From dd3107def7cd5ced15c388874e42315d96b2bda2 Mon Sep 17 00:00:00 2001 From: Tuomas Borman Date: Tue, 3 Mar 2026 16:43:56 +0200 Subject: [PATCH 01/11] up --- NAMESPACE | 8 + R/AllGenerics.R | 30 ++ R/getJointRPCA.R | 8 +- R/getRPCA.R | 440 +++++++++++++++++++++++++++++ R/utilization_functions.R | 30 +- R/utils.R | 188 +++++++++++- data/ibdmdb.rda | Bin 0 -> 315292 bytes data/ibdmdb_2omic_demo.rda | Bin 265604 -> 0 bytes inst/scripts/prepare_ibdmdb_demo.R | 31 +- man/getRPCA.Rd | 67 +++++ man/mia-package.Rd | 1 + 11 files changed, 781 insertions(+), 22 deletions(-) create mode 100644 R/getRPCA.R create mode 100644 data/ibdmdb.rda delete mode 100644 data/ibdmdb_2omic_demo.rda create mode 100644 man/getRPCA.Rd diff --git a/NAMESPACE b/NAMESPACE index 318c0d894..a4a9267c8 100644 --- a/NAMESPACE +++ b/NAMESPACE @@ -13,6 +13,7 @@ export(addDissimilarity) export(addDivergence) export(addDominant) export(addHierarchyTree) +export(addJointRPCA) export(addLDA) export(addMDS) export(addMediation) @@ -24,6 +25,7 @@ export(addPerSampleDominantTaxa) export(addPrevalence) export(addPrevalentAbundance) export(addRDA) +export(addRPCA) export(addTaxonomyTree) export(agglomerateByModule) export(agglomerateByPrevalence) @@ -84,6 +86,7 @@ export(getPrevalentAbundance) export(getPrevalentFeatures) export(getPrevalentTaxa) export(getRDA) +export(getRPCA) export(getRare) export(getRareFeatures) export(getRareTaxa) @@ -182,6 +185,7 @@ exportMethods(addDissimilarity) exportMethods(addDivergence) exportMethods(addDominant) exportMethods(addHierarchyTree) +exportMethods(addJointRPCA) exportMethods(addLDA) exportMethods(addMDS) exportMethods(addMediation) @@ -193,6 +197,7 @@ exportMethods(addPerSampleDominantTaxa) exportMethods(addPrevalence) exportMethods(addPrevalentAbundance) exportMethods(addRDA) +exportMethods(addRPCA) exportMethods(addTaxonomyTree) exportMethods(agglomerateByModule) exportMethods(agglomerateByPrevalence) @@ -233,6 +238,7 @@ exportMethods(getDominant) exportMethods(getExperimentCrossAssociation) exportMethods(getExperimentCrossCorrelation) exportMethods(getHierarchyTree) +exportMethods(getJointRPCA) exportMethods(getLDA) exportMethods(getLowAbundant) exportMethods(getMDS) @@ -247,6 +253,7 @@ exportMethods(getPrevalentAbundance) exportMethods(getPrevalentFeatures) exportMethods(getPrevalentTaxa) exportMethods(getRDA) +exportMethods(getRPCA) exportMethods(getRare) exportMethods(getRareFeatures) exportMethods(getRareTaxa) @@ -356,6 +363,7 @@ importFrom(MatrixGenerics,rowSums2) importFrom(MultiAssayExperiment,ExperimentList) importFrom(MultiAssayExperiment,MultiAssayExperiment) importFrom(MultiAssayExperiment,experiments) +importFrom(MultiAssayExperiment,intersectColumns) importFrom(MultiAssayExperiment,sampleMap) importFrom(Rcpp,evalCpp) importFrom(Rcpp,sourceCpp) diff --git a/R/AllGenerics.R b/R/AllGenerics.R index fba73d8a3..0e9d5f16f 100644 --- a/R/AllGenerics.R +++ b/R/AllGenerics.R @@ -407,3 +407,33 @@ setGeneric("addMDS", signature = "x", function(x, ...) #' @export setGeneric("getReducedDimAttribute", signature = "x", function(x, ...) standardGeneric("getReducedDimAttribute")) + +#' @rdname getRPCA +#' @export +setGeneric("getRPCA", signature = "x", function(x, ...) + standardGeneric("getRPCA")) + +#' @rdname getRPCA +#' @export +setGeneric("addRPCA", signature = "x", function(x, ...) + standardGeneric("addRPCA")) + +#' @rdname getRPCA +#' @export +setGeneric("getJointRPCA", signature = "x", function(x, ...) + standardGeneric("getJointRPCA")) + +#' @rdname getRPCA +#' @export +setGeneric("addJointRPCA", signature = "x", function(x, ...) + standardGeneric("addJointRPCA")) + +#' @rdname utilization_functions +#' @export +setGeneric("convertToMAE", signature = "x", function(x, ...) + standardGeneric("convertToMAE")) + +#' @rdname utilization_functions +#' @export +setGeneric("convertToTreeSE", signature = "x", function(x, ...) + standardGeneric("convertToTreeSE")) diff --git a/R/getJointRPCA.R b/R/getJointRPCA.R index f8d8b6f55..615cc80b9 100644 --- a/R/getJointRPCA.R +++ b/R/getJointRPCA.R @@ -46,7 +46,7 @@ #' @export NULL -getJointRPCA <- function(x, +.getJointRPCA <- function(x, experiments = NULL, altexp = NULL, name = "JointRPCA", @@ -349,8 +349,8 @@ jointRPCAuniversal <- function(x, experiments = NULL, coln <- colnames(mat) if (transform == "rclr") { - mat[!is.finite(mat)] <- 0 - mat[mat < 0] <- 0 + # mat[!is.finite(mat)] <- 0 + # mat[mat < 0] <- 0 out <- vegan::decostand(mat, method = "rclr", MARGIN = 2) dimnames(out) <- list(rown, coln) out @@ -562,7 +562,7 @@ jointRPCAuniversal <- function(x, experiments = NULL, cv.dist$iteration <- seq_len(nrow(cv.dist)) rownames(cv.dist) <- seq_len(nrow(cv.dist)) - return(list(ord_res = ord_res, dist = dist.res, cv_stats = cv.dist)) + return(list(ord_res = ord_res, dist = dist.res, cv_stats = cv.dist, opt.result = opt.result)) } #' Apply Projection of New Compositional Tables to Existing Ordination diff --git a/R/getRPCA.R b/R/getRPCA.R new file mode 100644 index 000000000..127e56ab4 --- /dev/null +++ b/R/getRPCA.R @@ -0,0 +1,440 @@ +#' @name +#' getRPCA +#' +#' @title +#' Add here +#' +#' @description +#' Add here +#' +#' @details +#' Add here. +#' +#' @return +#' \code{SummarizedExperiment} object. +#' +#' @inheritParams addAlpha +#' +#' @param assay.type \code{Character scalar}. Specifies the name of assay +#' used in calculation. (Default: \code{"counts"}) +#' +#' @param ... additional arguments. +#' +#' @examples +#' +#' data(GlobalPatterns) +#' tse <- GlobalPatterns +#' +#' @seealso +#' \code{\link[scater::runPCA]{runPCA}} +#' +#' @references +#' +#' Add here +#' +NULL + +#' @rdname getRPCA +#' @export +setMethod("getRPCA", signature = c(x = "SingleCellExperiment"), + function(x, ...){ + x <- .check_and_get_altExp(x, ...) + res <- callNextMethod(x, ...) + return(res) + } +) + +#' @rdname getRPCA +#' @export +setMethod("getRPCA", signature = c(x = "SummarizedExperiment"), + function(x, assay.type = "counts", ...){ + .check_assay_present(assay.type, x) + mat <- assay(x, assay.type) |> t() + res <- .calculate_rpca(mat, ...) + return(res) + } +) + +#' @rdname getRPCA +#' @export +setMethod("addRPCA", signature = c(x = "SummarizedExperiment"), + function(x, name = "RPCA", ...){ + if( !.is_a_string(name) ){ + stop("'name' must be a single character value.", call. = FALSE) + } + # Hiddenly support altExp + x <- .check_and_get_altExp(x, ...) + # Calculate indices + args <- c(list(x = x), list(...)) + args <- args[ !names(args) %in% c("altexp") ] + res <- do.call(getRPCA, args) + # Add object to reducedDim + x <- .add_object_to_reduceddim(x, res, name = name, ...) + return(x) + } +) + +#' @rdname getRPCA + +#' @export +setMethod("getJointRPCA", signature = c(x = "MultiAssayExperiment"), + function(x, experiments, assay.types, ...){ + if( !(length(experiments) == length(assay.types) && + length(experiments) > 1L) ){ + stop("The lengths of 'experiments' and 'assay.types' must match ", + "and there must be multiple experiments selected.", + call. = FALSE) + } + mat_list <- .prepare_mae_for_joint_rpca(x, experiments, assay.types) + res <- .calculate_joint_rpca(mat_list, ...) + return(res) + } +) + +#' @rdname getRPCA +#' @export +setMethod("getJointRPCA", signature = c(x = "SingleCellExperiment"), + function(x, experiments, assay.types, ...){ + if( !(length(experiments) == length(assay.types) && + length(experiments) > 1L) ){ + stop("The lengths of 'experiments' and 'assay.types' must match ", + "and there must be multiple experiments selected.", + call. = FALSE) + } + mat_list <- .prepare_tse_for_joint_rpca(x, experiments, assay.types) + res <- .calculate_joint_rpca(mat_list, ...) + return(res) + } +) + +#' @rdname getRPCA +#' @export +setMethod("addJointRPCA", signature = c(x = "SingleCellExperiment"), + function(x, name = "JointRPCA", ...){ + if( !.is_a_string(name) ){ + stop("'name' must be a single character value.", call. = FALSE) + } + res <- getJointRPCA(x, ...) + x <- .add_object_to_reduceddim(x, res, name = name, ...) + return(x) + } +) + +#' @rdname getRPCA +#' @export +setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), + function(x, name = "JointRPCA", ...){ + if( !.is_a_string(name) ){ + stop("'name' must be a single character value.", call. = FALSE) + } + res <- getJointRPCA(x, ...) + x <- .add_values_to_mae_metadata(x, res, name = name, ...) + return(x) + } +) +########################## + +# This function retrieves specific tables from MAE +#' @importFrom MultiAssayExperiment intersectColumns +.prepare_mae_for_joint_rpca <- function(x, experiments, assay.types, ...){ + # Select experiments from MAE + x <- .select_experiments(x, experiments) + # Select samples that are shared between experiments + x <- intersectColumns(x) + # Select alternative experiments + x <- .select_altexps(x, ...) + # Select assays of each experiment + x <- .select_assays_from_mae(x, assay.types) + # Get tables as a list + mat_list <- MultiAssayExperiment::assays(x) + # Change orientation so that samples are in rows + mat_list <- lapply(mat_list, t) + return(mat_list) +} + +# This function retrieves specific tables from TreeSE +.prepare_tse_for_joint_rpca <- function(x, experiments, assay.types){ + # Select experiments from TreeSE + tse_list <- .select_experiments_from_tse(x, experiments) + # Select assays of each experiment + tse_list <- .select_assays_from_tse_list(tse_list, assay.types) + # Get tables as a list + mat_list <- lapply(tse_list, assay) + # Change orientation so that samples are in rows + mat_list <- lapply(mat_list, t) + return(mat_list) +} + +# This function runs RPCA to single table +.calculate_rpca <- function(mat, ncomponents = 3L, ...){ + # Get lower rank representation of the data + opt_results <- .get_lower_rank_mat(mat, ncomponents = ncomponents, ...) + # The result might have lower number of columns if they were not able to be + # estimated. + ncomponents <- opt_results[["raw"]][["S"]] |> ncol() + # Apply pca to lower rank representation + pca_results <- .calculate_pca( + opt_results[["matrix"]], ncomponents = ncomponents, ...) + # Calculate distance in PCA space + distance <- pca_results[["sample_scores"]] |> dist() + # Create a final results to return to user + res <- .construct_rpca_result(pca_results, opt_results, distance) + return(res) +} + +# This function calculates Joint-RPCA for multiple tables +.calculate_joint_rpca <- function(mat_list, test.set = NULL, ...){ + if( !(is.null(test.set) || is.character(test.set)) ){ + stop(".") + } + # Determine train/test split. User can define test set samples with vector + # or then we can select representative samples based on RPCA of first table. + all_samples <- mat_list[[1L]] |> rownames() + if( !is.null(test.set) ){ + test_samples <- which( all_samples %in% test.set ) + } else{ + test_samples <- .determine_test_set_for_rpca(mat_list[[1L]], ...) + } + all_index <- all_samples |> length() |> seq_len() + train_samples <- all_index[ !all_index %in% test_samples ] + + # Split tables to train and test sets + train_set <- lapply(mat_list, function(x){ + x[train_samples, , drop = FALSE] + }) + test_set <- lapply(mat_list, function(x){ + x[test_samples, , drop = FALSE] + }) + + # Create stacked tables for train and test sets + train_mat <- do.call(cbind, train_set) + test_mat <- do.call(cbind, test_set) + + # Calculate RPCA for stacked train set. The results are calculated as + # features were from the same table. + pca_result <- .calculate_rpca(train_mat, ...) + + # Project test samples to PCA space determined by train set + projected <- .project_test_set_to_rpca(pca_result, test_mat) + # Add test samples to pca results + attr_list <- attributes(pca_result) + pca_result <- rbind(pca_result, projected) + # Sort back to original order + pca_result <- pca_result[ + order(c(train_samples, test_samples)), , drop = FALSE] + # Add additional info back + attr_list <- c(attributes(pca_result), attr_list) + attr_list <- attr_list[ !duplicated(names(attr_list)) ] + attributes(pca_result) <- attr_list + + # Calculate error between low rank and original test set + num_features <- vapply(mat_list, ncol, numeric(1L)) + reconstruct_error <- .calculate_reconstruct_error( + pca_result, test_set, num_features) + attributes(pca_result)[["reconstruct_error"]] <- reconstruct_error + + return(pca_result) +} + +# This function constructs a lower rank representation from the data. The idea +# is to extract the essential from the data and to remove noise. +#' @importFrom vegan optspace +.get_lower_rank_mat <- function( + mat, + ncomponents = pmin(3L, nrow(mat), ncol(mat)), + max.iterations = 5L, + tol = 1e-5, + ...){ + # Add input check + + # Create lower rank representation + opt_result <- optspace( + x = mat, + ropt = ncomponents, + niter = max.iterations, + tol = tol, + verbose = FALSE + ) + + # Reconstruct the matrix + X_hat <- opt_result[["X"]] %*% opt_result[["S"]] %*% t(opt_result[["Y"]]) + # Add old feature and sample names as they are dropped off + dimnames(X_hat) <- dimnames(mat) + + # Create a result list + res <- list( + matrix = X_hat, + raw = opt_result + ) + + return(res) + +} + +# This function applies PCA to the data. +.calculate_pca <- function( + mat, ncomponents, center = TRUE, scale = FALSE, ...){ + + if( center ){ + # Row and column means + row_means <- rowMeans(mat) + col_means <- colMeans(mat) + grand_mean <- mean(mat) + + # Do double centering. Add overall mean so that we do not substract the + # data effectively 2 times. The result is a matrix that has row and + # column means in zero. + mat <- sweep(mat, 1L, row_means, "-") + mat <- sweep(mat, 2L, col_means, "-") + mat <- mat + grand_mean + } else { + row_means <- NULL + col_means <- NULL + grand_mean <- NULL + } + + # Optional column scaling (PCA on correlation matrix) + if( scale ){ + col_sds <- colSds(mat) + col_sds[col_sds == 0] <- 1 + mat <- sweep(mat, 2L, col_sds, "/") + } else { + col_sds <- NULL + } + + # Run PCA + svd_result <- mat |> svd() + u <- svd_result[["u"]] + s <- svd_result[["d"]] + v <- svd_result[["v"]] + + # We multiply U by singular values so that the sample coordinates reflect + # actual variance magnitude rather than just orthonormal directions. + # u <- u %*% diag(s) ###################################################### UNCOMMENT + + # Subset. There might be more components than requested. + u <- u[ , seq_len(ncomponents), drop = FALSE] + s <- s[ seq_len(ncomponents) ] + v <- v[ , seq_len(ncomponents), drop = FALSE] + + # Adjust dimnames + names(s) <- paste0("PC", s |> length() |> seq_len()) + dimnames(u) <- list(rownames(mat), names(s)) + dimnames(v) <- list(colnames(mat), names(s)) + + # Create a result list + pca_results <- list( + sample_scores = u, + varExplained = s, + rotation = v, + center = c( + row = row_means, + col = col_means, + grand = grand_mean + ), + scale = col_sds + ) + + return(pca_results) +} + +# This function constructs a final result to user. It does not calculate, but +# re-structures the results to returned format. +.construct_rpca_result <- function(pca_results, opt_results, distance){ + # We return the PCA sample scores as main results + mat <- pca_results[["sample_scores"]] + attr_list <- pca_results[ c("varExplained", "rotation", "center", "scale") ] + + # Calculate the explained variance in percentages + percent_var <- pca_results[["varExplained"]]^2 / + sum(pca_results[["varExplained"]]^2) * 100 + attr_list[["percentVar"]] <- percent_var + + # Add the lower rank representation and distance to result list + attr_list[["lower_dim"]] <- opt_results[["matrix"]] + attr_list <- c(attr_list, opt_results[["raw"]]) + attr_list[["distance"]] <- distance + + # Add additional results to main result matrix + attr_list <- c(attributes(mat), attr_list) + attributes(mat) <- attr_list + + return(mat) +} + +# This function selects a representative set of samples to test set. This is +# done by applying RPCA for the first table and selecting samples from PC1 with +# a highest variance. +.determine_test_set_for_rpca <- function( + mat, test.ratio = 0.2, ...){ + # Select number of samples + test_n <- ceiling(test.ratio * nrow(mat)) + test_samples <- c() + if( test_n > 0L ){ + # Calculate RPCA + pca_result <- .calculate_rpca(mat, ...) + # Select N samples so that they span over the PC1 axis. Idea is that + # these samples should represent the dataset the best as there are + # maximally different samples. + first_component <- pca_result[, 1] |> sort() + test_samples <- seq(1, length(first_component), length.out = test_n) |> + round() + test_samples <- names(first_component)[ test_samples ] + test_samples <- match(test_samples, rownames(pca_result)) + } + return(test_samples) +} + +# This function projects test set samples to PCA space that were obtained with +# train set. +.project_test_set_to_rpca <- function(pca_result, test_mat){ + # Get results + sample_scores <- pca_result + feature_scores <- attributes(pca_result)[["rotation"]] + eigenvalues <- attributes(pca_result)[["varExplained"]] + + # Calculate projection + projected <- test_mat %*% feature_scores %*% diag(1/eigenvalues) + + return(projected) +} + +# This function calculates error between raw test set values and their +# lower rank representation. The lower rank representation is calculated based +# on parameters learned from train set. The idea is to assess, how well the +# lower rank representation learns the generic, generalizable patterns from the +# data. +.calculate_reconstruct_error <- function(pca_result, test_set, num_features){ + # Get learned parametes + u_shared <- attributes(pca_result)[["X"]] + s_shared <- attributes(pca_result)[["S"]] + y_shared <- attributes(pca_result)[["Y"]] + + # Split feature loadings by table + ends <- cumsum(num_features) + starts <- c(1, head(ends, -1) + 1) + y_individual <- mapply(function(s, e) { + y_shared[s:e, ] + }, starts, ends) + + # Calculate error separately for each table + errors_per_set <- vapply(seq_len(length(test_set)), function(i){ + # Calculate lower rank representation + test_mat <- test_set[[i]] + u_test <- test_mat %*% y_individual[[i]] + u_test <- sweep(u_test, 2, diag(s_shared), "/") + recon_test <- u_test %*% s_shared %*% t(y_individual[[i]]) + ########################################################################### REMOVE THESE LINES + # Center for consistency + recon_test <- scale(recon_test, center = TRUE, scale = FALSE) + recon_test <- t(scale(t(recon_test), center = TRUE, scale = FALSE)) + # Calculate error between actual values and lower rank representation + error <- test_mat - recon_test + error[is.na(error)] <- 0 + error <- norm(error, "F") / sqrt(sum(!is.na(test_mat))) + return(error) + }, numeric(1L)) + names(errors_per_set) <- names(num_features) + + return(errors_per_set) +} diff --git a/R/utilization_functions.R b/R/utilization_functions.R index 4dc172e42..abc78319c 100644 --- a/R/utilization_functions.R +++ b/R/utilization_functions.R @@ -49,7 +49,6 @@ #' NULL -#' #' @export #' @rdname utilization_functions #' @importFrom SingleCellExperiment reducedDim @@ -69,6 +68,35 @@ setMethod("getReducedDimAttribute", "SingleCellExperiment", } ) +#' @export +#' @rdname utilization_functions +#' @importFrom SingleCellExperiment reducedDims +setMethod("convertToMAE", "SingleCellExperiment", + function(x, name = "main", ...){ + exps <- setNames(list(x), name) + exps <- c(exps, altExps(x) |> as.list()) |> ExperimentList() + mae <- MultiAssayExperiment(experiments = exps, colData = colData(x)) + return(mae) + } +) + +#' @export +#' @rdname utilization_functions +#' @importFrom MultiAssayExperiment intersectColumns experiments +setMethod("convertToTreeSE", "MultiAssayExperiment", + function(x, ...){ + x <- intersectColumns(x) + exps <- experiments(x) + if( !all(vapply(exps, function(x) is(x, "SummarizedExperiment"), logical(1L))) ){ + stop("All experiments must be SummarizedExperiment objects.", call. = FALSE) + } + tse <- exps[[1L]] |> as("TreeSummarizedExperiment") + altExps(tse) <- exps[-1] + return(tse) + } +) + + ################################ HELP FUNCTIONS ################################ # From a list, extract those elements that user has specified diff --git a/R/utils.R b/R/utils.R index 51ced6acf..2eb991eae 100644 --- a/R/utils.R +++ b/R/utils.R @@ -350,6 +350,35 @@ return(x) } +.add_values_to_mae_metadata <- function( + x, names, values, metadata.name = "name", ...){ + # + if( !.is_a_string(metadata.name) ){ + stop("'metadata.name' must be a string.", call. = FALSE) + } + # + # Create a list and name elements + add_metadata <- list(values) + names(add_metadata) <- names + # Get old metadata + old_metadata <- metadata(x) + # Check if names match with elements that are already present + f <- names(old_metadata) %in% names(add_metadata) + if( any(f) ){ + warning( + "The following values are already present in `metadata` and will ", + "be overwritten: '", + paste(names(old_metadata)[f], collapse = "', '"), + "'. Consider using the '", metadata.name, + "' argument to specify alternative ", "names.", call. = FALSE) + } + # keep only unique values + add_metadata <- c( old_metadata[!f], add_metadata ) + # Add metadata to altExp or directly to x + metadata(x) <- add_metadata + return(x) +} + # This function can be used to add values to altExp .add_to_altExps <- function(x, values, name = names(values), ...){ # Check values @@ -711,4 +740,161 @@ # Add object to reducedDIm reducedDim(tse, name) <- res return(tse) -} \ No newline at end of file +} + +################################################################################ +# These following functions are for extracting more than one table from SCE or +# MAE. +# Select experiments from MAE +#' @importFrom MultiAssayExperiment experiments +.select_experiments <- function(mae, experiments) { + # Check that the value is correct + is_name <- is.character(experiments) && length(experiments) > 0 && + length(experiments) <= length(experiments(mae)) && + all(experiments %in% names(mae)) + is_index <- is.numeric(experiments) && all(experiments%%1==0) && + length(experiments) > 0 && + length(experiments) <= length(experiments(mae)) && + all(experiments>0 & experiments<=length(experiments(mae))) + if( !(is_name || is_index) ){ + stop("'experiments' must specify names or index of experiments of ", + "'x'", call. = FALSE) + } + # Subset experiments + mae <- mae[,, experiments] + # Check that all objects are SE + all_SE <- lapply(experiments(mae), function(x) + is(x, "SummarizedExperiment")) |> + unlist() |> all() + if( !all_SE ){ + stop("All experiments must be SummarizedExperiment objects.", + call. = FALSE) + } + return(mae) +} + +# Select optionally alternative experiments +.select_altexps <- function(mae, altexps = NULL, ...) { + # Check that value is correct + is_name <- is.character(altexps) && length(altexps) > 0 && + length(altexps) <= length(experiments(mae)) + is_index <- is.numeric(altexps) && all(altexps%%1==0) && + length(altexps) > 0 && + length(altexps) <= length(experiments(mae)) + if( !( is.null(altexps) || is_name || is_index) ){ + stop("'altexps' must be NULL or specify alternative experiments for ", + "each experiment.", call. = FALSE) + } + # If specified, select altExps from experiments + if( !is.null(altexps) ){ + if( !require("SingleCellExperiment") ){ + stop("To enable 'altexps' option, 'SingleCellExperiment' package ", + "must be installed.", call. = FALSE) + } + names(altexps) <- names(mae) + for ( exp in names(mae) ){ + # Get altExp if it is not NA, which disables altExp for single + # experiment + if( !is.na(altexps[[exp]]) ){ + if( !is(mae[[exp]], "SingleCellExperiment") ){ + stop("Experiment '", exp, "' must be SingleCellExperiment ", + "object.", call. = FALSE) + } + # Check that alExp can be found + is_name <- is.character(altexps[[exp]]) && + altexps[[exp]] %in% altExpNames(mae[[exp]]) + is_index <- is.numeric(altexps[[exp]]) && + all(altexps[[exp]]%%1==0) && + altexps[[exp]]>0 && + altexps[[exp]]<=length(alExps(mae[[exp]]) ) + if( !( is_name || is_index ) ){ + stop("'", altexps[[exp]], "' does not specify altExp from ", + "experiment '", exp, "'.", call. = FALSE) + } + mae[[exp]] <- altExp(mae[[exp]], altexps[[exp]]) + } + } + } + return(mae) +} + +# Select assays to be included in MOFA +#' @importFrom MultiAssayExperiment experiments +#' @importFrom SummarizedExperiment assay assays assayNames +.select_assays_from_mae <- function(mae, assay.types) { + # Check that value is correct + is_name <- is.character(assay.types) && length(assay.types) > 0 && + length(assay.types) <= length(experiments(mae)) + if( !is_name ){ + stop("'assay.type' must specify name of assays. The lenght must equal ", + "to 'experiments'.", call. = FALSE) + } + # Give corresponding experiment names to assay.types + names(assay.types) <- names(mae) + # For every experiment in MAE + for ( exp in names(mae) ){ + # Check that assay exists + if( !assay.types[[exp]] %in% assayNames(mae[[exp]]) ){ + stop("Cannot find assay '", assay.types[[exp]], "' from ", + "experiment '", exp, "'.", call. = FALSE) + } + # Keep only selected assay.type from a given experiment + assays(mae[[exp]]) <- assays(mae[[exp]])[ assay.types[[exp]] ] + } + return(mae) +} + +.select_experiments_from_tse <- function(tse, experiments) { + tse_list <- altExps(tse) + main_name <- "main" + + all_names <- make.unique(c(names(tse_list), main_name)) + main_name <- all_names[[length(all_names)]] + tse_list[[main_name]] <- tse + + if( !is.character(experiments) ){ + main_name <- length(tse_list) + } + experiments[ is.na(experiments) ] <- main_name + + # Check that the value is correct + is_name <- is.character(experiments) && length(experiments) > 0 && + length(experiments) <= length(tse_list) && + all(experiments %in% names(tse_list)) + is_index <- is.numeric(experiments) && all(experiments%%1==0) && + length(experiments) > 0 && + length(experiments) <= length(experiments(mae)) && + all(experiments>0 & experiments<=length(tse_list)) + if( !(is_name || is_index) ){ + stop("'experiments' must specify names or index of alternative ", + "experiments of 'x'", call. = FALSE) + } + + tse_list <- tse_list[ experiments ] + return(tse_list) +} + +.select_assays_from_tse_list <- function(tse_list, assay.types) { + # Check that value is correct + is_name <- is.character(assay.types) && length(assay.types) > 0 && + length(assay.types) <= length(tse_list) + if( !is_name ){ + stop("'assay.type' must specify name of assays. The lenght must equal ", + "to 'experiments'.", call. = FALSE) + } + # Give corresponding experiment names to assay.types + names(assay.types) <- names(tse_list) + # For every experiment in MAE + for ( exp in names(tse_list) ){ + # Check that assay exists + if( !assay.types[[exp]] %in% assayNames(tse_list[[exp]]) ){ + stop("Cannot find assay '", assay.types[[exp]], "' from ", + "experiment '", exp, "'.", call. = FALSE) + } + # Keep only selected assay.type from a given experiment + assays(tse_list[[exp]]) <- assays(tse_list[[exp]])[ assay.types[[exp]] ] + } + return(tse_list) +} + +################################################################################ diff --git a/data/ibdmdb.rda b/data/ibdmdb.rda new file mode 100644 index 0000000000000000000000000000000000000000..053a1077382ad23253d1ae73905d40889e2d302a GIT binary patch literal 315292 zcmV(rK<>Z&H+ooF0004LBHlIv03iV!0000G&sfa!;Ck==T>vQ&2UKVgRpfklJ z?~=1r{AJ%Ati2SL%)4qkW}8sx6&p^ek!#No^q!08HEs>Wh@WwB^wU3qX3MS!YAB5m 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ze<*R<53_Iv^wVaAb}R!(B#1OW$tvrL6yPG720#lg4Ieq~-m|#nS#^X}e-u>H!F5zL z#-kY9?YpC&NjUq1n`9Q9))Of_b{AUd$&xz68Ur}vJAqz7IxP_rzvMol4J<}Q=sM)H z=S`wr*I2Zw>l_qmQ+12LF=WL)IKwqlMNe8&gW*8L&G`B_^kD^#QxaLj7k&%41~R{g zyz(yIbc5TlJ?l@zb8pp5#cHl5qsv&$`ZsaGp>a5vk!*fEuMI+F zTqxC+*;LWSInW;E?F_zEj*fCKq*_W02@>8;q11V%!f%$q`X|&6PzFb6hNRE4nk^AVb?$7=fE0N4IseJSzr&~@+6FA^|O_c_=WWQA%fmo ztcdOHmsf%?ctKU+Vv<@F ztRA^mMa~o8UVqo6$XR8|IYvnp2nG&eDo*l~syh`$bl@v9P{S_|Ec$e`F)YkdbgT_d z03J;Wm~U+!o{iq4CwQoSU&U$9x#lWq;LN9_rnjRfOu$pUKmGE@$yS8R!whX?wHUki zT`$Bs=H`04th`{*SAg9#T#LuBuOvO!K zDfw1tOo^I2O;cR-|Gd~Xp+6su^Q=BG^Y2ku Date: Thu, 5 Mar 2026 14:03:25 +0200 Subject: [PATCH 02/11] up --- R/getRPCA.R | 587 +++++++++++++++++++++++++++++++++++++++++++++++++--- 1 file changed, 556 insertions(+), 31 deletions(-) diff --git a/R/getRPCA.R b/R/getRPCA.R index 127e56ab4..5c164eb68 100644 --- a/R/getRPCA.R +++ b/R/getRPCA.R @@ -86,7 +86,7 @@ setMethod("getJointRPCA", signature = c(x = "MultiAssayExperiment"), call. = FALSE) } mat_list <- .prepare_mae_for_joint_rpca(x, experiments, assay.types) - res <- .calculate_joint_rpca(mat_list, ...) + res <- .run_joint_rpca_analysis(mat_list, ...) return(res) } ) @@ -102,7 +102,7 @@ setMethod("getJointRPCA", signature = c(x = "SingleCellExperiment"), call. = FALSE) } mat_list <- .prepare_tse_for_joint_rpca(x, experiments, assay.types) - res <- .calculate_joint_rpca(mat_list, ...) + res <- .run_joint_rpca_analysis(mat_list, ...) return(res) } ) @@ -165,25 +165,9 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), return(mat_list) } -# This function runs RPCA to single table -.calculate_rpca <- function(mat, ncomponents = 3L, ...){ - # Get lower rank representation of the data - opt_results <- .get_lower_rank_mat(mat, ncomponents = ncomponents, ...) - # The result might have lower number of columns if they were not able to be - # estimated. - ncomponents <- opt_results[["raw"]][["S"]] |> ncol() - # Apply pca to lower rank representation - pca_results <- .calculate_pca( - opt_results[["matrix"]], ncomponents = ncomponents, ...) - # Calculate distance in PCA space - distance <- pca_results[["sample_scores"]] |> dist() - # Create a final results to return to user - res <- .construct_rpca_result(pca_results, opt_results, distance) - return(res) -} - -# This function calculates Joint-RPCA for multiple tables -.calculate_joint_rpca <- function(mat_list, test.set = NULL, ...){ +# This function calculates Joint-RPCA for multiple tables. It runs the whole +# analysis from test/train set split to projecting the results to test set. +.run_joint_rpca_analysis <- function(mat_list, test.set = NULL, ...){ if( !(is.null(test.set) || is.character(test.set)) ){ stop(".") } @@ -206,15 +190,10 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), x[test_samples, , drop = FALSE] }) - # Create stacked tables for train and test sets - train_mat <- do.call(cbind, train_set) - test_mat <- do.call(cbind, test_set) - - # Calculate RPCA for stacked train set. The results are calculated as - # features were from the same table. - pca_result <- .calculate_rpca(train_mat, ...) - + # Calculate RPCA + pca_result <- .calculate_joint_rpca(train_set, ...) # Project test samples to PCA space determined by train set + test_mat <- do.call(cbind, test_set) projected <- .project_test_set_to_rpca(pca_result, test_mat) # Add test samples to pca results attr_list <- attributes(pca_result) @@ -236,6 +215,43 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), return(pca_result) } +# This function runs RPCA to single table +.calculate_rpca <- function(mat, ncomponents = 3L, ...){ + # Get lower rank representation of the data + opt_results <- .get_lower_rank_mat(mat, ncomponents = ncomponents, ...) + # The result might have lower number of columns if they were not able to be + # estimated. + ncomponents <- opt_results[["raw"]][["S"]] |> ncol() + # Apply pca to lower rank representation + pca_results <- .calculate_pca( + opt_results[["matrix"]], ncomponents = ncomponents, ...) + # Calculate distance in PCA space + distance <- pca_results[["sample_scores"]] |> dist() + # Create a final results to return to user + res <- .construct_rpca_result(pca_results, opt_results, distance) + return(res) +} + +# This function runs Joint-RPCA. The only difference to .calculate_rpca is that +# the lower dimension matrix is estimated by optimizing feature loadings +# separately (sample loadings and singular values are estimated jointly). +.calculate_joint_rpca <- function(mat_list, ncomponents = 3L, ...){ + # Get lower rank representation of the data + opt_results <- .get_lower_rank_joint_mat( + mat_list, ncomponents = ncomponents, ...) + # The result might have lower number of columns if they were not able to be + # estimated. + ncomponents <- opt_results[["raw"]][["S"]] |> ncol() + # Apply pca to lower rank representation + pca_results <- .calculate_pca( + opt_results[["matrix"]], ncomponents = ncomponents, ...) + # Calculate distance in PCA space + distance <- pca_results[["sample_scores"]] |> dist() + # Create a final results to return to user + pca_result <- .construct_rpca_result(pca_results, opt_results, distance) + return(pca_result) +} + # This function constructs a lower rank representation from the data. The idea # is to extract the essential from the data and to remove noise. #' @importFrom vegan optspace @@ -245,8 +261,6 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), max.iterations = 5L, tol = 1e-5, ...){ - # Add input check - # Create lower rank representation opt_result <- optspace( x = mat, @@ -271,6 +285,37 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), } +# Construct lower rank representation from a list of matrices. +.get_lower_rank_joint_mat <- function( + mat_list, + ncomponents = pmin(3L, nrow(mat_list[[1L]]), ncol(mat_list[[1L]])), + max.iterations = 5L, + tol = 1e-5, + ...){ + # Create lower rank representation + opt_result <- .joint_optspace( + x = mat_list, + ropt = ncomponents, + niter = max.iterations, + tol = tol, + verbose = FALSE + ) + + # Reconstruct the matrix + X_hat <- opt_result[["X"]] %*% opt_result[["S"]] %*% t(opt_result[["Y"]]) + # Add old feature and sample names as they are dropped off + nams <- do.call(cbind, mat_list) |> dimnames() + dimnames(X_hat) <- nams + + # Create a result list + res <- list( + matrix = X_hat, + raw = opt_result + ) + + return(res) +} + # This function applies PCA to the data. .calculate_pca <- function( mat, ncomponents, center = TRUE, scale = FALSE, ...){ @@ -438,3 +483,483 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), return(errors_per_set) } + +# ----------------------------------------------------------------------------- +# .joint_optspace +# +# Run the *joint OptSpace* matrix completion algorithm on multiple tables that +# share the same rows (samples) but may contain different feature sets. +# +# Goal +# ---- +# Estimate a shared low-rank representation across several matrices with +# missing values. Each matrix shares the same sample space (rows) but has +# its own features (columns). The algorithm learns: +# +# X (U_shared) : shared sample scores +# S (S_shared) : singular values (component scaling) +# Y (V_stacked) : feature loadings across all tables +# +# Model approximation: +# +# M_i ≈ U_shared %*% S_shared %*% t(V_i) +# +# where M_i is table i and V_i are feature loadings specific to that table. +# +# The algorithm follows the OptSpace procedure: +# +# 1. Input validation +# 2. Replace missing entries with zero for optimization +# 3. Estimate optimal rank if not provided +# 4. Compute initial SVD guess +# 5. Refine parameters with gradient descent +# 6. Stop when distortion converges or max iterations reached +# +# References used for implementation guidance: +# - gemelli implementation: https://github.com/biocore/gemelli/blob/00e3993f7358006d99a481ad281ee5801c6e159e/gemelli/optspace.py#L200 +# - vegan::optspace: https://github.com/vegandevs/vegan/blob/5f992e14f1d644d1734195a30042f18028d090b1/R/optspace.R#L12 +# +# Returns +# ------- +# list( +# X = sample scores (U_shared) +# S = singular value matrix +# Y = stacked feature loadings +# dist = distortion values per iteration +# ) +# ----------------------------------------------------------------------------- +# +.joint_optspace <- function( + x, ropt = 3, niter = 5, tol = 1e-5, verbose = FALSE){ + # ------------------------------------------------------------------------- + # Validate input tables + # + # Requirements: + # * x must be a list + # * every element must be matrix-like + # * all tables must contain identical number of rows (samples) + # + # This is required because OptSpace estimates a *shared sample space*. + # ------------------------------------------------------------------------- + if( !(is.list(x) && all(vapply( + x, function(mat) is.matrix(mat) || is.data.frame(mat), + logical(1L))) ) ){ + stop("'x' must be a list of matrices.", call. = FALSE) + } + if( vapply(x, nrow, integer(1L)) |> unique() |> length() != 1L ){ + stop("All tables must have equal number of samples (rows).", + call. = FALSE) + } + if( do.call(cbind, x) |> is.infinite() |> any() ){ + stop("Infinite values are not allowed.", call. = FALSE) + } + if( !.is_an_integer(niter) ){ + stop("'niter' must be a single integer value.", call. = FALSE) + } + if( !(.is_an_integer(ropt) || is.null(ropt)) ){ + stop("'ropt' must be a single integer value or NULL.", call. = FALSE) + } + + if( !.is_a_numeric(tol) ){ + stop("'tol' must be a single numeric value.", call. = FALSE) + } + if( !.is_a_bool(verbose) ){ + stop("'verbose' must be TRUE or FALSE.", call. = FALSE) + } + # + # ------------------------------------------------------------------------- + # Convert all tables to matrices to guarantee consistent numeric behavior + # during linear algebra operations. + # ------------------------------------------------------------------------- + x <- lapply(x, as.matrix) + # Number of input tables + n_tables <- x |> length() + # Number of samples (rows). Guaranteed equal across tables. + n_samples <- x[[1]] |> nrow() + # Number of features per table + n_features <- vapply(x, ncol, integer(1L)) + # Total number of features after stacking tables + total_n_features <- n_features |> sum() + # Smallest feature count among tables + # Used for validating maximum rank. + min_feat <- n_features |> min() + # ------------------------------------------------------------------------- + # Validate user-provided rank (ropt) + # + # The rank cannot exceed: + # * number of samples + # * smallest feature dimension + # + # Otherwise the SVD factorization becomes ill-posed. + # ------------------------------------------------------------------------- + if( .is_an_integer(ropt) && + ((ropt < 1) || (ropt > min_feat) || (ropt > n_samples)) ){ + stop("'ropt' must be integer in [1, ", + min(n_samples, min_feat), + "]", call. = FALSE) + } + + # ------------------------------------------------------------------------- + # Prepare two versions of each table: + # + # observed_list + # Missing values replaced with 0. + # Required because the optimizer expects a fully numeric matrix. + # + # pa_list (presence/absence mask) + # 1 = observed entry + # 0 = missing entry + # + # The mask ensures that reconstruction error is calculated only on + # originally observed values. + # ------------------------------------------------------------------------- + observed_list <- lapply(x, function(mat){ + mat[ is.na(mat) ] <- 0 + return(mat) + }) + pa_list <- lapply(x, function(mat){ + temp <- mat + mat[ is.na(temp) ] <- 0 + mat[ !is.na(temp) ] <- 1 + return(mat) + }) + + # ------------------------------------------------------------------------- + # Determine number of latent components. + # + # If user did not provide 'ropt', estimate it automatically using + # vegan's rank guessing heuristic on the smallest table. + # + # Smaller tables constrain the maximal reliable rank. + # ------------------------------------------------------------------------- + if( is.null(ropt) ){ + ropt <- .estimate_optimal_rank(x) + if( verbose ){ + message(paste0("Guessing an implicit rank 'ropt': ", ropt)) + } + } + + # ------------------------------------------------------------------------- + # Stack all tables column-wise into a single matrix. + # + # This allows the shared sample space to be learned jointly while + # preserving table-specific feature blocks. + # ------------------------------------------------------------------------- + observed_stacked <- do.call(cbind, observed_list) + pa_stacked <- do.call(cbind, pa_list) + + # ------------------------------------------------------------------------- + # Estimate sparsity statistics used by OptSpace regularization. + # + # eps : sampling density scaling factor + # rho : regularization weight controlling gradient descent stability + # + # These values help stabilize optimization when matrices contain + # large fractions of missing data. + # ------------------------------------------------------------------------- + total_non_zeroes <- sum(!is.na(pa_stacked)) + eps <- total_non_zeroes / sqrt(total_n_features * n_samples) + rho <- eps * n_samples + + # ------------------------------------------------------------------------- + # Rescale observed values. + # + # When many entries are missing, the magnitude of observed entries tends + # to underestimate the magnitude of the full matrix. OptSpace compensates + # for this by rescaling the observed matrix before optimization. + # + # The scale factor is reversed at the end of the algorithm. + # ------------------------------------------------------------------------- + rescale_param <- sum(pa_stacked>0) * ropt + rescale_param <- sqrt(rescale_param / (norm(observed_stacked, "f")^2)) + observed_stacked <- rescale_param * observed_stacked + + # ------------------------------------------------------------------------- + # STEP 2 — INITIAL SVD + # + # Compute a truncated SVD of the stacked matrix to generate the initial + # guess for: + # + # U_shared : sample factors + # S_shared : singular values + # V_list : feature loadings split per table + # + # Good initialization is important because OptSpace is optimized using + # gradient descent and can converge to poor local minima otherwise. + # ------------------------------------------------------------------------- + if( verbose ){ + message("* optspace: Step 2: SVD ...") + } + init_res <- .initialize_joint_optspace( + observed_stacked, observed_list, pa_stacked, pa_list, ropt, eps, + n_samples, n_features, total_non_zeroes) + U_shared <- init_res[["U_shared"]] + S_shared <- init_res[["S_shared"]] + V_list <- init_res[["V_list"]] + distortions <- init_res[["distortions"]] + + if( verbose ){ + message("* optspace: Step 3: Initial Guess ...") + } + + # ------------------------------------------------------------------------- + # STEP 4 — GRADIENT DESCENT REFINEMENT + # + # Iteratively refine U, S and V parameters by minimizing reconstruction + # error on observed entries only. + # + # Each iteration: + # 1. Update parameters table-by-table + # 2. Recompute distortion + # 3. Stop early if convergence threshold is reached + # + # Distortion = Frobenius reconstruction error over observed entries. + # ------------------------------------------------------------------------- + if( verbose ){ + message("* optspace: Step 4: Gradient Descent ...") + } + for( i in seq_len(niter) ){ + for( table_i in seq_len(n_tables) ){ + temp <- .gradient_update_joint_optspace( + table_i, observed_list, pa_list, n_features, U_shared, S_shared, + V_list, rho) + U_shared <- temp[["U_shared"]] + S_shared <- temp[["S_shared"]] + V_list <- temp[["V_list"]] + } + # Compute distortion + new_dist <- .compute_optspace_distortion( + U_shared, S_shared, V_list, observed_list, pa_list, + total_non_zeroes) + distortions <- c(distortions, new_dist) + # Stop if the lower rank matrix represents the original matrix well + # enough + if( new_dist < tol ){ + break + } + } + # ------------------------------------------------------------------------- + # Reverse the earlier rescaling so singular values match the scale + # of the original input data. + # ------------------------------------------------------------------------- + S_shared = S_shared / rescale_param + # ------------------------------------------------------------------------- + # Ensure components are ordered by decreasing singular value. + # + # OptSpace updates may change the order during optimization, so + # components are re-sorted here for deterministic output. + # ------------------------------------------------------------------------- + index_order <- order(diag(S_shared), decreasing = TRUE) + U_shared <- U_shared[, index_order, drop = FALSE] + S_shared <- S_shared[index_order, index_order, drop = FALSE] + # Combine feature loadings into one matrix + V_stacked <- do.call(rbind, V_list) + V_stacked <- V_stacked[, index_order, drop = FALSE] + + if( verbose ){ + message('* optspace: estimation finished.') + } + + res <- list( + X = U_shared, + S = S_shared, + Y = V_stacked, + dist = distortions + ) + return(res) +} + +# ----------------------------------------------------------------------------- +# Estimate a reasonable latent rank for OptSpace when the user does not +# specify one. The smallest table is used because it places the strictest +# constraint on possible rank. +# +# Steps: +# 1. Select table with fewest features +# 2. Replace NA with zero +# 3. Count observed entries +# 4. Use vegan's rank estimation heuristic +# +# Returns +# ------- +# Integer rank estimate. +# ----------------------------------------------------------------------------- +.estimate_optimal_rank <- function(x){ + # Get the table with lowest number of features + n_features <- lapply(x, ncol) |> unlist() + min_n_features <- n_features |> min() + num_table <- n_features |> which.min() + tab <- x[[num_table]] + na_index <- is.na(tab) + tab[ na_index ] <- 0 + num_values <- sum(!na_index) + # Guess the rank + ropt <- vegan:::.guess_rank(tab, num_values) |> + round() |> + max(2) |> + min(min_n_features - 1) + return(ropt) +} + +# ----------------------------------------------------------------------------- +# Estimate a reasonable latent rank for OptSpace when the user does not +# specify one. The smallest table is used because it places the strictest +# constraint on possible rank. +# +# Steps: +# 1. Select table with fewest features +# 2. Replace NA with zero +# 3. Count observed entries +# 4. Use vegan's rank estimation heuristic +# +# Returns +# ------- +# Integer rank estimate. +# ----------------------------------------------------------------------------- +.initialize_joint_optspace <- function( + observed_stacked, observed_list, pa_stacked, pa_list, ropt, eps, + n_samples, n_features, total_non_zeroes){ + # Run SVD. Our initial first guess are the loadings generated + # by the traditional SVD. + svd_res <- svd(observed_stacked) + U_shared <- svd_res[["u"]][, seq_len(ropt), drop = FALSE] + U_shared <- U_shared[ + , U_shared |> ncol() |> seq_len() |> rev(), drop = FALSE] + S_shared <- svd_res[["d"]][ seq_len(ropt) ] |> rev() |> diag() + V_shared <- svd_res[["v"]][, seq_len(ropt), drop = FALSE] + V_shared <- V_shared[ + , V_shared |> ncol() |> seq_len() |> rev(), drop = FALSE] + + # The shape and number of non-zero values + # can set the input parameters for the gradient + # decent. + U_shared <- U_shared * sqrt(n_samples) + V_shared <- V_shared * sqrt(sum(n_features)) + S_shared <- S_shared / eps + + # Generate the new singular values from + # the initialization of U and V + S_shared <- vegan:::.aux_getoptS( + U_shared, V_shared, observed_stacked, pa_stacked) + + # Split feature loadings by table + ends <- cumsum(n_features) + starts <- c(1, head(ends, -1) + 1) + V_list <- mapply(function(s, e) { + V_shared[seq(s, e), , drop = FALSE] + }, starts, ends) + + # Initialize the difference between the + # observed values of the matrix and the + # the imputed matrix generated by the loadings + # from this point on we call this "distortion" + distortions <- .compute_optspace_distortion( + U_shared, S_shared, V_list, observed_list, pa_list, total_non_zeroes) + + res <- list( + U_shared = U_shared, + S_shared = S_shared, + V_list = V_list, + distortions = distortions + ) + return(res) +} + +# ----------------------------------------------------------------------------- +# Calculate reconstruction error between observed entries and the matrix +# reconstructed from current factorization parameters. +# +# Distortion is defined as: +# +# sqrt( sum(|| (M_i - U S V_i^T) * mask_i ||_F^2) / N ) +# +# where: +# mask_i = presence/absence matrix +# N = number of observed entries +# +# This metric is used as the convergence criterion for gradient descent. +# ----------------------------------------------------------------------------- +.compute_optspace_distortion <- function( + U, S, V_list, obs_list, pa_list, n_nonzeroes){ + total <- 0 + for( table_i in seq_len(length(V_list)) ){ + recon <- U %*% S %*% t(V_list[[table_i]]) + error <- norm( + (obs_list[[table_i]] - recon) * pa_list[[table_i]], "f")^2 + total <- total + error + } + total <- sqrt(total / sum(n_nonzeroes)) + return(total) +} + +# ----------------------------------------------------------------------------- +# Perform one gradient descent update step for a single table. +# +# Steps +# ----- +# 1. Compute gradient directions for U and V +# 2. Compute optimal step length +# 3. Update U_shared and table-specific V +# 4. Re-estimate singular values S_shared +# +# This procedure minimizes reconstruction error for the given table while +# keeping the shared sample space consistent across all tables. +# ----------------------------------------------------------------------------- +.gradient_update_joint_optspace <- function( + table_i, observed_list, pa_list, n_features, U_shared, S_shared, V_list, + rho, step.size = 10000L){ + if( !(.is_an_integer(step.size) && step.size > 0) ){ + stop("'step.size' must be a single positive integer.", call. = FALSE) + } + # Extract data for the selected table + pa_tab <- pa_list[[table_i]] # presence/absence mask + observed_tab <- observed_list[[table_i]]# observed values (NA replaced by 0) + feature_loadings <- V_list[[table_i]] # current feature loadings (V_i) + + # Compute gradient directions for U_shared and V_i + gradient_desc_res <- vegan:::.aux_gradF_t( + U_shared, + feature_loadings, + S_shared, + observed_tab, + pa_tab, + step.size, + rho + ) + # Gradient updates + U_update <- gradient_desc_res[["W"]] # direction for U_shared + V_update <- gradient_desc_res[["Z"]] # direction for V_i + + # Compute optimal step size along the gradient direction + optimal_step <- vegan:::.aux_getoptT( + U_shared, + U_update, + feature_loadings, + V_update, + S_shared, + observed_tab, + pa_tab, + step_size, + rho + ) + + # Apply updates + U_shared <- U_shared + optimal_step * U_update + V_list[[table_i]] <- feature_loadings + optimal_step * V_update + + # Recompute optimal singular values for updated factors + S_shared <- vegan:::.aux_getoptS( + U_shared, + V_list[[table_i]], + observed_tab, + pa_tab + ) + + # Return updated parameters + res <- list( + U_shared = U_shared, + S_shared = S_shared, + V_list = V_list + ) + return(res) +} From fd5868213a9ccef5f2c284a0fced9aacfd44caaa Mon Sep 17 00:00:00 2001 From: Tuomas Borman Date: Thu, 5 Mar 2026 15:43:39 +0200 Subject: [PATCH 03/11] up --- R/getRPCA.R | 221 +++++++++++++++++++++++++++++++++++++--------------- 1 file changed, 159 insertions(+), 62 deletions(-) diff --git a/R/getRPCA.R b/R/getRPCA.R index 5c164eb68..0b5c8673b 100644 --- a/R/getRPCA.R +++ b/R/getRPCA.R @@ -2,35 +2,120 @@ #' getRPCA #' #' @title -#' Add here +#' Run (joint) robust principal component analysis (RPCA) #' #' @description -#' Add here +#' These functions implement robust principal component analysis (RPCA) +#' for single tables and joint RPCA for multiple tables. +#' \code{*RPCA} functions run RPCA for single table. \code{*JointRPCA} runs the +#' analysis jointly for multiple tables. \code{get*} functions return the +#' results of the analysis while \code{add*} adds them to the input object. #' #' @details -#' Add here. +#' These functions perform robust principal component analysis (RPCA) using a +#' low-rank matrix approximation followed by principal component analysis. +#' Missing values are handled using matrix completion based on the OptSpace +#' algorithm. +#' +#' \strong{Single-table RPCA} +#' +#' For a single assay, the workflow is: +#' \enumerate{ +#' \item Extract the selected assay matrix +#' \item Estimate a low-rank approximation of the matrix using the OptSpace +#' algorithm, which reconstructs missing values and reduces noise. +#' \item Apply double centering (row and column centering). +#' \item Apply PCA (via singular value decomposition) to the centered matrix. +#' \item Return the sample coordinates in PCA space together with additional +#' information such as loadings, explained variance, and pairwise distances. +#' } +#' +#' \strong{Joint RPCA} +#' +#' When multiple assays are provided, joint RPCA estimates a shared low-rank +#' representation across all tables. Each table may contain different features, +#' but they must share the same samples. +#' +#' The workflow is: +#' \enumerate{ +#' \item Extract the selected experiments and assays. +#' \item Estimate a joint low-rank representation using a joint OptSpace +#' algorithm that learns shared sample factors while allowing +#' table-specific feature loadings. +#' \item Apply double centering (row and column centering). +#' \item Perform PCA on the centered matrix. to obtain the final +#' sample coordinates. +#' \item Return the sample coordinates in PCA space together with additional +#' information such as loadings, explained variance, and pairwise distances. +#' } +#' +#' To assess generalization, the joint RPCA procedure optionally splits the +#' samples into training and test sets. The low-rank model is learned using the +#' training data and the test samples are projected into the resulting PCA +#' space. Reconstruction error for the test set is returned as a measure of +#' model fit. +#' +#' The returned object contains the PCA sample scores as the main result, +#' with additional information (e.g., rotation matrix, explained variance, +#' reconstructed matrix, and reconstruction error) stored in attributes. +#' #' #' @return -#' \code{SummarizedExperiment} object. +#' \code{matrix}, \code{TreeSummarizedExperiment} or \code{MultiAssayExperiment} +#' object. #' #' @inheritParams addAlpha #' #' @param assay.type \code{Character scalar}. Specifies the name of assay #' used in calculation. (Default: \code{"counts"}) #' -#' @param ... additional arguments. +#' @param experiments \code{Character vector} or \code{integer scalar}. Names +#' or indices of experiments selected from \code{x}. +#' +#' @param assay.types \code{Character vector}. Names assays selected from +#' \code{experiments}. +#' +#'@param name \code{Character scalar}. Name of results stored in \code{x}. +#'(Default: \code{"RPCA"} or \code{"JointRPCA"} depending on the method) +#' +#' @param ... additional arguments: +#' \itemize{ +#' \item \code{ncomponents}:\code{Integer scalar}. The number of components +#' to estimate. (Default: \code{3}) +#' \item \code{max.iterations}:\code{Integer scalar}. The number of iterations +#' run in OptSpace algorithm. (Default: \code{3}) +#' \item \code{tolerance}:\code{Numeric scalar}. Accepted error between +#' lower rank representation obtained by OptSpace algorithm and original +#' table. (Default: \code{3}) +#' } #' #' @examples +#' data("ibdmdb") +#' mae <- ibdmdb +#' +#' # Apply data transformations +#' mae[[1]] <- transformAssay(mae[[1]], assay.type = "mgx", method = "rclr") +#' mae[[2]] <- transformAssay(mae[[2]], assay.type = "mtx", method = "rclr") #' -#' data(GlobalPatterns) -#' tse <- GlobalPatterns +#' # Run joint-RPCA +#' res <- getJointRPCA( +#' mae, +#' experiments = c(1, 2), +#' assay.types = c("rclr", "rclr") +#' ) +#' +#' # Run RPCA for single experiment +#' res <- getRPCA(mae[[1]], assay.type = "rclr") #' #' @seealso #' \code{\link[scater::runPCA]{runPCA}} #' #' @references #' -#' Add here +#' Martino, C. and Shenhav, L. et al. (2020) +#' Context-aware dimensionality reduction deconvolutes gut microbial community +#' dynamics. +#' _Nat. Biotechnol._ doi:10.1038/s41587-020-0660-7 #' NULL @@ -191,28 +276,28 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), }) # Calculate RPCA - pca_result <- .calculate_joint_rpca(train_set, ...) + res <- .calculate_joint_rpca(train_set, ...) # Project test samples to PCA space determined by train set test_mat <- do.call(cbind, test_set) - projected <- .project_test_set_to_rpca(pca_result, test_mat) + projected <- .project_test_set_to_rpca(res, test_mat) # Add test samples to pca results - attr_list <- attributes(pca_result) - pca_result <- rbind(pca_result, projected) + attr_list <- attributes(res) + res <- rbind(res, projected) # Sort back to original order - pca_result <- pca_result[ + res <- res[ order(c(train_samples, test_samples)), , drop = FALSE] # Add additional info back - attr_list <- c(attributes(pca_result), attr_list) + attr_list <- c(attributes(res), attr_list) attr_list <- attr_list[ !duplicated(names(attr_list)) ] - attributes(pca_result) <- attr_list + attributes(res) <- attr_list # Calculate error between low rank and original test set num_features <- vapply(mat_list, ncol, numeric(1L)) reconstruct_error <- .calculate_reconstruct_error( - pca_result, test_set, num_features) - attributes(pca_result)[["reconstruct_error"]] <- reconstruct_error + res, test_set, num_features) + attributes(res)[["reconstruct_error"]] <- reconstruct_error - return(pca_result) + return(res) } # This function runs RPCA to single table @@ -259,14 +344,14 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), mat, ncomponents = pmin(3L, nrow(mat), ncol(mat)), max.iterations = 5L, - tol = 1e-5, + tolerance = 1e-5, ...){ # Create lower rank representation opt_result <- optspace( x = mat, ropt = ncomponents, niter = max.iterations, - tol = tol, + tol = tolerance, verbose = FALSE ) @@ -282,7 +367,6 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), ) return(res) - } # Construct lower rank representation from a list of matrices. @@ -290,14 +374,14 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), mat_list, ncomponents = pmin(3L, nrow(mat_list[[1L]]), ncol(mat_list[[1L]])), max.iterations = 5L, - tol = 1e-5, + tolerance = 1e-5, ...){ # Create lower rank representation opt_result <- .joint_optspace( x = mat_list, ropt = ncomponents, niter = max.iterations, - tol = tol, + tol = tolerance, verbose = FALSE ) @@ -318,26 +402,27 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), # This function applies PCA to the data. .calculate_pca <- function( - mat, ncomponents, center = TRUE, scale = FALSE, ...){ + mat, ncomponents, center.cols = TRUE, center.rows = TRUE, + scale = FALSE, ...){ - if( center ){ - # Row and column means + row_means <- NULL + col_means <- NULL + grand_mean <- NULL + if( center.rows ){ row_means <- rowMeans(mat) + mat <- sweep(mat, 1L, row_means, "-") + } + if( center.cols ){ col_means <- colMeans(mat) - grand_mean <- mean(mat) - + mat <- sweep(mat, 2L, col_means, "-") + } + if( center.rows && center.cols ){ # Do double centering. Add overall mean so that we do not substract the # data effectively 2 times. The result is a matrix that has row and # column means in zero. - mat <- sweep(mat, 1L, row_means, "-") - mat <- sweep(mat, 2L, col_means, "-") + grand_mean <- mean(mat) mat <- mat + grand_mean - } else { - row_means <- NULL - col_means <- NULL - grand_mean <- NULL } - # Optional column scaling (PCA on correlation matrix) if( scale ){ col_sds <- colSds(mat) @@ -355,7 +440,7 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), # We multiply U by singular values so that the sample coordinates reflect # actual variance magnitude rather than just orthonormal directions. - # u <- u %*% diag(s) ###################################################### UNCOMMENT + u <- u %*% diag(s) # Subset. There might be more components than requested. u <- u[ , seq_len(ncomponents), drop = FALSE] @@ -372,7 +457,7 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), sample_scores = u, varExplained = s, rotation = v, - center = c( + center = list( row = row_means, col = col_means, grand = grand_mean @@ -432,14 +517,32 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), # This function projects test set samples to PCA space that were obtained with # train set. -.project_test_set_to_rpca <- function(pca_result, test_mat){ - # Get results - sample_scores <- pca_result +.project_test_set_to_rpca <- function(pca_result, mat){ + # Extract PCA components feature_scores <- attributes(pca_result)[["rotation"]] - eigenvalues <- attributes(pca_result)[["varExplained"]] - # Calculate projection - projected <- test_mat %*% feature_scores %*% diag(1/eigenvalues) + center <- attributes(pca_result)[["center"]] + scale <- attributes(pca_result)[["scale"]] + + # Row centering (new samples) + if( !is.null(center[["row"]]) ){ + mat <- sweep(mat, 1L, rowMeans(mat), "-") + } + # Column centering (training means) + if( !is.null(center[["col"]]) ){ + mat <- sweep(mat, 2L, center[["col"]], "-") + } + # Add grand mean to avoid subtracting the mean twice (training means) + if( !is.null(center[["grand"]]) ){ + mat <- mat + center[["grand"]] + } + # Apply scaling if used during training + if( !is.null(scale) ){ + mat <- sweep(mat, 2L, scale, "/") + } + + # Project into PCA space + projected <- mat %*% feature_scores return(projected) } @@ -449,11 +552,11 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), # on parameters learned from train set. The idea is to assess, how well the # lower rank representation learns the generic, generalizable patterns from the # data. -.calculate_reconstruct_error <- function(pca_result, test_set, num_features){ - # Get learned parametes - u_shared <- attributes(pca_result)[["X"]] - s_shared <- attributes(pca_result)[["S"]] - y_shared <- attributes(pca_result)[["Y"]] +.calculate_reconstruct_error <- function(res, test_set, num_features){ + # Get learned parameters + u_shared <- attributes(res)[["X"]] + s_shared <- attributes(res)[["S"]] + y_shared <- attributes(res)[["Y"]] # Split feature loadings by table ends <- cumsum(num_features) @@ -469,10 +572,6 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), u_test <- test_mat %*% y_individual[[i]] u_test <- sweep(u_test, 2, diag(s_shared), "/") recon_test <- u_test %*% s_shared %*% t(y_individual[[i]]) - ########################################################################### REMOVE THESE LINES - # Center for consistency - recon_test <- scale(recon_test, center = TRUE, scale = FALSE) - recon_test <- t(scale(t(recon_test), center = TRUE, scale = FALSE)) # Calculate error between actual values and lower rank representation error <- test_mat - recon_test error[is.na(error)] <- 0 @@ -618,10 +717,9 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), return(mat) }) pa_list <- lapply(x, function(mat){ - temp <- mat - mat[ is.na(temp) ] <- 0 - mat[ !is.na(temp) ] <- 1 - return(mat) + mask <- !is.na(mat) + storage.mode(mask) <- "integer" + return(mask) }) # ------------------------------------------------------------------------- @@ -671,7 +769,7 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), # The scale factor is reversed at the end of the algorithm. # ------------------------------------------------------------------------- rescale_param <- sum(pa_stacked>0) * ropt - rescale_param <- sqrt(rescale_param / (norm(observed_stacked, "f")^2)) + rescale_param <- sqrt(rescale_param / (norm(observed_stacked, "F")^2)) observed_stacked <- rescale_param * observed_stacked # ------------------------------------------------------------------------- @@ -796,8 +894,7 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), # Guess the rank ropt <- vegan:::.guess_rank(tab, num_values) |> round() |> - max(2) |> - min(min_n_features - 1) + max(1) return(ropt) } @@ -885,10 +982,10 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), for( table_i in seq_len(length(V_list)) ){ recon <- U %*% S %*% t(V_list[[table_i]]) error <- norm( - (obs_list[[table_i]] - recon) * pa_list[[table_i]], "f")^2 + (obs_list[[table_i]] - recon) * pa_list[[table_i]], "F")^2 total <- total + error } - total <- sqrt(total / sum(n_nonzeroes)) + total <- sqrt(total / n_nonzeroes) return(total) } @@ -939,7 +1036,7 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), S_shared, observed_tab, pa_tab, - step_size, + step.size, rho ) From 6d9d536d92cc4b55756bf0f5044edbffc6872d5f Mon Sep 17 00:00:00 2001 From: Tuomas Borman Date: Thu, 5 Mar 2026 15:44:14 +0200 Subject: [PATCH 04/11] up --- NAMESPACE | 4 ++ man/getRPCA.Rd | 104 ++++++++++++++++++++++++++++++++++++++++++++----- 2 files changed, 98 insertions(+), 10 deletions(-) diff --git a/NAMESPACE b/NAMESPACE index a4a9267c8..6eb1bb8b2 100644 --- a/NAMESPACE +++ b/NAMESPACE @@ -48,7 +48,9 @@ export(convertFromBIOM) export(convertFromDADA2) export(convertFromPhyloseq) export(convertToBIOM) +export(convertToMAE) export(convertToPhyloseq) +export(convertToTreeSE) export(countDominantFeatures) export(countDominantTaxa) export(estimateDivergence) @@ -213,7 +215,9 @@ exportMethods(calculateUnifrac) exportMethods(checkTaxonomy) exportMethods(cluster) exportMethods(convertToBIOM) +exportMethods(convertToMAE) exportMethods(convertToPhyloseq) +exportMethods(convertToTreeSE) exportMethods(countDominantFeatures) exportMethods(countDominantTaxa) exportMethods(estimateDivergence) diff --git a/man/getRPCA.Rd b/man/getRPCA.Rd index c36fa80c1..8ecd876ea 100644 --- a/man/getRPCA.Rd +++ b/man/getRPCA.Rd @@ -11,7 +11,8 @@ \alias{getJointRPCA,MultiAssayExperiment-method} \alias{getJointRPCA,SingleCellExperiment-method} \alias{addJointRPCA,SingleCellExperiment-method} -\title{Add here} +\alias{addJointRPCA,MultiAssayExperiment-method} +\title{Run (joint) robust principal component analysis (RPCA)} \usage{ getRPCA(x, ...) @@ -32,35 +33,118 @@ addJointRPCA(x, ...) \S4method{getJointRPCA}{SingleCellExperiment}(x, experiments, assay.types, ...) \S4method{addJointRPCA}{SingleCellExperiment}(x, name = "JointRPCA", ...) + +\S4method{addJointRPCA}{MultiAssayExperiment}(x, name = "JointRPCA", ...) } \arguments{ \item{x}{a \code{\link[SummarizedExperiment]{SummarizedExperiment}} object.} -\item{...}{additional arguments.} +\item{...}{additional arguments: +\itemize{ +\item \code{ncomponents}:\code{Integer scalar}. The number of components +to estimate. (Default: \code{3}) +\item \code{max.iterations}:\code{Integer scalar}. The number of iterations +run in OptSpace algorithm. (Default: \code{3}) +\item \code{tolerance}:\code{Numeric scalar}. Accepted error between +lower rank representation obtained by OptSpace algorithm and original +table. (Default: \code{3}) +}} \item{assay.type}{\code{Character scalar}. Specifies the name of assay used in calculation. (Default: \code{"counts"})} -\item{name}{\code{Character vector}. A name for the column of the -\code{colData} where results will be stored. (Default: \code{index})} +\item{name}{\code{Character scalar}. Name of results stored in \code{x}. +(Default: \code{"RPCA"} or \code{"JointRPCA"} depending on the method)} + +\item{experiments}{\code{Character vector} or \code{integer scalar}. Names +or indices of experiments selected from \code{x}.} + +\item{assay.types}{\code{Character vector}. Names assays selected from +\code{experiments}.} } \value{ -\code{SummarizedExperiment} object. +\code{matrix}, \code{TreeSummarizedExperiment} or \code{MultiAssayExperiment} +object. } \description{ -Add here +These functions implement robust principal component analysis (RPCA) +for single tables and joint RPCA for multiple tables. +\code{*RPCA} functions run RPCA for single table. \code{*JointRPCA} runs the +analysis jointly for multiple tables. \code{get*} functions return the +results of the analysis while \code{add*} adds them to the input object. } \details{ -Add here. +These functions perform robust principal component analysis (RPCA) using a +low-rank matrix approximation followed by principal component analysis. +Missing values are handled using matrix completion based on the OptSpace +algorithm. + +\strong{Single-table RPCA} + +For a single assay, the workflow is: +\enumerate{ +\item Extract the selected assay matrix +\item Estimate a low-rank approximation of the matrix using the OptSpace +algorithm, which reconstructs missing values and reduces noise. +\item Apply double centering (row and column centering). +\item Apply PCA (via singular value decomposition) to the centered matrix. +\item Return the sample coordinates in PCA space together with additional +information such as loadings, explained variance, and pairwise distances. +} + +\strong{Joint RPCA} + +When multiple assays are provided, joint RPCA estimates a shared low-rank +representation across all tables. Each table may contain different features, +but they must share the same samples. + +The workflow is: +\enumerate{ +\item Extract the selected experiments and assays. +\item Estimate a joint low-rank representation using a joint OptSpace +algorithm that learns shared sample factors while allowing +table-specific feature loadings. +\item Apply double centering (row and column centering). +\item Perform PCA on the centered matrix. to obtain the final +sample coordinates. +\item Return the sample coordinates in PCA space together with additional +information such as loadings, explained variance, and pairwise distances. +} + +To assess generalization, the joint RPCA procedure optionally splits the +samples into training and test sets. The low-rank model is learned using the +training data and the test samples are projected into the resulting PCA +space. Reconstruction error for the test set is returned as a measure of +model fit. + +The returned object contains the PCA sample scores as the main result, +with additional information (e.g., rotation matrix, explained variance, +reconstructed matrix, and reconstruction error) stored in attributes. } \examples{ +data("ibdmdb") +mae <- ibdmdb + +# Apply data transformations +mae[[1]] <- transformAssay(mae[[1]], assay.type = "mgx", method = "rclr") +mae[[2]] <- transformAssay(mae[[2]], assay.type = "mtx", method = "rclr") + +# Run joint-RPCA +res <- getJointRPCA( + mae, + experiments = c(1, 2), + assay.types = c("rclr", "rclr") +) -data(GlobalPatterns) -tse <- GlobalPatterns +# Run RPCA for single experiment +res <- getRPCA(mae[[1]], assay.type = "rclr") } \references{ -Add here +Martino, C. and Shenhav, L. et al. (2020) +Context-aware dimensionality reduction deconvolutes gut microbial community +dynamics. +\emph{Nat. Biotechnol.} doi:10.1038/s41587-020-0660-7 } \seealso{ \code{\link[scater::runPCA]{runPCA}} From 502a0a44eb9ea0352aed09b3bf17011a4e9f83d8 Mon Sep 17 00:00:00 2001 From: Tuomas Borman Date: Thu, 5 Mar 2026 20:24:10 +0200 Subject: [PATCH 05/11] up --- R/getRPCA.R | 121 +++++++++++++++++++++++++++++++++------------------- 1 file changed, 77 insertions(+), 44 deletions(-) diff --git a/R/getRPCA.R b/R/getRPCA.R index 0b5c8673b..fe6c37b28 100644 --- a/R/getRPCA.R +++ b/R/getRPCA.R @@ -817,15 +817,43 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), message("* optspace: Step 4: Gradient Descent ...") } for( i in seq_len(niter) ){ + sample_loadings <- vector("list", n_tables) + singular_list <- vector("list", n_tables) + for( table_i in seq_len(n_tables) ){ - temp <- .gradient_update_joint_optspace( - table_i, observed_list, pa_list, n_features, U_shared, S_shared, - V_list, rho) - U_shared <- temp[["U_shared"]] - S_shared <- temp[["S_shared"]] - V_list <- temp[["V_list"]] + # Perform gradient update for current table + res <- .gradient_update_joint_optspace( + table_i, observed_list, pa_list, n_features, U_shared, + S_shared, V_list, rho) + # Store table-specific updates + sample_loadings[[table_i]] <- res[["U_i"]] # proposal for shared U + singular_list[[table_i]] <- res[["S_i"]] # table singular values + V_list[[table_i]] <- res[["V_i"]] # updated feature loadings } + + # --------------------------------------------------------------------- + # Recompute shared U and S + # --------------------------------------------------------------------- + # Average U across tables + U_shared <- Reduce("+", sample_loadings) / n_tables + + # Compute shared covariance of U + X_U <- Reduce( + "+", lapply(sample_loadings, function(u) u %*% t(u))) / n_tables + + svd_res <- svd(X_U) + + S_shared <- diag(svd_res$d[seq_len(ropt)]) + S_shared <- S_shared / norm(S_shared, "F") + + # Rotate feature loadings + V_list <- lapply(V_list, function(V) { + t(S_shared %*% t(V)) + }) + + # --------------------------------------------------------------------- # Compute distortion + # --------------------------------------------------------------------- new_dist <- .compute_optspace_distortion( U_shared, S_shared, V_list, observed_list, pa_list, total_non_zeroes) @@ -990,73 +1018,78 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), } # ----------------------------------------------------------------------------- -# Perform one gradient descent update step for a single table. +# Perform one gradient descent update for a single table. # # Steps # ----- -# 1. Compute gradient directions for U and V -# 2. Compute optimal step length -# 3. Update U_shared and table-specific V -# 4. Re-estimate singular values S_shared +# 1. Compute gradient directions for U (shared) and V (table-specific) +# 2. Determine optimal step length via line search +# 3. Update table-specific V and proposal for shared U +# 4. Recompute table-specific singular values S # -# This procedure minimizes reconstruction error for the given table while -# keeping the shared sample space consistent across all tables. +# Note +# ---- +# U_shared and S_shared are not modified here; this function returns +# table-specific updates, which can later be aggregated across tables. # ----------------------------------------------------------------------------- .gradient_update_joint_optspace <- function( table_i, observed_list, pa_list, n_features, U_shared, S_shared, V_list, - rho, step.size = 10000L){ + rho, step.size = 1e5){ if( !(.is_an_integer(step.size) && step.size > 0) ){ stop("'step.size' must be a single positive integer.", call. = FALSE) } - # Extract data for the selected table - pa_tab <- pa_list[[table_i]] # presence/absence mask - observed_tab <- observed_list[[table_i]]# observed values (NA replaced by 0) - feature_loadings <- V_list[[table_i]] # current feature loadings (V_i) - - # Compute gradient directions for U_shared and V_i - gradient_desc_res <- vegan:::.aux_gradF_t( + obs <- observed_list[[table_i]] + mask <- pa_list[[table_i]] + V_i <- V_list[[table_i]] + + # ----------------------------- + # Compute gradient for table i + # ----------------------------- + grad_res <- vegan:::.aux_gradF_t( U_shared, - feature_loadings, + V_i, S_shared, - observed_tab, - pa_tab, + obs, + mask, step.size, rho ) - # Gradient updates - U_update <- gradient_desc_res[["W"]] # direction for U_shared - V_update <- gradient_desc_res[["Z"]] # direction for V_i + U_update <- grad_res[["W"]] + V_update <- grad_res[["Z"]] - # Compute optimal step size along the gradient direction - optimal_step <- vegan:::.aux_getoptT( + # ----------------------------- + # Line search for optimal step + # ----------------------------- + step <- vegan:::.aux_getoptT( U_shared, U_update, - feature_loadings, + V_i, V_update, S_shared, - observed_tab, - pa_tab, + obs, + mask, step.size, rho ) - # Apply updates - U_shared <- U_shared + optimal_step * U_update - V_list[[table_i]] <- feature_loadings + optimal_step * V_update + # Update table-specific matrices + U_i <- U_shared + step * U_update + V_i <- V_i + step * V_update - # Recompute optimal singular values for updated factors - S_shared <- vegan:::.aux_getoptS( - U_shared, - V_list[[table_i]], - observed_tab, - pa_tab + # Recompute singular values for this table + S_i <- vegan:::.aux_getoptS( + U_i, + V_i, + obs, + mask ) # Return updated parameters res <- list( - U_shared = U_shared, - S_shared = S_shared, - V_list = V_list + U_i = U_i, + S_i = S_i, + V_i = V_i + ) return(res) } From 3b4ff1f040d50f00b2d5ce322f839494dee33bc7 Mon Sep 17 00:00:00 2001 From: Tuomas Borman Date: Tue, 10 Mar 2026 14:37:09 +0200 Subject: [PATCH 06/11] up --- R/getRPCA.R | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/R/getRPCA.R b/R/getRPCA.R index fe6c37b28..50c5a40dd 100644 --- a/R/getRPCA.R +++ b/R/getRPCA.R @@ -1078,7 +1078,7 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), # Recompute singular values for this table S_i <- vegan:::.aux_getoptS( - U_i, + U_shared, V_i, obs, mask From e8a69f5e715e643296968b8a4e188c579ab0cb41 Mon Sep 17 00:00:00 2001 From: Tuomas Borman Date: Tue, 10 Mar 2026 23:00:22 +0200 Subject: [PATCH 07/11] up --- R/getRPCA.R | 62 ++++++++++++++++++++++++++--------------------------- 1 file changed, 31 insertions(+), 31 deletions(-) diff --git a/R/getRPCA.R b/R/getRPCA.R index 50c5a40dd..37d2405d9 100644 --- a/R/getRPCA.R +++ b/R/getRPCA.R @@ -755,7 +755,7 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), # These values help stabilize optimization when matrices contain # large fractions of missing data. # ------------------------------------------------------------------------- - total_non_zeroes <- sum(!is.na(pa_stacked)) + total_non_zeroes <- pa_stacked |> sum() eps <- total_non_zeroes / sqrt(total_n_features * n_samples) rho <- eps * n_samples @@ -790,7 +790,7 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), } init_res <- .initialize_joint_optspace( observed_stacked, observed_list, pa_stacked, pa_list, ropt, eps, - n_samples, n_features, total_non_zeroes) + n_samples, n_features) U_shared <- init_res[["U_shared"]] S_shared <- init_res[["S_shared"]] V_list <- init_res[["V_list"]] @@ -854,9 +854,8 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), # --------------------------------------------------------------------- # Compute distortion # --------------------------------------------------------------------- - new_dist <- .compute_optspace_distortion( - U_shared, S_shared, V_list, observed_list, pa_list, - total_non_zeroes) + new_dist <- .compute_optspace_distortion_list( + U_shared, S_shared, V_list, observed_list, pa_list) distortions <- c(distortions, new_dist) # Stop if the lower rank matrix represents the original matrix well # enough @@ -943,7 +942,7 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), # ----------------------------------------------------------------------------- .initialize_joint_optspace <- function( observed_stacked, observed_list, pa_stacked, pa_list, ropt, eps, - n_samples, n_features, total_non_zeroes){ + n_samples, n_features){ # Run SVD. Our initial first guess are the loadings generated # by the traditional SVD. svd_res <- svd(observed_stacked) @@ -978,8 +977,8 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), # observed values of the matrix and the # the imputed matrix generated by the loadings # from this point on we call this "distortion" - distortions <- .compute_optspace_distortion( - U_shared, S_shared, V_list, observed_list, pa_list, total_non_zeroes) + distortions <- .compute_optspace_distortion_list( + U_shared, S_shared, V_list, observed_list, pa_list) res <- list( U_shared = U_shared, @@ -993,28 +992,29 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), # ----------------------------------------------------------------------------- # Calculate reconstruction error between observed entries and the matrix # reconstructed from current factorization parameters. -# -# Distortion is defined as: -# -# sqrt( sum(|| (M_i - U S V_i^T) * mask_i ||_F^2) / N ) -# -# where: -# mask_i = presence/absence matrix -# N = number of observed entries -# -# This metric is used as the convergence criterion for gradient descent. -# ----------------------------------------------------------------------------- -.compute_optspace_distortion <- function( - U, S, V_list, obs_list, pa_list, n_nonzeroes){ - total <- 0 - for( table_i in seq_len(length(V_list)) ){ - recon <- U %*% S %*% t(V_list[[table_i]]) - error <- norm( - (obs_list[[table_i]] - recon) * pa_list[[table_i]], "F")^2 - total <- total + error - } - total <- sqrt(total / n_nonzeroes) - return(total) +.compute_optspace_distortion_list <- function(U, S, V_list, obs_list, pa_list){ + error <- vapply(seq_len(length(V_list)), function(table_i){ + .compute_optspace_distortion( + U, + S, + V_list[[table_i]], + obs_list[[table_i]], + pa_list[[table_i]] + ) + }, FUN.VALUE = numeric(1L)) |> sum() + return(error) +} + +.compute_optspace_distortion <- function(U, S, V, obs, pa){ + recon <- U %*% S %*% t(V) + + diff <- obs - recon + diff[is.na(diff)] <- 0 + diff <- diff * pa + + error <- norm(diff, "F") / sqrt(sum(pa)) + + return(error) } # ----------------------------------------------------------------------------- @@ -1034,7 +1034,7 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), # ----------------------------------------------------------------------------- .gradient_update_joint_optspace <- function( table_i, observed_list, pa_list, n_features, U_shared, S_shared, V_list, - rho, step.size = 1e5){ + rho, step.size = 1e4){ if( !(.is_an_integer(step.size) && step.size > 0) ){ stop("'step.size' must be a single positive integer.", call. = FALSE) } From de18fbe777f928fbcf34988178e12ea0ba756c9f Mon Sep 17 00:00:00 2001 From: Tuomas Borman Date: Thu, 12 Mar 2026 15:34:08 +0200 Subject: [PATCH 08/11] Final improvements --- R/getRPCA.R | 504 ++++++++++++++++------------------------------------ 1 file changed, 154 insertions(+), 350 deletions(-) diff --git a/R/getRPCA.R b/R/getRPCA.R index 37d2405d9..af6df0e53 100644 --- a/R/getRPCA.R +++ b/R/getRPCA.R @@ -274,9 +274,13 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), test_set <- lapply(mat_list, function(x){ x[test_samples, , drop = FALSE] }) + # If user did not specify test set, use training set as test set + if( nrow(test_set) == 0L ){ + test_set <- train_set + } # Calculate RPCA - res <- .calculate_joint_rpca(train_set, ...) + res <- .calculate_joint_rpca(train_set, test_set, ...) # Project test samples to PCA space determined by train set test_mat <- do.call(cbind, test_set) projected <- .project_test_set_to_rpca(res, test_mat) @@ -320,10 +324,10 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), # This function runs Joint-RPCA. The only difference to .calculate_rpca is that # the lower dimension matrix is estimated by optimizing feature loadings # separately (sample loadings and singular values are estimated jointly). -.calculate_joint_rpca <- function(mat_list, ncomponents = 3L, ...){ +.calculate_joint_rpca <- function(mat_list, test_set, ncomponents = 3L, ...){ # Get lower rank representation of the data opt_results <- .get_lower_rank_joint_mat( - mat_list, ncomponents = ncomponents, ...) + mat_list, test_set, ncomponents = ncomponents, ...) # The result might have lower number of columns if they were not able to be # estimated. ncomponents <- opt_results[["raw"]][["S"]] |> ncol() @@ -371,18 +375,16 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), # Construct lower rank representation from a list of matrices. .get_lower_rank_joint_mat <- function( - mat_list, + mat_list, mat_list_test, ncomponents = pmin(3L, nrow(mat_list[[1L]]), ncol(mat_list[[1L]])), max.iterations = 5L, - tolerance = 1e-5, ...){ # Create lower rank representation opt_result <- .joint_optspace( x = mat_list, + x_test = mat_list_test, ropt = ncomponents, - niter = max.iterations, - tol = tolerance, - verbose = FALSE + niter = max.iterations ) # Reconstruct the matrix @@ -401,36 +403,9 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), } # This function applies PCA to the data. -.calculate_pca <- function( - mat, ncomponents, center.cols = TRUE, center.rows = TRUE, - scale = FALSE, ...){ - - row_means <- NULL - col_means <- NULL - grand_mean <- NULL - if( center.rows ){ - row_means <- rowMeans(mat) - mat <- sweep(mat, 1L, row_means, "-") - } - if( center.cols ){ - col_means <- colMeans(mat) - mat <- sweep(mat, 2L, col_means, "-") - } - if( center.rows && center.cols ){ - # Do double centering. Add overall mean so that we do not substract the - # data effectively 2 times. The result is a matrix that has row and - # column means in zero. - grand_mean <- mean(mat) - mat <- mat + grand_mean - } - # Optional column scaling (PCA on correlation matrix) - if( scale ){ - col_sds <- colSds(mat) - col_sds[col_sds == 0] <- 1 - mat <- sweep(mat, 2L, col_sds, "/") - } else { - col_sds <- NULL - } +.calculate_pca <- function(mat, ncomponents, ...){ + # Double center the data + mat <- .apply_double_centering(mat, ...) # Run PCA svd_result <- mat |> svd() @@ -457,12 +432,7 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), sample_scores = u, varExplained = s, rotation = v, - center = list( - row = row_means, - col = col_means, - grand = grand_mean - ), - scale = col_sds + center = attributes(mat)[["center"]] ) return(pca_results) @@ -522,24 +492,12 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), feature_scores <- attributes(pca_result)[["rotation"]] center <- attributes(pca_result)[["center"]] - scale <- attributes(pca_result)[["scale"]] - # Row centering (new samples) - if( !is.null(center[["row"]]) ){ - mat <- sweep(mat, 1L, rowMeans(mat), "-") - } + mat <- sweep(mat, 1L, rowMeans(mat), "-") # Column centering (training means) - if( !is.null(center[["col"]]) ){ - mat <- sweep(mat, 2L, center[["col"]], "-") - } + mat <- sweep(mat, 2L, center[["col"]], "-") # Add grand mean to avoid subtracting the mean twice (training means) - if( !is.null(center[["grand"]]) ){ - mat <- mat + center[["grand"]] - } - # Apply scaling if used during training - if( !is.null(scale) ){ - mat <- sweep(mat, 2L, scale, "/") - } + # mat <- mat + center[["grand"]] # Project into PCA space projected <- mat %*% feature_scores @@ -595,9 +553,9 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), # missing values. Each matrix shares the same sample space (rows) but has # its own features (columns). The algorithm learns: # -# X (U_shared) : shared sample scores -# S (S_shared) : singular values (component scaling) -# Y (V_stacked) : feature loadings across all tables +# X (U_shared) : shared sample scores +# S (S_shared) : singular values (component scaling) +# Y (V_individual) : feature loadings for each matrix (table-specific) # # Model approximation: # @@ -605,15 +563,6 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), # # where M_i is table i and V_i are feature loadings specific to that table. # -# The algorithm follows the OptSpace procedure: -# -# 1. Input validation -# 2. Replace missing entries with zero for optimization -# 3. Estimate optimal rank if not provided -# 4. Compute initial SVD guess -# 5. Refine parameters with gradient descent -# 6. Stop when distortion converges or max iterations reached -# # References used for implementation guidance: # - gemelli implementation: https://github.com/biocore/gemelli/blob/00e3993f7358006d99a481ad281ee5801c6e159e/gemelli/optspace.py#L200 # - vegan::optspace: https://github.com/vegandevs/vegan/blob/5f992e14f1d644d1734195a30042f18028d090b1/R/optspace.R#L12 @@ -621,25 +570,15 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), # Returns # ------- # list( -# X = sample scores (U_shared) -# S = singular value matrix -# Y = stacked feature loadings -# dist = distortion values per iteration +# X = sample scores (U_shared) +# S = singular value matrix +# Y = stacked feature loadings +# cv_error = cross-validation error # ) # ----------------------------------------------------------------------------- # -.joint_optspace <- function( - x, ropt = 3, niter = 5, tol = 1e-5, verbose = FALSE){ - # ------------------------------------------------------------------------- - # Validate input tables - # - # Requirements: - # * x must be a list - # * every element must be matrix-like - # * all tables must contain identical number of rows (samples) - # - # This is required because OptSpace estimates a *shared sample space*. - # ------------------------------------------------------------------------- +.joint_optspace <- function(x, x_test = x, ropt = 3, niter = 5){ + # Validate input if( !(is.list(x) && all(vapply( x, function(mat) is.matrix(mat) || is.data.frame(mat), logical(1L))) ) ){ @@ -655,22 +594,14 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), if( !.is_an_integer(niter) ){ stop("'niter' must be a single integer value.", call. = FALSE) } - if( !(.is_an_integer(ropt) || is.null(ropt)) ){ - stop("'ropt' must be a single integer value or NULL.", call. = FALSE) - } - - if( !.is_a_numeric(tol) ){ - stop("'tol' must be a single numeric value.", call. = FALSE) - } - if( !.is_a_bool(verbose) ){ - stop("'verbose' must be TRUE or FALSE.", call. = FALSE) + if( !.is_an_integer(ropt) ){ + stop("'ropt' must be a single integer value.", call. = FALSE) } # - # ------------------------------------------------------------------------- - # Convert all tables to matrices to guarantee consistent numeric behavior - # during linear algebra operations. - # ------------------------------------------------------------------------- + # Input tables can be matrices also, so make sure that they are now + # matrices. x <- lapply(x, as.matrix) + x_test <- lapply(x_test, as.matrix) # Number of input tables n_tables <- x |> length() # Number of samples (rows). Guaranteed equal across tables. @@ -682,198 +613,114 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), # Smallest feature count among tables # Used for validating maximum rank. min_feat <- n_features |> min() - # ------------------------------------------------------------------------- - # Validate user-provided rank (ropt) - # - # The rank cannot exceed: - # * number of samples - # * smallest feature dimension - # - # Otherwise the SVD factorization becomes ill-posed. - # ------------------------------------------------------------------------- - if( .is_an_integer(ropt) && - ((ropt < 1) || (ropt > min_feat) || (ropt > n_samples)) ){ + # ropt cannot exceed number of samples or smallest feature dimension + if( (ropt < 1) || (ropt > min_feat) || (ropt > n_samples) ){ stop("'ropt' must be integer in [1, ", min(n_samples, min_feat), "]", call. = FALSE) } - # ------------------------------------------------------------------------- - # Prepare two versions of each table: - # - # observed_list - # Missing values replaced with 0. - # Required because the optimizer expects a fully numeric matrix. - # - # pa_list (presence/absence mask) - # 1 = observed entry - # 0 = missing entry - # - # The mask ensures that reconstruction error is calculated only on - # originally observed values. - # ------------------------------------------------------------------------- + # Prepare tables for optspace. In first table convert all NA values to 0. observed_list <- lapply(x, function(mat){ mat[ is.na(mat) ] <- 0 return(mat) }) - pa_list <- lapply(x, function(mat){ + # The second table shows which cells included a value (were not NA). + mask_list <- lapply(x, function(mat){ mask <- !is.na(mat) storage.mode(mask) <- "integer" return(mask) }) - # ------------------------------------------------------------------------- - # Determine number of latent components. - # - # If user did not provide 'ropt', estimate it automatically using - # vegan's rank guessing heuristic on the smallest table. - # - # Smaller tables constrain the maximal reliable rank. - # ------------------------------------------------------------------------- - if( is.null(ropt) ){ - ropt <- .estimate_optimal_rank(x) - if( verbose ){ - message(paste0("Guessing an implicit rank 'ropt': ", ropt)) - } - } - - # ------------------------------------------------------------------------- - # Stack all tables column-wise into a single matrix. - # - # This allows the shared sample space to be learned jointly while - # preserving table-specific feature blocks. - # ------------------------------------------------------------------------- + # Stack all tables column-wise into a single matrix. We will use these + # tables in initialization and calculating observed_stacked <- do.call(cbind, observed_list) - pa_stacked <- do.call(cbind, pa_list) + mask_stacked <- do.call(cbind, mask_list) - # ------------------------------------------------------------------------- - # Estimate sparsity statistics used by OptSpace regularization. - # - # eps : sampling density scaling factor - # rho : regularization weight controlling gradient descent stability - # - # These values help stabilize optimization when matrices contain - # large fractions of missing data. - # ------------------------------------------------------------------------- - total_non_zeroes <- pa_stacked |> sum() + # eps is used to rescale the observed matrix to account for missing entries. + total_non_zeroes <- mask_stacked |> sum() eps <- total_non_zeroes / sqrt(total_n_features * n_samples) + # rho is gradient scaling factor. Helps stabilize gradient descent when + # matrices are sparse. rho <- eps * n_samples - # ------------------------------------------------------------------------- - # Rescale observed values. - # # When many entries are missing, the magnitude of observed entries tends - # to underestimate the magnitude of the full matrix. OptSpace compensates + # to underestimate the magnitude of the full matrix. We compensate # for this by rescaling the observed matrix before optimization. # # The scale factor is reversed at the end of the algorithm. - # ------------------------------------------------------------------------- - rescale_param <- sum(pa_stacked>0) * ropt + rescale_param <- sum(mask_stacked) * ropt rescale_param <- sqrt(rescale_param / (norm(observed_stacked, "F")^2)) observed_stacked <- rescale_param * observed_stacked - # ------------------------------------------------------------------------- - # STEP 2 — INITIAL SVD - # - # Compute a truncated SVD of the stacked matrix to generate the initial - # guess for: - # - # U_shared : sample factors - # S_shared : singular values - # V_list : feature loadings split per table - # - # Good initialization is important because OptSpace is optimized using - # gradient descent and can converge to poor local minima otherwise. - # ------------------------------------------------------------------------- - if( verbose ){ - message("* optspace: Step 2: SVD ...") - } + # We make initial guess for U_shared, S_shared and V. SVD with stacked data + # gives sensible starting point for gradient descent. init_res <- .initialize_joint_optspace( - observed_stacked, observed_list, pa_stacked, pa_list, ropt, eps, + observed_stacked, observed_list, mask_stacked, mask_list, ropt, eps, n_samples, n_features) U_shared <- init_res[["U_shared"]] S_shared <- init_res[["S_shared"]] V_list <- init_res[["V_list"]] - distortions <- init_res[["distortions"]] - - if( verbose ){ - message("* optspace: Step 3: Initial Guess ...") - } - # ------------------------------------------------------------------------- - # STEP 4 — GRADIENT DESCENT REFINEMENT - # - # Iteratively refine U, S and V parameters by minimizing reconstruction - # error on observed entries only. - # - # Each iteration: - # 1. Update parameters table-by-table - # 2. Recompute distortion - # 3. Stop early if convergence threshold is reached - # - # Distortion = Frobenius reconstruction error over observed entries. - # ------------------------------------------------------------------------- - if( verbose ){ - message("* optspace: Step 4: Gradient Descent ...") - } + # Now we start iteratively refine U_shared, S_shared and V + cv_errors <- data.frame(mean = numeric(0L), sd = numeric(0L)) for( i in seq_len(niter) ){ sample_loadings <- vector("list", n_tables) - singular_list <- vector("list", n_tables) + cv_iter <- c() + # Iterate over tables for( table_i in seq_len(n_tables) ){ # Perform gradient update for current table res <- .gradient_update_joint_optspace( - table_i, observed_list, pa_list, n_features, U_shared, + table_i, observed_list, mask_list, U_shared, S_shared, V_list, rho) # Store table-specific updates - sample_loadings[[table_i]] <- res[["U_i"]] # proposal for shared U - singular_list[[table_i]] <- res[["S_i"]] # table singular values - V_list[[table_i]] <- res[["V_i"]] # updated feature loadings + # Proposal for shared U + sample_loadings[[table_i]] <- res[["U_i"]] + # Table specific, updated V + V_list[[table_i]] <- res[["V_i"]] + + # Calculate cross-validation error for test set + cv_error <- .calculate_optspace_cv_error( + x_test[[table_i]], + V = res[["V_i"]], + S = res[["S_i"]] + ) + cv_iter <- c(cv_iter, cv_error) } - # --------------------------------------------------------------------- - # Recompute shared U and S - # --------------------------------------------------------------------- - # Average U across tables + # Combine CV error. We will create a table of errors where each row is + # single iteration. + cv_iter <- data.frame(mean = mean(cv_iter), sd = sd(cv_iter)) + cv_errors <- rbind(cv_errors, cv_iter) + + # Update the shared sample factors (U_shared) + # - Each table proposes its own update of U (sample loadings) + # - Take the average across all tables to get a consensus U_shared <- Reduce("+", sample_loadings) / n_tables - # Compute shared covariance of U + # Update the shared singular values (S_shared) + # - First compute the average covariance of the updated U's + # - Perform SVD on X_U to extract the principal singular values + # - Normalize by Frobenius norm X_U <- Reduce( "+", lapply(sample_loadings, function(u) u %*% t(u))) / n_tables - svd_res <- svd(X_U) - - S_shared <- diag(svd_res$d[seq_len(ropt)]) + S_shared <- svd_res[["d"]][seq_len(ropt)] |> diag() S_shared <- S_shared / norm(S_shared, "F") - # Rotate feature loadings - V_list <- lapply(V_list, function(V) { + # Align table-specific loadings with updated S_shared for consistent + # reconstruction + V_list <- lapply(V_list, function(V){ t(S_shared %*% t(V)) }) - - # --------------------------------------------------------------------- - # Compute distortion - # --------------------------------------------------------------------- - new_dist <- .compute_optspace_distortion_list( - U_shared, S_shared, V_list, observed_list, pa_list) - distortions <- c(distortions, new_dist) - # Stop if the lower rank matrix represents the original matrix well - # enough - if( new_dist < tol ){ - break - } } - # ------------------------------------------------------------------------- + # Reverse the earlier rescaling so singular values match the scale # of the original input data. - # ------------------------------------------------------------------------- S_shared = S_shared / rescale_param - # ------------------------------------------------------------------------- + # Ensure components are ordered by decreasing singular value. - # - # OptSpace updates may change the order during optimization, so - # components are re-sorted here for deterministic output. - # ------------------------------------------------------------------------- index_order <- order(diag(S_shared), decreasing = TRUE) U_shared <- U_shared[, index_order, drop = FALSE] S_shared <- S_shared[index_order, index_order, drop = FALSE] @@ -881,67 +728,19 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), V_stacked <- do.call(rbind, V_list) V_stacked <- V_stacked[, index_order, drop = FALSE] - if( verbose ){ - message('* optspace: estimation finished.') - } - + # Return U, S, and V with CV errors res <- list( X = U_shared, S = S_shared, Y = V_stacked, - dist = distortions + cv_error = cv_errors ) return(res) } -# ----------------------------------------------------------------------------- -# Estimate a reasonable latent rank for OptSpace when the user does not -# specify one. The smallest table is used because it places the strictest -# constraint on possible rank. -# -# Steps: -# 1. Select table with fewest features -# 2. Replace NA with zero -# 3. Count observed entries -# 4. Use vegan's rank estimation heuristic -# -# Returns -# ------- -# Integer rank estimate. -# ----------------------------------------------------------------------------- -.estimate_optimal_rank <- function(x){ - # Get the table with lowest number of features - n_features <- lapply(x, ncol) |> unlist() - min_n_features <- n_features |> min() - num_table <- n_features |> which.min() - tab <- x[[num_table]] - na_index <- is.na(tab) - tab[ na_index ] <- 0 - num_values <- sum(!na_index) - # Guess the rank - ropt <- vegan:::.guess_rank(tab, num_values) |> - round() |> - max(1) - return(ropt) -} - -# ----------------------------------------------------------------------------- -# Estimate a reasonable latent rank for OptSpace when the user does not -# specify one. The smallest table is used because it places the strictest -# constraint on possible rank. -# -# Steps: -# 1. Select table with fewest features -# 2. Replace NA with zero -# 3. Count observed entries -# 4. Use vegan's rank estimation heuristic -# -# Returns -# ------- -# Integer rank estimate. -# ----------------------------------------------------------------------------- +# Initialize U, S and V by doing SVD with stacked data. .initialize_joint_optspace <- function( - observed_stacked, observed_list, pa_stacked, pa_list, ropt, eps, + observed_stacked, observed_list, mask_stacked, mask_list, ropt, eps, n_samples, n_features){ # Run SVD. Our initial first guess are the loadings generated # by the traditional SVD. @@ -964,7 +763,7 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), # Generate the new singular values from # the initialization of U and V S_shared <- vegan:::.aux_getoptS( - U_shared, V_shared, observed_stacked, pa_stacked) + U_shared, V_shared, observed_stacked, mask_stacked) # Split feature loadings by table ends <- cumsum(n_features) @@ -973,78 +772,30 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), V_shared[seq(s, e), , drop = FALSE] }, starts, ends) - # Initialize the difference between the - # observed values of the matrix and the - # the imputed matrix generated by the loadings - # from this point on we call this "distortion" - distortions <- .compute_optspace_distortion_list( - U_shared, S_shared, V_list, observed_list, pa_list) - res <- list( U_shared = U_shared, S_shared = S_shared, - V_list = V_list, - distortions = distortions + V_list = V_list ) return(res) } -# ----------------------------------------------------------------------------- -# Calculate reconstruction error between observed entries and the matrix -# reconstructed from current factorization parameters. -.compute_optspace_distortion_list <- function(U, S, V_list, obs_list, pa_list){ - error <- vapply(seq_len(length(V_list)), function(table_i){ - .compute_optspace_distortion( - U, - S, - V_list[[table_i]], - obs_list[[table_i]], - pa_list[[table_i]] - ) - }, FUN.VALUE = numeric(1L)) |> sum() - return(error) -} - -.compute_optspace_distortion <- function(U, S, V, obs, pa){ - recon <- U %*% S %*% t(V) - - diff <- obs - recon - diff[is.na(diff)] <- 0 - diff <- diff * pa - - error <- norm(diff, "F") / sqrt(sum(pa)) - - return(error) -} - -# ----------------------------------------------------------------------------- -# Perform one gradient descent update for a single table. -# -# Steps -# ----- -# 1. Compute gradient directions for U (shared) and V (table-specific) -# 2. Determine optimal step length via line search -# 3. Update table-specific V and proposal for shared U -# 4. Recompute table-specific singular values S -# -# Note -# ---- -# U_shared and S_shared are not modified here; this function returns -# table-specific updates, which can later be aggregated across tables. -# ----------------------------------------------------------------------------- +# Perform one gradient descent update for a single table. For each table, this +# produces proposal for U_shared and S_shared which are then later averaged. .gradient_update_joint_optspace <- function( - table_i, observed_list, pa_list, n_features, U_shared, S_shared, V_list, - rho, step.size = 1e4){ + table_i, observed_list, mask_list, U_shared, S_shared, V_list, + rho, step.size = 1e4, sign.correction = -1){ if( !(.is_an_integer(step.size) && step.size > 0) ){ stop("'step.size' must be a single positive integer.", call. = FALSE) } + if( !(.is_an_integer(sign.correction) && sign.correction %in% c(-1, 1)) ){ + stop("'sign.correction' must be either -1 or 1.", call. = FALSE) + } obs <- observed_list[[table_i]] - mask <- pa_list[[table_i]] + mask <- mask_list[[table_i]] V_i <- V_list[[table_i]] - # ----------------------------- # Compute gradient for table i - # ----------------------------- grad_res <- vegan:::.aux_gradF_t( U_shared, V_i, @@ -1057,9 +808,7 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), U_update <- grad_res[["W"]] V_update <- grad_res[["Z"]] - # ----------------------------- # Line search for optimal step - # ----------------------------- step <- vegan:::.aux_getoptT( U_shared, U_update, @@ -1073,8 +822,8 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), ) # Update table-specific matrices - U_i <- U_shared + step * U_update - V_i <- V_i + step * V_update + U_i <- U_shared - sign.correction * step * U_update + V_i <- V_i - sign.correction * step * V_update # Recompute singular values for this table S_i <- vegan:::.aux_getoptS( @@ -1093,3 +842,58 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), ) return(res) } + +# This function calculates error between original table and reconstructed table. +.calculate_optspace_cv_error <- function(x_test, S, V, ...){ + # Get mask, i.e., info on which values are NA + mask <- x_test |> is.na() + n_obs <- sum(!mask) + # For the test tables, we double center them. The idea is that CV focuses + # on latent structure reconstruction and not mean shifts. + x_test <- x_test |> .apply_double_centering() + # Treat missing entries as zero during multiplication + x_filled <- x_test + x_filled[mask] <- 0 + + # Project test data onto feature loadings + U_test <- x_filled %*% V + U_test <- sweep(U_test, 2, diag(S), "/") + + # Reconstruct test matrix from projected U and singular values + reconstruct_test <- U_test %*% S %*% t(V) + + # Keep NA structure like masked arrays + reconstruct_test[mask] <- NA + + # Compute error on observed entries + obs_error <- x_test - reconstruct_test + obs_error[is.na(obs_error)] <- 0 + + # Scale error by the number of observed entries + error <- norm(obs_error, "F") / sqrt(n_obs) + + return(error) +} + +# This function applies double centering of the data, i.e., it centers columns +# and rows. +.apply_double_centering <- function(mat, ...){ + grand_mean <- mean(mat, na.rm = TRUE) + row_means <- rowMeans(mat) + mat <- sweep(mat, 1L, row_means, "-") + col_means <- colMeans(mat) + mat <- sweep(mat, 2L, col_means, "-") + # Add overall mean so that we do not subtract the data effectively 2 times. + # The result is a matrix that has row and column means in zero. + # mat <- mat + grand_mean + + # Add centering and scaling parameters to attributes + attributes(mat) <- c(attributes(mat), list( + center = list( + row = row_means, + col = col_means, + grand = grand_mean + ) + )) + return(mat) +} From 02540234253e4ac2129a2ccbe2cf74af86557202 Mon Sep 17 00:00:00 2001 From: Tuomas Borman Date: Thu, 12 Mar 2026 15:38:44 +0200 Subject: [PATCH 09/11] up --- R/getRPCA.R | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/R/getRPCA.R b/R/getRPCA.R index af6df0e53..75a28544d 100644 --- a/R/getRPCA.R +++ b/R/getRPCA.R @@ -275,7 +275,7 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), x[test_samples, , drop = FALSE] }) # If user did not specify test set, use training set as test set - if( nrow(test_set) == 0L ){ + if( all(lengths(test_set) == 0L) ){ test_set <- train_set } @@ -313,7 +313,7 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), ncomponents <- opt_results[["raw"]][["S"]] |> ncol() # Apply pca to lower rank representation pca_results <- .calculate_pca( - opt_results[["matrix"]], ncomponents = ncomponents, ...) + opt_results[["matrix"]], ncomponents = ncomponents) # Calculate distance in PCA space distance <- pca_results[["sample_scores"]] |> dist() # Create a final results to return to user @@ -333,7 +333,7 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), ncomponents <- opt_results[["raw"]][["S"]] |> ncol() # Apply pca to lower rank representation pca_results <- .calculate_pca( - opt_results[["matrix"]], ncomponents = ncomponents, ...) + opt_results[["matrix"]], ncomponents = ncomponents) # Calculate distance in PCA space distance <- pca_results[["sample_scores"]] |> dist() # Create a final results to return to user @@ -403,9 +403,9 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), } # This function applies PCA to the data. -.calculate_pca <- function(mat, ncomponents, ...){ +.calculate_pca <- function(mat, ncomponents){ # Double center the data - mat <- .apply_double_centering(mat, ...) + mat <- .apply_double_centering(mat) # Run PCA svd_result <- mat |> svd() @@ -415,7 +415,7 @@ setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), # We multiply U by singular values so that the sample coordinates reflect # actual variance magnitude rather than just orthonormal directions. - u <- u %*% diag(s) + # u <- u %*% diag(s) # Subset. There might be more components than requested. u <- u[ , seq_len(ncomponents), drop = FALSE] From 391f12bedf8a23a52f44e86759687cccf39c75ef Mon Sep 17 00:00:00 2001 From: Tuomas Borman Date: Thu, 12 Mar 2026 20:52:55 +0200 Subject: [PATCH 10/11] up --- NAMESPACE | 12 - R/AllGenerics.R | 30 - R/getJointRPCA.R | 8 +- R/getRPCA.R | 899 ----------------------------- R/utils.R | 188 +----- data/ibdmdb.rda | Bin 315292 -> 0 bytes inst/scripts/prepare_ibdmdb_demo.R | 31 +- man/getRPCA.Rd | 151 ----- 8 files changed, 21 insertions(+), 1298 deletions(-) delete mode 100644 R/getRPCA.R delete mode 100644 data/ibdmdb.rda delete mode 100644 man/getRPCA.Rd diff --git a/NAMESPACE b/NAMESPACE index 1c71f3154..d28a53b3f 100644 --- a/NAMESPACE +++ b/NAMESPACE @@ -13,7 +13,6 @@ export(addDissimilarity) export(addDivergence) export(addDominant) export(addHierarchyTree) -export(addJointRPCA) export(addLDA) export(addMDS) export(addMediation) @@ -25,7 +24,6 @@ export(addPerSampleDominantTaxa) export(addPrevalence) export(addPrevalentAbundance) export(addRDA) -export(addRPCA) export(addTaxonomyTree) export(agglomerateByModule) export(agglomerateByPrevalence) @@ -48,9 +46,7 @@ export(convertFromBIOM) export(convertFromDADA2) export(convertFromPhyloseq) export(convertToBIOM) -export(convertToMAE) export(convertToPhyloseq) -export(convertToTreeSE) export(countDominantFeatures) export(countDominantTaxa) export(estimateDivergence) @@ -89,7 +85,6 @@ export(getPrevalentAbundance) export(getPrevalentFeatures) export(getPrevalentTaxa) export(getRDA) -export(getRPCA) export(getRare) export(getRareFeatures) export(getRareTaxa) @@ -188,7 +183,6 @@ exportMethods(addDissimilarity) exportMethods(addDivergence) exportMethods(addDominant) exportMethods(addHierarchyTree) -exportMethods(addJointRPCA) exportMethods(addLDA) exportMethods(addMDS) exportMethods(addMediation) @@ -200,7 +194,6 @@ exportMethods(addPerSampleDominantTaxa) exportMethods(addPrevalence) exportMethods(addPrevalentAbundance) exportMethods(addRDA) -exportMethods(addRPCA) exportMethods(addTaxonomyTree) exportMethods(agglomerateByModule) exportMethods(agglomerateByPrevalence) @@ -216,9 +209,7 @@ exportMethods(calculateUnifrac) exportMethods(checkTaxonomy) exportMethods(cluster) exportMethods(convertToBIOM) -exportMethods(convertToMAE) exportMethods(convertToPhyloseq) -exportMethods(convertToTreeSE) exportMethods(countDominantFeatures) exportMethods(countDominantTaxa) exportMethods(estimateDivergence) @@ -244,7 +235,6 @@ exportMethods(getDominant) exportMethods(getExperimentCrossAssociation) exportMethods(getExperimentCrossCorrelation) exportMethods(getHierarchyTree) -exportMethods(getJointRPCA) exportMethods(getLDA) exportMethods(getLowAbundant) exportMethods(getMDS) @@ -259,7 +249,6 @@ exportMethods(getPrevalentAbundance) exportMethods(getPrevalentFeatures) exportMethods(getPrevalentTaxa) exportMethods(getRDA) -exportMethods(getRPCA) exportMethods(getRare) exportMethods(getRareFeatures) exportMethods(getRareTaxa) @@ -369,7 +358,6 @@ importFrom(MatrixGenerics,rowSums2) importFrom(MultiAssayExperiment,ExperimentList) importFrom(MultiAssayExperiment,MultiAssayExperiment) importFrom(MultiAssayExperiment,experiments) -importFrom(MultiAssayExperiment,intersectColumns) importFrom(MultiAssayExperiment,sampleMap) importFrom(Rcpp,evalCpp) importFrom(Rcpp,sourceCpp) diff --git a/R/AllGenerics.R b/R/AllGenerics.R index 9e699108d..5a12bb524 100644 --- a/R/AllGenerics.R +++ b/R/AllGenerics.R @@ -410,33 +410,3 @@ setGeneric("addMDS", signature = "x", function(x, ...) #' @export setGeneric("getReducedDimAttribute", signature = "x", function(x, ...) standardGeneric("getReducedDimAttribute")) - -#' @rdname getRPCA -#' @export -setGeneric("getRPCA", signature = "x", function(x, ...) - standardGeneric("getRPCA")) - -#' @rdname getRPCA -#' @export -setGeneric("addRPCA", signature = "x", function(x, ...) - standardGeneric("addRPCA")) - -#' @rdname getRPCA -#' @export -setGeneric("getJointRPCA", signature = "x", function(x, ...) - standardGeneric("getJointRPCA")) - -#' @rdname getRPCA -#' @export -setGeneric("addJointRPCA", signature = "x", function(x, ...) - standardGeneric("addJointRPCA")) - -#' @rdname utilization_functions -#' @export -setGeneric("convertToMAE", signature = "x", function(x, ...) - standardGeneric("convertToMAE")) - -#' @rdname utilization_functions -#' @export -setGeneric("convertToTreeSE", signature = "x", function(x, ...) - standardGeneric("convertToTreeSE")) diff --git a/R/getJointRPCA.R b/R/getJointRPCA.R index 615cc80b9..f8d8b6f55 100644 --- a/R/getJointRPCA.R +++ b/R/getJointRPCA.R @@ -46,7 +46,7 @@ #' @export NULL -.getJointRPCA <- function(x, +getJointRPCA <- function(x, experiments = NULL, altexp = NULL, name = "JointRPCA", @@ -349,8 +349,8 @@ jointRPCAuniversal <- function(x, experiments = NULL, coln <- colnames(mat) if (transform == "rclr") { - # mat[!is.finite(mat)] <- 0 - # mat[mat < 0] <- 0 + mat[!is.finite(mat)] <- 0 + mat[mat < 0] <- 0 out <- vegan::decostand(mat, method = "rclr", MARGIN = 2) dimnames(out) <- list(rown, coln) out @@ -562,7 +562,7 @@ jointRPCAuniversal <- function(x, experiments = NULL, cv.dist$iteration <- seq_len(nrow(cv.dist)) rownames(cv.dist) <- seq_len(nrow(cv.dist)) - return(list(ord_res = ord_res, dist = dist.res, cv_stats = cv.dist, opt.result = opt.result)) + return(list(ord_res = ord_res, dist = dist.res, cv_stats = cv.dist)) } #' Apply Projection of New Compositional Tables to Existing Ordination diff --git a/R/getRPCA.R b/R/getRPCA.R deleted file mode 100644 index 75a28544d..000000000 --- a/R/getRPCA.R +++ /dev/null @@ -1,899 +0,0 @@ -#' @name -#' getRPCA -#' -#' @title -#' Run (joint) robust principal component analysis (RPCA) -#' -#' @description -#' These functions implement robust principal component analysis (RPCA) -#' for single tables and joint RPCA for multiple tables. -#' \code{*RPCA} functions run RPCA for single table. \code{*JointRPCA} runs the -#' analysis jointly for multiple tables. \code{get*} functions return the -#' results of the analysis while \code{add*} adds them to the input object. -#' -#' @details -#' These functions perform robust principal component analysis (RPCA) using a -#' low-rank matrix approximation followed by principal component analysis. -#' Missing values are handled using matrix completion based on the OptSpace -#' algorithm. -#' -#' \strong{Single-table RPCA} -#' -#' For a single assay, the workflow is: -#' \enumerate{ -#' \item Extract the selected assay matrix -#' \item Estimate a low-rank approximation of the matrix using the OptSpace -#' algorithm, which reconstructs missing values and reduces noise. -#' \item Apply double centering (row and column centering). -#' \item Apply PCA (via singular value decomposition) to the centered matrix. -#' \item Return the sample coordinates in PCA space together with additional -#' information such as loadings, explained variance, and pairwise distances. -#' } -#' -#' \strong{Joint RPCA} -#' -#' When multiple assays are provided, joint RPCA estimates a shared low-rank -#' representation across all tables. Each table may contain different features, -#' but they must share the same samples. -#' -#' The workflow is: -#' \enumerate{ -#' \item Extract the selected experiments and assays. -#' \item Estimate a joint low-rank representation using a joint OptSpace -#' algorithm that learns shared sample factors while allowing -#' table-specific feature loadings. -#' \item Apply double centering (row and column centering). -#' \item Perform PCA on the centered matrix. to obtain the final -#' sample coordinates. -#' \item Return the sample coordinates in PCA space together with additional -#' information such as loadings, explained variance, and pairwise distances. -#' } -#' -#' To assess generalization, the joint RPCA procedure optionally splits the -#' samples into training and test sets. The low-rank model is learned using the -#' training data and the test samples are projected into the resulting PCA -#' space. Reconstruction error for the test set is returned as a measure of -#' model fit. -#' -#' The returned object contains the PCA sample scores as the main result, -#' with additional information (e.g., rotation matrix, explained variance, -#' reconstructed matrix, and reconstruction error) stored in attributes. -#' -#' -#' @return -#' \code{matrix}, \code{TreeSummarizedExperiment} or \code{MultiAssayExperiment} -#' object. -#' -#' @inheritParams addAlpha -#' -#' @param assay.type \code{Character scalar}. Specifies the name of assay -#' used in calculation. (Default: \code{"counts"}) -#' -#' @param experiments \code{Character vector} or \code{integer scalar}. Names -#' or indices of experiments selected from \code{x}. -#' -#' @param assay.types \code{Character vector}. Names assays selected from -#' \code{experiments}. -#' -#'@param name \code{Character scalar}. Name of results stored in \code{x}. -#'(Default: \code{"RPCA"} or \code{"JointRPCA"} depending on the method) -#' -#' @param ... additional arguments: -#' \itemize{ -#' \item \code{ncomponents}:\code{Integer scalar}. The number of components -#' to estimate. (Default: \code{3}) -#' \item \code{max.iterations}:\code{Integer scalar}. The number of iterations -#' run in OptSpace algorithm. (Default: \code{3}) -#' \item \code{tolerance}:\code{Numeric scalar}. Accepted error between -#' lower rank representation obtained by OptSpace algorithm and original -#' table. (Default: \code{3}) -#' } -#' -#' @examples -#' data("ibdmdb") -#' mae <- ibdmdb -#' -#' # Apply data transformations -#' mae[[1]] <- transformAssay(mae[[1]], assay.type = "mgx", method = "rclr") -#' mae[[2]] <- transformAssay(mae[[2]], assay.type = "mtx", method = "rclr") -#' -#' # Run joint-RPCA -#' res <- getJointRPCA( -#' mae, -#' experiments = c(1, 2), -#' assay.types = c("rclr", "rclr") -#' ) -#' -#' # Run RPCA for single experiment -#' res <- getRPCA(mae[[1]], assay.type = "rclr") -#' -#' @seealso -#' \code{\link[scater::runPCA]{runPCA}} -#' -#' @references -#' -#' Martino, C. and Shenhav, L. et al. (2020) -#' Context-aware dimensionality reduction deconvolutes gut microbial community -#' dynamics. -#' _Nat. Biotechnol._ doi:10.1038/s41587-020-0660-7 -#' -NULL - -#' @rdname getRPCA -#' @export -setMethod("getRPCA", signature = c(x = "SingleCellExperiment"), - function(x, ...){ - x <- .check_and_get_altExp(x, ...) - res <- callNextMethod(x, ...) - return(res) - } -) - -#' @rdname getRPCA -#' @export -setMethod("getRPCA", signature = c(x = "SummarizedExperiment"), - function(x, assay.type = "counts", ...){ - .check_assay_present(assay.type, x) - mat <- assay(x, assay.type) |> t() - res <- .calculate_rpca(mat, ...) - return(res) - } -) - -#' @rdname getRPCA -#' @export -setMethod("addRPCA", signature = c(x = "SummarizedExperiment"), - function(x, name = "RPCA", ...){ - if( !.is_a_string(name) ){ - stop("'name' must be a single character value.", call. = FALSE) - } - # Hiddenly support altExp - x <- .check_and_get_altExp(x, ...) - # Calculate indices - args <- c(list(x = x), list(...)) - args <- args[ !names(args) %in% c("altexp") ] - res <- do.call(getRPCA, args) - # Add object to reducedDim - x <- .add_object_to_reduceddim(x, res, name = name, ...) - return(x) - } -) - -#' @rdname getRPCA - -#' @export -setMethod("getJointRPCA", signature = c(x = "MultiAssayExperiment"), - function(x, experiments, assay.types, ...){ - if( !(length(experiments) == length(assay.types) && - length(experiments) > 1L) ){ - stop("The lengths of 'experiments' and 'assay.types' must match ", - "and there must be multiple experiments selected.", - call. = FALSE) - } - mat_list <- .prepare_mae_for_joint_rpca(x, experiments, assay.types) - res <- .run_joint_rpca_analysis(mat_list, ...) - return(res) - } -) - -#' @rdname getRPCA -#' @export -setMethod("getJointRPCA", signature = c(x = "SingleCellExperiment"), - function(x, experiments, assay.types, ...){ - if( !(length(experiments) == length(assay.types) && - length(experiments) > 1L) ){ - stop("The lengths of 'experiments' and 'assay.types' must match ", - "and there must be multiple experiments selected.", - call. = FALSE) - } - mat_list <- .prepare_tse_for_joint_rpca(x, experiments, assay.types) - res <- .run_joint_rpca_analysis(mat_list, ...) - return(res) - } -) - -#' @rdname getRPCA -#' @export -setMethod("addJointRPCA", signature = c(x = "SingleCellExperiment"), - function(x, name = "JointRPCA", ...){ - if( !.is_a_string(name) ){ - stop("'name' must be a single character value.", call. = FALSE) - } - res <- getJointRPCA(x, ...) - x <- .add_object_to_reduceddim(x, res, name = name, ...) - return(x) - } -) - -#' @rdname getRPCA -#' @export -setMethod("addJointRPCA", signature = c(x = "MultiAssayExperiment"), - function(x, name = "JointRPCA", ...){ - if( !.is_a_string(name) ){ - stop("'name' must be a single character value.", call. = FALSE) - } - res <- getJointRPCA(x, ...) - x <- .add_values_to_mae_metadata(x, res, name = name, ...) - return(x) - } -) -########################## - -# This function retrieves specific tables from MAE -#' @importFrom MultiAssayExperiment intersectColumns -.prepare_mae_for_joint_rpca <- function(x, experiments, assay.types, ...){ - # Select experiments from MAE - x <- .select_experiments(x, experiments) - # Select samples that are shared between experiments - x <- intersectColumns(x) - # Select alternative experiments - x <- .select_altexps(x, ...) - # Select assays of each experiment - x <- .select_assays_from_mae(x, assay.types) - # Get tables as a list - mat_list <- MultiAssayExperiment::assays(x) - # Change orientation so that samples are in rows - mat_list <- lapply(mat_list, t) - return(mat_list) -} - -# This function retrieves specific tables from TreeSE -.prepare_tse_for_joint_rpca <- function(x, experiments, assay.types){ - # Select experiments from TreeSE - tse_list <- .select_experiments_from_tse(x, experiments) - # Select assays of each experiment - tse_list <- .select_assays_from_tse_list(tse_list, assay.types) - # Get tables as a list - mat_list <- lapply(tse_list, assay) - # Change orientation so that samples are in rows - mat_list <- lapply(mat_list, t) - return(mat_list) -} - -# This function calculates Joint-RPCA for multiple tables. It runs the whole -# analysis from test/train set split to projecting the results to test set. -.run_joint_rpca_analysis <- function(mat_list, test.set = NULL, ...){ - if( !(is.null(test.set) || is.character(test.set)) ){ - stop(".") - } - # Determine train/test split. User can define test set samples with vector - # or then we can select representative samples based on RPCA of first table. - all_samples <- mat_list[[1L]] |> rownames() - if( !is.null(test.set) ){ - test_samples <- which( all_samples %in% test.set ) - } else{ - test_samples <- .determine_test_set_for_rpca(mat_list[[1L]], ...) - } - all_index <- all_samples |> length() |> seq_len() - train_samples <- all_index[ !all_index %in% test_samples ] - - # Split tables to train and test sets - train_set <- lapply(mat_list, function(x){ - x[train_samples, , drop = FALSE] - }) - test_set <- lapply(mat_list, function(x){ - x[test_samples, , drop = FALSE] - }) - # If user did not specify test set, use training set as test set - if( all(lengths(test_set) == 0L) ){ - test_set <- train_set - } - - # Calculate RPCA - res <- .calculate_joint_rpca(train_set, test_set, ...) - # Project test samples to PCA space determined by train set - test_mat <- do.call(cbind, test_set) - projected <- .project_test_set_to_rpca(res, test_mat) - # Add test samples to pca results - attr_list <- attributes(res) - res <- rbind(res, projected) - # Sort back to original order - res <- res[ - order(c(train_samples, test_samples)), , drop = FALSE] - # Add additional info back - attr_list <- c(attributes(res), attr_list) - attr_list <- attr_list[ !duplicated(names(attr_list)) ] - attributes(res) <- attr_list - - # Calculate error between low rank and original test set - num_features <- vapply(mat_list, ncol, numeric(1L)) - reconstruct_error <- .calculate_reconstruct_error( - res, test_set, num_features) - attributes(res)[["reconstruct_error"]] <- reconstruct_error - - return(res) -} - -# This function runs RPCA to single table -.calculate_rpca <- function(mat, ncomponents = 3L, ...){ - # Get lower rank representation of the data - opt_results <- .get_lower_rank_mat(mat, ncomponents = ncomponents, ...) - # The result might have lower number of columns if they were not able to be - # estimated. - ncomponents <- opt_results[["raw"]][["S"]] |> ncol() - # Apply pca to lower rank representation - pca_results <- .calculate_pca( - opt_results[["matrix"]], ncomponents = ncomponents) - # Calculate distance in PCA space - distance <- pca_results[["sample_scores"]] |> dist() - # Create a final results to return to user - res <- .construct_rpca_result(pca_results, opt_results, distance) - return(res) -} - -# This function runs Joint-RPCA. The only difference to .calculate_rpca is that -# the lower dimension matrix is estimated by optimizing feature loadings -# separately (sample loadings and singular values are estimated jointly). -.calculate_joint_rpca <- function(mat_list, test_set, ncomponents = 3L, ...){ - # Get lower rank representation of the data - opt_results <- .get_lower_rank_joint_mat( - mat_list, test_set, ncomponents = ncomponents, ...) - # The result might have lower number of columns if they were not able to be - # estimated. - ncomponents <- opt_results[["raw"]][["S"]] |> ncol() - # Apply pca to lower rank representation - pca_results <- .calculate_pca( - opt_results[["matrix"]], ncomponents = ncomponents) - # Calculate distance in PCA space - distance <- pca_results[["sample_scores"]] |> dist() - # Create a final results to return to user - pca_result <- .construct_rpca_result(pca_results, opt_results, distance) - return(pca_result) -} - -# This function constructs a lower rank representation from the data. The idea -# is to extract the essential from the data and to remove noise. -#' @importFrom vegan optspace -.get_lower_rank_mat <- function( - mat, - ncomponents = pmin(3L, nrow(mat), ncol(mat)), - max.iterations = 5L, - tolerance = 1e-5, - ...){ - # Create lower rank representation - opt_result <- optspace( - x = mat, - ropt = ncomponents, - niter = max.iterations, - tol = tolerance, - verbose = FALSE - ) - - # Reconstruct the matrix - X_hat <- opt_result[["X"]] %*% opt_result[["S"]] %*% t(opt_result[["Y"]]) - # Add old feature and sample names as they are dropped off - dimnames(X_hat) <- dimnames(mat) - - # Create a result list - res <- list( - matrix = X_hat, - raw = opt_result - ) - - return(res) -} - -# Construct lower rank representation from a list of matrices. -.get_lower_rank_joint_mat <- function( - mat_list, mat_list_test, - ncomponents = pmin(3L, nrow(mat_list[[1L]]), ncol(mat_list[[1L]])), - max.iterations = 5L, - ...){ - # Create lower rank representation - opt_result <- .joint_optspace( - x = mat_list, - x_test = mat_list_test, - ropt = ncomponents, - niter = max.iterations - ) - - # Reconstruct the matrix - X_hat <- opt_result[["X"]] %*% opt_result[["S"]] %*% t(opt_result[["Y"]]) - # Add old feature and sample names as they are dropped off - nams <- do.call(cbind, mat_list) |> dimnames() - dimnames(X_hat) <- nams - - # Create a result list - res <- list( - matrix = X_hat, - raw = opt_result - ) - - return(res) -} - -# This function applies PCA to the data. -.calculate_pca <- function(mat, ncomponents){ - # Double center the data - mat <- .apply_double_centering(mat) - - # Run PCA - svd_result <- mat |> svd() - u <- svd_result[["u"]] - s <- svd_result[["d"]] - v <- svd_result[["v"]] - - # We multiply U by singular values so that the sample coordinates reflect - # actual variance magnitude rather than just orthonormal directions. - # u <- u %*% diag(s) - - # Subset. There might be more components than requested. - u <- u[ , seq_len(ncomponents), drop = FALSE] - s <- s[ seq_len(ncomponents) ] - v <- v[ , seq_len(ncomponents), drop = FALSE] - - # Adjust dimnames - names(s) <- paste0("PC", s |> length() |> seq_len()) - dimnames(u) <- list(rownames(mat), names(s)) - dimnames(v) <- list(colnames(mat), names(s)) - - # Create a result list - pca_results <- list( - sample_scores = u, - varExplained = s, - rotation = v, - center = attributes(mat)[["center"]] - ) - - return(pca_results) -} - -# This function constructs a final result to user. It does not calculate, but -# re-structures the results to returned format. -.construct_rpca_result <- function(pca_results, opt_results, distance){ - # We return the PCA sample scores as main results - mat <- pca_results[["sample_scores"]] - attr_list <- pca_results[ c("varExplained", "rotation", "center", "scale") ] - - # Calculate the explained variance in percentages - percent_var <- pca_results[["varExplained"]]^2 / - sum(pca_results[["varExplained"]]^2) * 100 - attr_list[["percentVar"]] <- percent_var - - # Add the lower rank representation and distance to result list - attr_list[["lower_dim"]] <- opt_results[["matrix"]] - attr_list <- c(attr_list, opt_results[["raw"]]) - attr_list[["distance"]] <- distance - - # Add additional results to main result matrix - attr_list <- c(attributes(mat), attr_list) - attributes(mat) <- attr_list - - return(mat) -} - -# This function selects a representative set of samples to test set. This is -# done by applying RPCA for the first table and selecting samples from PC1 with -# a highest variance. -.determine_test_set_for_rpca <- function( - mat, test.ratio = 0.2, ...){ - # Select number of samples - test_n <- ceiling(test.ratio * nrow(mat)) - test_samples <- c() - if( test_n > 0L ){ - # Calculate RPCA - pca_result <- .calculate_rpca(mat, ...) - # Select N samples so that they span over the PC1 axis. Idea is that - # these samples should represent the dataset the best as there are - # maximally different samples. - first_component <- pca_result[, 1] |> sort() - test_samples <- seq(1, length(first_component), length.out = test_n) |> - round() - test_samples <- names(first_component)[ test_samples ] - test_samples <- match(test_samples, rownames(pca_result)) - } - return(test_samples) -} - -# This function projects test set samples to PCA space that were obtained with -# train set. -.project_test_set_to_rpca <- function(pca_result, mat){ - # Extract PCA components - feature_scores <- attributes(pca_result)[["rotation"]] - - center <- attributes(pca_result)[["center"]] - # Row centering (new samples) - mat <- sweep(mat, 1L, rowMeans(mat), "-") - # Column centering (training means) - mat <- sweep(mat, 2L, center[["col"]], "-") - # Add grand mean to avoid subtracting the mean twice (training means) - # mat <- mat + center[["grand"]] - - # Project into PCA space - projected <- mat %*% feature_scores - - return(projected) -} - -# This function calculates error between raw test set values and their -# lower rank representation. The lower rank representation is calculated based -# on parameters learned from train set. The idea is to assess, how well the -# lower rank representation learns the generic, generalizable patterns from the -# data. -.calculate_reconstruct_error <- function(res, test_set, num_features){ - # Get learned parameters - u_shared <- attributes(res)[["X"]] - s_shared <- attributes(res)[["S"]] - y_shared <- attributes(res)[["Y"]] - - # Split feature loadings by table - ends <- cumsum(num_features) - starts <- c(1, head(ends, -1) + 1) - y_individual <- mapply(function(s, e) { - y_shared[s:e, ] - }, starts, ends) - - # Calculate error separately for each table - errors_per_set <- vapply(seq_len(length(test_set)), function(i){ - # Calculate lower rank representation - test_mat <- test_set[[i]] - u_test <- test_mat %*% y_individual[[i]] - u_test <- sweep(u_test, 2, diag(s_shared), "/") - recon_test <- u_test %*% s_shared %*% t(y_individual[[i]]) - # Calculate error between actual values and lower rank representation - error <- test_mat - recon_test - error[is.na(error)] <- 0 - error <- norm(error, "F") / sqrt(sum(!is.na(test_mat))) - return(error) - }, numeric(1L)) - names(errors_per_set) <- names(num_features) - - return(errors_per_set) -} - -# ----------------------------------------------------------------------------- -# .joint_optspace -# -# Run the *joint OptSpace* matrix completion algorithm on multiple tables that -# share the same rows (samples) but may contain different feature sets. -# -# Goal -# ---- -# Estimate a shared low-rank representation across several matrices with -# missing values. Each matrix shares the same sample space (rows) but has -# its own features (columns). The algorithm learns: -# -# X (U_shared) : shared sample scores -# S (S_shared) : singular values (component scaling) -# Y (V_individual) : feature loadings for each matrix (table-specific) -# -# Model approximation: -# -# M_i ≈ U_shared %*% S_shared %*% t(V_i) -# -# where M_i is table i and V_i are feature loadings specific to that table. -# -# References used for implementation guidance: -# - gemelli implementation: https://github.com/biocore/gemelli/blob/00e3993f7358006d99a481ad281ee5801c6e159e/gemelli/optspace.py#L200 -# - vegan::optspace: https://github.com/vegandevs/vegan/blob/5f992e14f1d644d1734195a30042f18028d090b1/R/optspace.R#L12 -# -# Returns -# ------- -# list( -# X = sample scores (U_shared) -# S = singular value matrix -# Y = stacked feature loadings -# cv_error = cross-validation error -# ) -# ----------------------------------------------------------------------------- -# -.joint_optspace <- function(x, x_test = x, ropt = 3, niter = 5){ - # Validate input - if( !(is.list(x) && all(vapply( - x, function(mat) is.matrix(mat) || is.data.frame(mat), - logical(1L))) ) ){ - stop("'x' must be a list of matrices.", call. = FALSE) - } - if( vapply(x, nrow, integer(1L)) |> unique() |> length() != 1L ){ - stop("All tables must have equal number of samples (rows).", - call. = FALSE) - } - if( do.call(cbind, x) |> is.infinite() |> any() ){ - stop("Infinite values are not allowed.", call. = FALSE) - } - if( !.is_an_integer(niter) ){ - stop("'niter' must be a single integer value.", call. = FALSE) - } - if( !.is_an_integer(ropt) ){ - stop("'ropt' must be a single integer value.", call. = FALSE) - } - # - # Input tables can be matrices also, so make sure that they are now - # matrices. - x <- lapply(x, as.matrix) - x_test <- lapply(x_test, as.matrix) - # Number of input tables - n_tables <- x |> length() - # Number of samples (rows). Guaranteed equal across tables. - n_samples <- x[[1]] |> nrow() - # Number of features per table - n_features <- vapply(x, ncol, integer(1L)) - # Total number of features after stacking tables - total_n_features <- n_features |> sum() - # Smallest feature count among tables - # Used for validating maximum rank. - min_feat <- n_features |> min() - # ropt cannot exceed number of samples or smallest feature dimension - if( (ropt < 1) || (ropt > min_feat) || (ropt > n_samples) ){ - stop("'ropt' must be integer in [1, ", - min(n_samples, min_feat), - "]", call. = FALSE) - } - - # Prepare tables for optspace. In first table convert all NA values to 0. - observed_list <- lapply(x, function(mat){ - mat[ is.na(mat) ] <- 0 - return(mat) - }) - # The second table shows which cells included a value (were not NA). - mask_list <- lapply(x, function(mat){ - mask <- !is.na(mat) - storage.mode(mask) <- "integer" - return(mask) - }) - - # Stack all tables column-wise into a single matrix. We will use these - # tables in initialization and calculating - observed_stacked <- do.call(cbind, observed_list) - mask_stacked <- do.call(cbind, mask_list) - - # eps is used to rescale the observed matrix to account for missing entries. - total_non_zeroes <- mask_stacked |> sum() - eps <- total_non_zeroes / sqrt(total_n_features * n_samples) - # rho is gradient scaling factor. Helps stabilize gradient descent when - # matrices are sparse. - rho <- eps * n_samples - - # When many entries are missing, the magnitude of observed entries tends - # to underestimate the magnitude of the full matrix. We compensate - # for this by rescaling the observed matrix before optimization. - # - # The scale factor is reversed at the end of the algorithm. - rescale_param <- sum(mask_stacked) * ropt - rescale_param <- sqrt(rescale_param / (norm(observed_stacked, "F")^2)) - observed_stacked <- rescale_param * observed_stacked - - # We make initial guess for U_shared, S_shared and V. SVD with stacked data - # gives sensible starting point for gradient descent. - init_res <- .initialize_joint_optspace( - observed_stacked, observed_list, mask_stacked, mask_list, ropt, eps, - n_samples, n_features) - U_shared <- init_res[["U_shared"]] - S_shared <- init_res[["S_shared"]] - V_list <- init_res[["V_list"]] - - # Now we start iteratively refine U_shared, S_shared and V - cv_errors <- data.frame(mean = numeric(0L), sd = numeric(0L)) - for( i in seq_len(niter) ){ - sample_loadings <- vector("list", n_tables) - cv_iter <- c() - - # Iterate over tables - for( table_i in seq_len(n_tables) ){ - # Perform gradient update for current table - res <- .gradient_update_joint_optspace( - table_i, observed_list, mask_list, U_shared, - S_shared, V_list, rho) - # Store table-specific updates - # Proposal for shared U - sample_loadings[[table_i]] <- res[["U_i"]] - # Table specific, updated V - V_list[[table_i]] <- res[["V_i"]] - - # Calculate cross-validation error for test set - cv_error <- .calculate_optspace_cv_error( - x_test[[table_i]], - V = res[["V_i"]], - S = res[["S_i"]] - ) - cv_iter <- c(cv_iter, cv_error) - } - - # Combine CV error. We will create a table of errors where each row is - # single iteration. - cv_iter <- data.frame(mean = mean(cv_iter), sd = sd(cv_iter)) - cv_errors <- rbind(cv_errors, cv_iter) - - # Update the shared sample factors (U_shared) - # - Each table proposes its own update of U (sample loadings) - # - Take the average across all tables to get a consensus - U_shared <- Reduce("+", sample_loadings) / n_tables - - # Update the shared singular values (S_shared) - # - First compute the average covariance of the updated U's - # - Perform SVD on X_U to extract the principal singular values - # - Normalize by Frobenius norm - X_U <- Reduce( - "+", lapply(sample_loadings, function(u) u %*% t(u))) / n_tables - svd_res <- svd(X_U) - S_shared <- svd_res[["d"]][seq_len(ropt)] |> diag() - S_shared <- S_shared / norm(S_shared, "F") - - # Align table-specific loadings with updated S_shared for consistent - # reconstruction - V_list <- lapply(V_list, function(V){ - t(S_shared %*% t(V)) - }) - } - - # Reverse the earlier rescaling so singular values match the scale - # of the original input data. - S_shared = S_shared / rescale_param - - # Ensure components are ordered by decreasing singular value. - index_order <- order(diag(S_shared), decreasing = TRUE) - U_shared <- U_shared[, index_order, drop = FALSE] - S_shared <- S_shared[index_order, index_order, drop = FALSE] - # Combine feature loadings into one matrix - V_stacked <- do.call(rbind, V_list) - V_stacked <- V_stacked[, index_order, drop = FALSE] - - # Return U, S, and V with CV errors - res <- list( - X = U_shared, - S = S_shared, - Y = V_stacked, - cv_error = cv_errors - ) - return(res) -} - -# Initialize U, S and V by doing SVD with stacked data. -.initialize_joint_optspace <- function( - observed_stacked, observed_list, mask_stacked, mask_list, ropt, eps, - n_samples, n_features){ - # Run SVD. Our initial first guess are the loadings generated - # by the traditional SVD. - svd_res <- svd(observed_stacked) - U_shared <- svd_res[["u"]][, seq_len(ropt), drop = FALSE] - U_shared <- U_shared[ - , U_shared |> ncol() |> seq_len() |> rev(), drop = FALSE] - S_shared <- svd_res[["d"]][ seq_len(ropt) ] |> rev() |> diag() - V_shared <- svd_res[["v"]][, seq_len(ropt), drop = FALSE] - V_shared <- V_shared[ - , V_shared |> ncol() |> seq_len() |> rev(), drop = FALSE] - - # The shape and number of non-zero values - # can set the input parameters for the gradient - # decent. - U_shared <- U_shared * sqrt(n_samples) - V_shared <- V_shared * sqrt(sum(n_features)) - S_shared <- S_shared / eps - - # Generate the new singular values from - # the initialization of U and V - S_shared <- vegan:::.aux_getoptS( - U_shared, V_shared, observed_stacked, mask_stacked) - - # Split feature loadings by table - ends <- cumsum(n_features) - starts <- c(1, head(ends, -1) + 1) - V_list <- mapply(function(s, e) { - V_shared[seq(s, e), , drop = FALSE] - }, starts, ends) - - res <- list( - U_shared = U_shared, - S_shared = S_shared, - V_list = V_list - ) - return(res) -} - -# Perform one gradient descent update for a single table. For each table, this -# produces proposal for U_shared and S_shared which are then later averaged. -.gradient_update_joint_optspace <- function( - table_i, observed_list, mask_list, U_shared, S_shared, V_list, - rho, step.size = 1e4, sign.correction = -1){ - if( !(.is_an_integer(step.size) && step.size > 0) ){ - stop("'step.size' must be a single positive integer.", call. = FALSE) - } - if( !(.is_an_integer(sign.correction) && sign.correction %in% c(-1, 1)) ){ - stop("'sign.correction' must be either -1 or 1.", call. = FALSE) - } - obs <- observed_list[[table_i]] - mask <- mask_list[[table_i]] - V_i <- V_list[[table_i]] - - # Compute gradient for table i - grad_res <- vegan:::.aux_gradF_t( - U_shared, - V_i, - S_shared, - obs, - mask, - step.size, - rho - ) - U_update <- grad_res[["W"]] - V_update <- grad_res[["Z"]] - - # Line search for optimal step - step <- vegan:::.aux_getoptT( - U_shared, - U_update, - V_i, - V_update, - S_shared, - obs, - mask, - step.size, - rho - ) - - # Update table-specific matrices - U_i <- U_shared - sign.correction * step * U_update - V_i <- V_i - sign.correction * step * V_update - - # Recompute singular values for this table - S_i <- vegan:::.aux_getoptS( - U_shared, - V_i, - obs, - mask - ) - - # Return updated parameters - res <- list( - U_i = U_i, - S_i = S_i, - V_i = V_i - - ) - return(res) -} - -# This function calculates error between original table and reconstructed table. -.calculate_optspace_cv_error <- function(x_test, S, V, ...){ - # Get mask, i.e., info on which values are NA - mask <- x_test |> is.na() - n_obs <- sum(!mask) - # For the test tables, we double center them. The idea is that CV focuses - # on latent structure reconstruction and not mean shifts. - x_test <- x_test |> .apply_double_centering() - # Treat missing entries as zero during multiplication - x_filled <- x_test - x_filled[mask] <- 0 - - # Project test data onto feature loadings - U_test <- x_filled %*% V - U_test <- sweep(U_test, 2, diag(S), "/") - - # Reconstruct test matrix from projected U and singular values - reconstruct_test <- U_test %*% S %*% t(V) - - # Keep NA structure like masked arrays - reconstruct_test[mask] <- NA - - # Compute error on observed entries - obs_error <- x_test - reconstruct_test - obs_error[is.na(obs_error)] <- 0 - - # Scale error by the number of observed entries - error <- norm(obs_error, "F") / sqrt(n_obs) - - return(error) -} - -# This function applies double centering of the data, i.e., it centers columns -# and rows. -.apply_double_centering <- function(mat, ...){ - grand_mean <- mean(mat, na.rm = TRUE) - row_means <- rowMeans(mat) - mat <- sweep(mat, 1L, row_means, "-") - col_means <- colMeans(mat) - mat <- sweep(mat, 2L, col_means, "-") - # Add overall mean so that we do not subtract the data effectively 2 times. - # The result is a matrix that has row and column means in zero. - # mat <- mat + grand_mean - - # Add centering and scaling parameters to attributes - attributes(mat) <- c(attributes(mat), list( - center = list( - row = row_means, - col = col_means, - grand = grand_mean - ) - )) - return(mat) -} diff --git a/R/utils.R b/R/utils.R index 2eb991eae..51ced6acf 100644 --- a/R/utils.R +++ b/R/utils.R @@ -350,35 +350,6 @@ return(x) } -.add_values_to_mae_metadata <- function( - x, names, values, metadata.name = "name", ...){ - # - if( !.is_a_string(metadata.name) ){ - stop("'metadata.name' must be a string.", call. = FALSE) - } - # - # Create a list and name elements - add_metadata <- list(values) - names(add_metadata) <- names - # Get old metadata - old_metadata <- metadata(x) - # Check if names match with elements that are already present - f <- names(old_metadata) %in% names(add_metadata) - if( any(f) ){ - warning( - "The following values are already present in `metadata` and will ", - "be overwritten: '", - paste(names(old_metadata)[f], collapse = "', '"), - "'. Consider using the '", metadata.name, - "' argument to specify alternative ", "names.", call. = FALSE) - } - # keep only unique values - add_metadata <- c( old_metadata[!f], add_metadata ) - # Add metadata to altExp or directly to x - metadata(x) <- add_metadata - return(x) -} - # This function can be used to add values to altExp .add_to_altExps <- function(x, values, name = names(values), ...){ # Check values @@ -740,161 +711,4 @@ # Add object to reducedDIm reducedDim(tse, name) <- res return(tse) -} - -################################################################################ -# These following functions are for extracting more than one table from SCE or -# MAE. -# Select experiments from MAE -#' @importFrom MultiAssayExperiment experiments -.select_experiments <- function(mae, experiments) { - # Check that the value is correct - is_name <- is.character(experiments) && length(experiments) > 0 && - length(experiments) <= length(experiments(mae)) && - all(experiments %in% names(mae)) - is_index <- is.numeric(experiments) && all(experiments%%1==0) && - length(experiments) > 0 && - length(experiments) <= length(experiments(mae)) && - all(experiments>0 & experiments<=length(experiments(mae))) - if( !(is_name || is_index) ){ - stop("'experiments' must specify names or index of experiments of ", - "'x'", call. = FALSE) - } - # Subset experiments - mae <- mae[,, experiments] - # Check that all objects are SE - all_SE <- lapply(experiments(mae), function(x) - is(x, "SummarizedExperiment")) |> - unlist() |> all() - if( !all_SE ){ - stop("All experiments must be SummarizedExperiment objects.", - call. = FALSE) - } - return(mae) -} - -# Select optionally alternative experiments -.select_altexps <- function(mae, altexps = NULL, ...) { - # Check that value is correct - is_name <- is.character(altexps) && length(altexps) > 0 && - length(altexps) <= length(experiments(mae)) - is_index <- is.numeric(altexps) && all(altexps%%1==0) && - length(altexps) > 0 && - length(altexps) <= length(experiments(mae)) - if( !( is.null(altexps) || is_name || is_index) ){ - stop("'altexps' must be NULL or specify alternative experiments for ", - "each experiment.", call. = FALSE) - } - # If specified, select altExps from experiments - if( !is.null(altexps) ){ - if( !require("SingleCellExperiment") ){ - stop("To enable 'altexps' option, 'SingleCellExperiment' package ", - "must be installed.", call. = FALSE) - } - names(altexps) <- names(mae) - for ( exp in names(mae) ){ - # Get altExp if it is not NA, which disables altExp for single - # experiment - if( !is.na(altexps[[exp]]) ){ - if( !is(mae[[exp]], "SingleCellExperiment") ){ - stop("Experiment '", exp, "' must be SingleCellExperiment ", - "object.", call. = FALSE) - } - # Check that alExp can be found - is_name <- is.character(altexps[[exp]]) && - altexps[[exp]] %in% altExpNames(mae[[exp]]) - is_index <- is.numeric(altexps[[exp]]) && - all(altexps[[exp]]%%1==0) && - altexps[[exp]]>0 && - altexps[[exp]]<=length(alExps(mae[[exp]]) ) - if( !( is_name || is_index ) ){ - stop("'", altexps[[exp]], "' does not specify altExp from ", - "experiment '", exp, "'.", call. = FALSE) - } - mae[[exp]] <- altExp(mae[[exp]], altexps[[exp]]) - } - } - } - return(mae) -} - -# Select assays to be included in MOFA -#' @importFrom MultiAssayExperiment experiments -#' @importFrom SummarizedExperiment assay assays assayNames -.select_assays_from_mae <- function(mae, assay.types) { - # Check that value is correct - is_name <- is.character(assay.types) && length(assay.types) > 0 && - length(assay.types) <= length(experiments(mae)) - if( !is_name ){ - stop("'assay.type' must specify name of assays. The lenght must equal ", - "to 'experiments'.", call. = FALSE) - } - # Give corresponding experiment names to assay.types - names(assay.types) <- names(mae) - # For every experiment in MAE - for ( exp in names(mae) ){ - # Check that assay exists - if( !assay.types[[exp]] %in% assayNames(mae[[exp]]) ){ - stop("Cannot find assay '", assay.types[[exp]], "' from ", - "experiment '", exp, "'.", call. = FALSE) - } - # Keep only selected assay.type from a given experiment - assays(mae[[exp]]) <- assays(mae[[exp]])[ assay.types[[exp]] ] - } - return(mae) -} - -.select_experiments_from_tse <- function(tse, experiments) { - tse_list <- altExps(tse) - main_name <- "main" - - all_names <- make.unique(c(names(tse_list), main_name)) - main_name <- all_names[[length(all_names)]] - tse_list[[main_name]] <- tse - - if( !is.character(experiments) ){ - main_name <- length(tse_list) - } - experiments[ is.na(experiments) ] <- main_name - - # Check that the value is correct - is_name <- is.character(experiments) && length(experiments) > 0 && - length(experiments) <= length(tse_list) && - all(experiments %in% names(tse_list)) - is_index <- is.numeric(experiments) && all(experiments%%1==0) && - length(experiments) > 0 && - length(experiments) <= length(experiments(mae)) && - all(experiments>0 & experiments<=length(tse_list)) - if( !(is_name || is_index) ){ - stop("'experiments' must specify names or index of alternative ", - "experiments of 'x'", call. = FALSE) - } - - tse_list <- tse_list[ experiments ] - return(tse_list) -} - -.select_assays_from_tse_list <- function(tse_list, assay.types) { - # Check that value is correct - is_name <- is.character(assay.types) && length(assay.types) > 0 && - length(assay.types) <= length(tse_list) - if( !is_name ){ - stop("'assay.type' must specify name of assays. 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zu3$L`n-Z*P@dolR&s`I*SgD4qu7V{hJcF-$avB!BfO)`t#R%r$u+#rPd8XDwpH-fH zuVQyFo-h8-#zeCxQ|TZd9NdFH6Y=*t4UdQYt6t^n9i{Y*ixD$~yFNKz=n=JD>yQYq z)cb~SNCsrLK<(}Rfmz1HgimKX$5BN!YN*@Ne29SiJ3wG@O*;N(_qXYu)U2BKvD>kj zZTDQCT0oh!4)ro->?wVs-oHFU|}qek!VI#0N(0;MS^-d>%s$&{0V z>2zYzGTiA6caCN+LywQaEHT6&NnoP3`xc``p0Ju45nVjs001fJ4P^iU_ns58)@@0n RA;dl~4T}N*00001Sz1jUhO__x diff --git a/inst/scripts/prepare_ibdmdb_demo.R b/inst/scripts/prepare_ibdmdb_demo.R index ef236b0ff..92fd922b6 100644 --- a/inst/scripts/prepare_ibdmdb_demo.R +++ b/inst/scripts/prepare_ibdmdb_demo.R @@ -79,13 +79,13 @@ read_ibdmdb_tsv <- function(path) { if (length(comment_idx) == 0L) { stop("No commented header line found in: ", path) } - + header_line <- first[max(comment_idx)] header_line <- sub("^#\\s*", "", header_line) header_line <- sub("^\ufeff", "", header_line) header_vec <- strsplit(header_line, "\t", fixed = TRUE)[[1]] header_vec <- gsub('^"|"$', "", header_vec) - + dt <- data.table::fread( path, skip = length(comment_idx), @@ -152,34 +152,34 @@ make_SE <- function(mat, meta_df = NULL, assay_name = "counts") { colData = S4Vectors::DataFrame(row.names = colnames(mat)) )) } - + md <- as.data.frame(meta_df, stringsAsFactors = FALSE, check.names = FALSE) - + overlaps <- vapply( md, function(col) sum(as.character(col) %in% colnames(mat)), numeric(1) ) best <- names(overlaps)[which.max(overlaps)] - + if (length(best) == 0 || overlaps[[best]] == 0) { return(SummarizedExperiment::SummarizedExperiment( assays = setNames(list(mat), assay_name), colData = S4Vectors::DataFrame(row.names = colnames(mat)) )) } - + md_sub <- md[md[[best]] %in% colnames(mat), , drop = FALSE] md_sub <- md_sub[!duplicated(md_sub[[best]]), , drop = FALSE] - + rownames(md_sub) <- as.character(md_sub[[best]]) md_sub <- md_sub[colnames(mat), , drop = FALSE] - + if (anyDuplicated(rownames(md_sub))) { rownames(md_sub) <- make.unique(rownames(md_sub), sep = "_dup") } stopifnot(identical(rownames(md_sub), colnames(mat))) - + SummarizedExperiment::SummarizedExperiment( assays = setNames(list(mat), assay_name), colData = S4Vectors::DataFrame(md_sub) @@ -256,21 +256,22 @@ meta_df <- meta_full se_mgx <- make_SE(M_mgx, meta_df, assay_name = "mgx") se_mtx <- make_SE(M_mtx, meta_df, assay_name = "mtx") -mae <- MultiAssayExperiment::MultiAssayExperiment( +mae2 <- MultiAssayExperiment::MultiAssayExperiment( experiments = list(MGX = se_mgx, MTX = se_mtx) ) if (!is.null(SummarizedExperiment::colData(se_mgx))) { - MultiAssayExperiment::colData(mae) <- SummarizedExperiment::colData(se_mgx) + MultiAssayExperiment::colData(mae2) <- SummarizedExperiment::colData(se_mgx) } # Save only one dataset object -ibdmdb <- mae +ibdmdb_2omic_demo <- mae2 + save( - ibdmdb, - file = file.path("data", "ibdmdb.rda"), + ibdmdb_2omic_demo, + file = file.path("data", "ibdmdb_2omic_demo.rda"), compress = "xz" ) -message("Saved: data/ibdmdb.rda") +message("Saved: data/ibdmdb_2omic_demo.rda") message("== Done. Re-run devtools::document(); devtools::check(); BiocCheck::BiocCheck(). ==") \ No newline at end of file diff --git a/man/getRPCA.Rd b/man/getRPCA.Rd deleted file mode 100644 index 8ecd876ea..000000000 --- a/man/getRPCA.Rd +++ /dev/null @@ -1,151 +0,0 @@ -% Generated by roxygen2: do not edit by hand -% Please edit documentation in R/AllGenerics.R, R/getRPCA.R -\name{getRPCA} -\alias{getRPCA} -\alias{addRPCA} -\alias{getJointRPCA} -\alias{addJointRPCA} -\alias{getRPCA,SingleCellExperiment-method} -\alias{getRPCA,SummarizedExperiment-method} -\alias{addRPCA,SummarizedExperiment-method} -\alias{getJointRPCA,MultiAssayExperiment-method} -\alias{getJointRPCA,SingleCellExperiment-method} -\alias{addJointRPCA,SingleCellExperiment-method} -\alias{addJointRPCA,MultiAssayExperiment-method} -\title{Run (joint) robust principal component analysis (RPCA)} -\usage{ -getRPCA(x, ...) - -addRPCA(x, ...) - -getJointRPCA(x, ...) - -addJointRPCA(x, ...) - -\S4method{getRPCA}{SingleCellExperiment}(x, ...) - -\S4method{getRPCA}{SummarizedExperiment}(x, assay.type = "counts", ...) - -\S4method{addRPCA}{SummarizedExperiment}(x, name = "RPCA", ...) - -\S4method{getJointRPCA}{MultiAssayExperiment}(x, experiments, assay.types, ...) - -\S4method{getJointRPCA}{SingleCellExperiment}(x, experiments, assay.types, ...) - -\S4method{addJointRPCA}{SingleCellExperiment}(x, name = "JointRPCA", ...) - -\S4method{addJointRPCA}{MultiAssayExperiment}(x, name = "JointRPCA", ...) -} -\arguments{ -\item{x}{a \code{\link[SummarizedExperiment]{SummarizedExperiment}} object.} - -\item{...}{additional arguments: -\itemize{ -\item \code{ncomponents}:\code{Integer scalar}. The number of components -to estimate. (Default: \code{3}) -\item \code{max.iterations}:\code{Integer scalar}. The number of iterations -run in OptSpace algorithm. (Default: \code{3}) -\item \code{tolerance}:\code{Numeric scalar}. Accepted error between -lower rank representation obtained by OptSpace algorithm and original -table. (Default: \code{3}) -}} - -\item{assay.type}{\code{Character scalar}. Specifies the name of assay -used in calculation. (Default: \code{"counts"})} - -\item{name}{\code{Character scalar}. Name of results stored in \code{x}. -(Default: \code{"RPCA"} or \code{"JointRPCA"} depending on the method)} - -\item{experiments}{\code{Character vector} or \code{integer scalar}. Names -or indices of experiments selected from \code{x}.} - -\item{assay.types}{\code{Character vector}. Names assays selected from -\code{experiments}.} -} -\value{ -\code{matrix}, \code{TreeSummarizedExperiment} or \code{MultiAssayExperiment} -object. -} -\description{ -These functions implement robust principal component analysis (RPCA) -for single tables and joint RPCA for multiple tables. -\code{*RPCA} functions run RPCA for single table. \code{*JointRPCA} runs the -analysis jointly for multiple tables. \code{get*} functions return the -results of the analysis while \code{add*} adds them to the input object. -} -\details{ -These functions perform robust principal component analysis (RPCA) using a -low-rank matrix approximation followed by principal component analysis. -Missing values are handled using matrix completion based on the OptSpace -algorithm. - -\strong{Single-table RPCA} - -For a single assay, the workflow is: -\enumerate{ -\item Extract the selected assay matrix -\item Estimate a low-rank approximation of the matrix using the OptSpace -algorithm, which reconstructs missing values and reduces noise. -\item Apply double centering (row and column centering). -\item Apply PCA (via singular value decomposition) to the centered matrix. -\item Return the sample coordinates in PCA space together with additional -information such as loadings, explained variance, and pairwise distances. -} - -\strong{Joint RPCA} - -When multiple assays are provided, joint RPCA estimates a shared low-rank -representation across all tables. Each table may contain different features, -but they must share the same samples. - -The workflow is: -\enumerate{ -\item Extract the selected experiments and assays. -\item Estimate a joint low-rank representation using a joint OptSpace -algorithm that learns shared sample factors while allowing -table-specific feature loadings. -\item Apply double centering (row and column centering). -\item Perform PCA on the centered matrix. to obtain the final -sample coordinates. -\item Return the sample coordinates in PCA space together with additional -information such as loadings, explained variance, and pairwise distances. -} - -To assess generalization, the joint RPCA procedure optionally splits the -samples into training and test sets. The low-rank model is learned using the -training data and the test samples are projected into the resulting PCA -space. Reconstruction error for the test set is returned as a measure of -model fit. - -The returned object contains the PCA sample scores as the main result, -with additional information (e.g., rotation matrix, explained variance, -reconstructed matrix, and reconstruction error) stored in attributes. -} -\examples{ -data("ibdmdb") -mae <- ibdmdb - -# Apply data transformations -mae[[1]] <- transformAssay(mae[[1]], assay.type = "mgx", method = "rclr") -mae[[2]] <- transformAssay(mae[[2]], assay.type = "mtx", method = "rclr") - -# Run joint-RPCA -res <- getJointRPCA( - mae, - experiments = c(1, 2), - assay.types = c("rclr", "rclr") -) - -# Run RPCA for single experiment -res <- getRPCA(mae[[1]], assay.type = "rclr") - -} -\references{ -Martino, C. and Shenhav, L. et al. (2020) -Context-aware dimensionality reduction deconvolutes gut microbial community -dynamics. -\emph{Nat. Biotechnol.} doi:10.1038/s41587-020-0660-7 -} -\seealso{ -\code{\link[scater::runPCA]{runPCA}} -} From 3652417b47fe84b06bba2c9a6c121d3cb2ad293e Mon Sep 17 00:00:00 2001 From: Tuomas Borman Date: Thu, 12 Mar 2026 20:55:50 +0200 Subject: [PATCH 11/11] up --- R/AllGenerics.R | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/R/AllGenerics.R b/R/AllGenerics.R index 5a12bb524..4c4e68801 100644 --- a/R/AllGenerics.R +++ b/R/AllGenerics.R @@ -410,3 +410,13 @@ setGeneric("addMDS", signature = "x", function(x, ...) #' @export setGeneric("getReducedDimAttribute", signature = "x", function(x, ...) standardGeneric("getReducedDimAttribute")) + +#' @rdname utilization_functions +#' @export +setGeneric("convertToMAE", signature = "x", function(x, ...) + standardGeneric("convertToMAE")) + +#' @rdname utilization_functions +#' @export +setGeneric("convertToTreeSE", signature = "x", function(x, ...) + standardGeneric("convertToTreeSE"))