Technology (2023, <doi:10.6028/NIST.AI.100-1>). Optionally supports EU AI Act high-risk classification (European Parliament and Council, 2024, <https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=CELEX:32024R1689>). The package does not provide legal advice or certify legal compliance; it is a statistical and documentation support tool.

Expands iNEXT to include the estimation of sample completeness and evenness. The package provides simple functions to perform the following four-step biodiversity analysis: STEP 1: Assessment of sample completeness profiles. STEP 2a: Analysis of size-based rarefaction and extrapolation sampling curves to determine whether the asymptotic diversity can be accurately estimated. STEP 2b: Comparison of the observed and the estimated asymptotic diversity profiles. STEP 3: Analysis of non-asymptotic coverage-based rarefaction and extrapolation sampling curves. STEP 4: Assessment of evenness profiles. The analyses in STEPs 2a, 2b and STEP 3 are mainly based on the previous iNEXT package. Refer to the iNEXT package for details. This package is mainly focusing on the computation for STEPs 1 and 4. See Chao et al. (2020) <doi:10.1111/1440-1703.12102> for statistical background.

This package performs a series of offline and/or online change-point detection algorithms for 1) univariate mean: <doi:10.1214/20-EJS1710>, <arXiv:2006.03283>; 2) univariate polynomials: <doi:10.1214/21-EJS1963>; 3) univariate and multivariate nonparametric settings: <doi:10.1214/21-EJS1809>, <doi:10.1109/TIT.2021.3130330>; 4) high-dimensional covariances: <doi:10.3150/20-BEJ1249>; 5) high-dimensional networks with and without missing values: <doi:10.1214/20-AOS1953>, <arXiv:2101.05477>, <arXiv:2110.06450>; 6) high-dimensional linear regression models: <arXiv:2010.10410>, <arXiv:2207.12453>; 7) high-dimensional vector autoregressive models: <arXiv:1909.06359>; 8) high-dimensional self exciting point processes: <arXiv:2006.03572>; 9) dependent dynamic nonparametric random dot product graphs: <arXiv:1911.07494>; 10) univariate mean against adversarial attacks: <arXiv:2105.10417>.

This package provides density, cumulative distribution function, quantile function, random number generation, survival function, hazard rate function, statistical properties, classical point and interval estimation (maximum likelihood, ordinary least squares, weighted least squares, Cramer-von Mises, and maximum product of spacings), Bayesian estimation under symmetric and asymmetric loss functions (squared error, entropy, precautionary, and generalized entropy loss functions) with highest posterior density intervals, censoring schemes (random, Type-I, Type-II, and progressive Type-II censoring), and real data applications for the Modified Topp-Leone distribution. Methods are based on Singh et al. (2025) <https://statassoc.or.th>, Cheng and Amin (1983) <doi:10.1111/j.2517-6161.1983.tb01267.x>, Swain et al. (1988) <doi:10.1080/00949658808811094>, Chen and Shao (1999) <doi:10.1080/10618600.1999.10474802>, and Balakrishnan and Aggarwala (2000) <doi:10.1007/978-1-4612-1178-5>.

Univariate feature selection and compound covariate methods under the Cox model with high-dimensional features (e.g., gene expressions). Available are survival data for non-small-cell lung cancer patients with gene expressions (Chen et al 2007 New Engl J Med) <DOI:10.1056/NEJMoa060096>, statistical methods in Emura et al (2012 PLoS ONE) <DOI:10.1371/journal.pone.0047627>, Emura & Chen (2016 Stat Methods Med Res) <DOI:10.1177/0962280214533378>, and Emura et al (2019)<DOI:10.1016/j.cmpb.2018.10.020>. Algorithms for generating correlated gene expressions are also available. Estimation of survival functions via copula-graphic (CG) estimators is also implemented, which is useful for sensitivity analyses under dependent censoring (Yeh et al 2023 Biomedicines) <DOI:10.3390/biomedicines11030797> and factorial survival analyses (Emura et al 2024 Stat Methods Med Res) <DOI:10.1177/09622802231215805>.

If results from a meta-GWAS are used for validation in one of the cohorts that was included in the meta-analysis, this will yield biased (i.e. too optimistic) results. The validation cohort needs to be independent from the meta-Genome-Wide-Association-Study (meta-GWAS) results. MetaSubtract will subtract the results of the respective cohort from the meta-GWAS results analytically without having to redo the meta-GWAS analysis using the leave-one-out methodology. It can handle different meta-analyses methods and takes into account if single or double genomic control correction was applied to the original meta-analysis. It can also handle different meta-analysis methods. It can be used for whole GWAS, but also for a limited set of genetic markers. See for application: Nolte I.M. et al. (2017); <doi: 10.1038/ejhg.2017.50>.

Plan optimal sample size allocation and go/no-go decision rules for phase II/III drug development programs with time-to-event, binary or normally distributed endpoints when assuming fixed treatment effects or a prior distribution for the treatment effect, using methods from Kirchner et al. (2016) <doi:10.1002/sim.6624> and Preussler (2020). Optimal is in the sense of maximal expected utility, where the utility is a function taking into account the expected cost and benefit of the program. It is possible to extend to more complex settings with bias correction (Preussler S et al. (2020) <doi:10.1186/s12874-020-01093-w>), multiple phase III trials (Preussler et al. (2019) <doi:10.1002/bimj.201700241>), multi-arm trials (Preussler et al. (2019) <doi:10.1080/19466315.2019.1702092>), and multiple endpoints (Kieser et al. (2018) <doi:10.1002/pst.1861>).

This package implements novel nonparametric approaches to address biases and confounding when comparing treatments or exposures in observational studies of outcomes. While designed and appropriate for use in studies involving medicine and the life sciences, the package can be used in other situations involving outcomes with multiple confounders. The package implements a family of methods for non-parametric bias correction when comparing treatments in observational studies, including survival analysis settings, where competing risks and/or censoring may be present. The approach extends to bias-corrected personalized predictions of treatment outcome differences, and analysis of heterogeneity of treatment effect-sizes across patient subgroups. For further details, please see: Lauve NR, Nelson SJ, Young SS, Obenchain RL, Lambert CG. LocalControl: An R Package for Comparative Safety and Effectiveness Research. Journal of Statistical Software. 2020. p. 1â 32. Available from <doi:10.18637/jss.v096.i04>.

Draws interactive, rotatable statistical visualizations in three dimensions, built on plotly'. Two families of plots are provided. Triaxial box plots (boxplot3d(), boxplot3d_interactive()) compare groups on three continuous variables at once, with Tukey, fixed-percentile, mean +/- SD, and letter-value box/whisker conventions, plus parametric and non-parametric significance testing (per-axis and joint 3D via MANOVA / PERMANOVA). Bivariate density plots (ttest_plot3d(), manova_plot3d()) compare two or more groups on two continuous variables as overlapping 3D density surfaces, reporting per-axis t-tests together with a joint Hotelling's T-squared test (two groups), or a one-way MANOVA omnibus test with Bonferroni, Tukey, Fisher's LSD, and Dunnett post-hoc comparisons (more than two groups). All plots include live, pre-computed controls (view, method, scale, transparency) so results can be explored interactively without re-running R code.

This package provides methods for frontier analysis, Data Envelopment Analysis (DEA), under different technology assumptions (fdh, vrs, drs, crs, irs, add/frh, and fdh+), and using different efficiency measures (input based, output based, hyperbolic graph, additive, super, and directional efficiency). Peers and slacks are available, partial price information can be included, and optimal cost, revenue and profit can be calculated. Evaluation of mergers is also supported. Methods for graphing the technology sets are also included. There is also support for comparative methods based on Stochastic Frontier Analyses (SFA) and for convex nonparametric least squares of convex functions (STONED). In general, the methods can be used to solve not only standard models, but also many other model variants. It complements the book, Bogetoft and Otto, Benchmarking with DEA, SFA, and R, Springer-Verlag, 2011, but can of course also be used as a stand-alone package.

Includes a collection of functions presented in "Measuring stability in ecological systems without static equilibria" by Clark et al. (2022) <doi:10.1002/ecs2.4328> in Ecosphere. These can be used to estimate the parameters of a stochastic state space model (i.e. a model where a time series is observed with error). The goal of this package is to estimate the variability around a deterministic process, both in terms of observation error - i.e. variability due to imperfect observations that does not influence system state - and in terms of process noise - i.e. stochastic variation in the actual state of the process. Unlike classical methods for estimating variability, this package does not necessarily assume that the deterministic state is fixed (i.e. a fixed-point equilibrium), meaning that variability around a dynamic trajectory can be estimated (e.g. stochastic fluctuations during predator-prey dynamics).

Facilitates the extraction and organization of strand-specific genomic features from GFF3 files. In many species and variants, high quality genome annotations are not always available, necessitating de novo annotation using tools such as AUGUSTUS (Stanke et al., 2006; <doi:10.1093/nar/gkl200>). However, downstream processing of such annotations to obtain structured information, such as strand-wise gene locations, transcript regions, and associated protein identifiersâ can be computationally intensive and complex. GFFStrandLoc provides a streamlined framework to parse GFF3 files and generate structured outputs containing strand-wise and region-wise genomic coordinates for each transcript, along with their associated protein information. Additionally, it enables users to define custom promoter lengths and extract corresponding promoter region coordinates for genes in a strand-aware manner. By simplifying post-annotation processing, it enhances the usability of de novo annotated genomic datasets for downstream analysis and interpretation.

The TissueEnrich package is used to calculate enrichment of tissue-specific genes in a set of input genes. For example, the user can input the most highly expressed genes from RNA-Seq data, or gene co-expression modules to determine which tissue-specific genes are enriched in those datasets. Tissue-specific genes were defined by processing RNA-Seq data from the Human Protein Atlas (HPA) (Uhlén et al. 2015), GTEx (Ardlie et al. 2015), and mouse ENCODE (Shen et al. 2012) using the algorithm from the HPA (Uhlén et al. 2015).The hypergeometric test is being used to determine if the tissue-specific genes are enriched among the input genes. Along with tissue-specific gene enrichment, the TissueEnrich package can also be used to define tissue-specific genes from expression datasets provided by the user, which can then be used to calculate tissue-specific gene enrichments.

This package implements augmented balancing weights for causal inference and linear functional estimation based on David Bruns-Smith, Oliver Dukes, Avi Feller, and Elizabeth L. Ogburn (2026) <doi:10.1093/jrsssb/qkaf019>. Establishes numerical equivalence between augmented balancing weight estimators and single linear models with weighted regression coefficients. Provides flexible routines for double ridge (l2 balancing), double lasso (l-infinity balancing), and generalized augmented linear outcome models. Features cross-validation procedures for tuning outcome penalty parameters, covariate balance, and Riesz loss. Supports robust influence-function-based standard errors, bootstrap confidence intervals, balance diagnostic tools, and counterfactual prediction for treatment effects such as average treatment effect (ATE) and average treatment effect on the treated (ATT), expanding upon the doubly robust estimation framework established by Robins, Rotnitzky, and Zhao (1994) <doi:10.1080/01621459.1994.10476818> and Chernozhukov, Chetverikov, Demirer, Duflo, Hansen, Newey, and Robins (2018) <doi:10.1111/ectj.12097>.

The presence of a heavy tail is a feature of many scenarios when risk management involves extremely rare events. While parametric distributions may give adequate representation of the mode of data, they are likely to misrepresent heavy tails, and completely nonparametric approaches lack a rigorous mechanism for tail extrapolation; see Pickands (1975) <doi:10.1214/aos/1176343003>. The package CausalMixGPD implements tools for Bayesian analysis of heavy-tailed outcomes by combining Dirichlet process mixture models for the body of the distribution with optional generalized Pareto tails. The method allows for unconditional and covariate-modulated mixtures, implements MCMC estimation using nimble', and extends to mixtures of different arms outcomes with application to causal inference in the Rubin (1974) <doi:10.1037/h0037350> framework. Posterior summaries include density functions, quantiles, expected values, survival functions, and causal effects, with an emphasis on tail quantiles and functional measures sensitive to the tail.

Plot idiograms of karyotypes, plasmids, circular chr. having a set of data.frames for chromosome data and optionally mark data. Two styles of chromosomes can be used: without or with visible chromatids. Supports micrometers, cM and Mb or any unit. Three styles of centromeres are available: triangle, rounded and inProtein; and six styles of marks are available: square (squareLeft), dots, cM (cMLeft), cenStyle, upArrow (downArrow), exProtein (inProtein); its legend (label) can be drawn inline or to the right of karyotypes. Idiograms can also be plotted in concentric circles. It is possible to calculate chromosome indices by Levan et al. (1964) <doi:10.1111/j.1601-5223.1964.tb01953.x>, karyotype indices of Watanabe et al. (1999) <doi:10.1007/PL00013869> and Romero-Zarco (1986) <doi:10.2307/1221906> and classify chromosomes by morphology Guerra (1986) and Levan et al. (1964).

This package provides a compilation of functions designed to assist users on the correlation analysis of crop yield and soil test values. Functions to estimate crop response patterns to soil nutrient availability and critical soil test values using various approaches such as: 1) the modified arcsine-log calibration curve (Correndo et al. (2017) <doi:10.1071/CP16444>); 2) the graphical Cate-Nelson quadrants analysis (Cate & Nelson (1965)), 3) the statistical Cate-Nelson quadrants analysis (Cate & Nelson (1971) <doi:10.2136/sssaj1971.03615995003500040048x>), 4) the linear-plateau regression (Anderson & Nelson (1975) <doi:10.2307/2529422>), 5) the quadratic-plateau regression (Bullock & Bullock (1994) <doi:10.2134/agronj1994.00021962008600010033x>), and 6) the Mitscherlich-type exponential regression (Melsted & Peck (1977) <doi:10.2134/asaspecpub29.c1>). The package development stemmed from ongoing work with the Fertilizer Recommendation Support Tool (FRST) and Feed the Future Innovation Lab for Collaborative Research on Sustainable Intensification (SIIL) projects.

All the seeds do not germinate at a single point in time due to physiological mechanisms determined by temperature which vary among individual seeds in the population. Seeds germinate by following accumulation of thermal time in degree days/hours, quantified by multiplying the time of germination with excess of base temperature required by each seed for its germination, which follows log-normal distribution. The theoretical germination course can be obtained by regressing the rate of germination at various fractions against temperature (Garcia et al., 1982), where the fraction-wise regression lines intersect the temperature axis at base temperature and the methodology of determining optimum base temperature has been described by Ellis et al. (1987). This package helps to find the base temperature of seed germination using algorithms of Garcia et al. (1982) and Ellis et al. (1982) <doi:10.1093/JXB/38.6.1033> <doi:10.1093/jxb/33.2.288>.

This package provides a standard test is observed on all specimens. We treat the second test (or sampled test) as being conducted on only a stratified sample of specimens. Verification Bias is this situation when the specimens for doing the second (sampled) test is not under investigator control. We treat the total sample as stratified two-phase sampling and use inverse probability weighting. We estimate diagnostic accuracy (category-specific classification probabilities; for binary tests reduces to specificity and sensitivity, and also predictive values) and agreement statistics (percent agreement, percent agreement by category, Kappa (unweighted), Kappa (quadratic weighted) and symmetry tests (reduces to McNemar's test for binary tests)). See: Katki HA, Li Y, Edelstein DW, Castle PE. Estimating the agreement and diagnostic accuracy of two diagnostic tests when one test is conducted on only a subsample of specimens. Stat Med. 2012 Feb 28; 31(5) <doi:10.1002/sim.4422>.

EventPointer is an R package to identify alternative splicing events that involve either simple (case-control experiment) or complex experimental designs such as time course experiments and studies including paired-samples. The algorithm can be used to analyze data from either junction arrays (Affymetrix Arrays) or sequencing data (RNA-Seq). In the latter, EventPointer can work with annotated splicing events or can build a splicing graph from the RNA-Seq reads and then identify new and specific alternative splicing events. The software returns a data.frame with the detected alternative splicing events: gene name, type of event (cassette, alternative 3',...,etc), genomic position, statistical significance and increment of the percent spliced in (Delta PSI) for all the events. The algorithm can generate a series of files to visualize the detected alternative splicing events in IGV. This eases the interpretation of results and the design of primers for standard PCR validation.

Single cell resolution data has been valuable in learning about tissue microenvironments and interactions between cells or spots. This package allows for the simulation of this level of data, be it single cell or â spotsâ , in both a univariate (single metric or cell type) and bivariate (2 or more metrics or cell types) ways. As more technologies come to marker, more methods will be developed to derive spatial metrics from the data which will require a way to benchmark methods against each other. Additionally, as the field currently stands, there is not a gold standard method to be compared against. We set out to develop an R package that will allow users to simulate point patterns that can be biologically informed from different tissue domains, holes, and varying degrees of clustering/colocalization. The data can be exported as spatial files and a summary file (like HALO'). <https://github.com/FridleyLab/scSpatialSIM/>.

This package provides functions to prepare rankings data and fit the Plackett-Luce model jointly attributed to Plackett (1975) <doi:10.2307/2346567> and Luce (1959, ISBN:0486441369). The standard Plackett-Luce model is generalized to accommodate ties of any order in the ranking. Partial rankings, in which only a subset of items are ranked in each ranking, are also accommodated in the implementation. Disconnected/weakly connected networks implied by the rankings may be handled by adding pseudo-rankings with a hypothetical item. Optionally, a multivariate normal prior may be set on the log-worth parameters and ranker reliabilities may be incorporated as proposed by Raman and Joachims (2014) <doi:10.1145/2623330.2623654>. Maximum a posteriori estimation is used when priors are set. Methods are provided to estimate standard errors or quasi-standard errors for inference as well as to fit Plackett-Luce trees. See the package website or vignette for further details.

Supports staggered difference-in-differences designs with nonlinear outcomes for both panel and repeated cross-section data. Implements estimators for staggered treatment adoption with binary, count, and other nonlinear outcomes, extending Callaway and Sant'Anna (2021) <doi:10.1016/j.jeconom.2020.12.001> to settings with nonlinear outcome models such as logit, probit, and Poisson. For panel data, units are followed over time and idname identifies repeated observations. For repeated cross-section data, observations are independent within each time period; idname is optional and may identify survey records or households, but the estimator does not require the same units to appear across periods. Repeated cross-section estimation includes pooled quasi-maximum likelihood approaches motivated by Wooldridge (2023) <doi:10.1093/ectj/utad016>, with optional weighting and clustered inference. Methods also draw on Roth and Sant'Anna (2023) <doi:10.3982/ECTA19402> and Sant'Anna and Zhao (2020) <doi:10.1016/j.jeconom.2020.06.003>.