I have two square matrices A and B. A is symmetric, B is symmetric positive definite. I would like to compute $trace(A.B^{-1})$. For now, I compute the Cholesky decomposition of B, solve for C in the equation $A=C.B$ and sum up the diagonal elements.
Is there a more efficient way of proceeding?
I plan on using Eigen. Could you provide an implementation if the matrices are sparse (A can often be diagonal, B is often band-diagonal)?
If B is sparse, it may be efficient (i.e., O(n), assuming good condition number of B) to solve for x_i in
B x_i = a_i
(sample Conjugate Gradient code is given on Wikipedia). Taking a_i to be the column vectors of A, you get the matrix B^{-1} A in O(n^2). Then you can sum the diagonal elements to get the trace. Generally, it's easier to do this sparse inverse multiplication than to get the full set of eigenvalues. For comparison, Cholesky decomposition is O(n^3). (see Darren Engwirda's comment below about Cholesky).
If you only need an approximation to the trace, you can actually reduce the cost to O(q n) by averaging
r^T (A B^{-1}) r
over q random vectors r. Usually q << n. This is an unbiased estimate provided that the components of the random vector r satisfy
< r_i r_j > = \delta_{ij}
where < ... > indicates an average over the distribution of r. For example, components r_i could be independent gaussian distributed with unit variance. Or they could be selected uniformly from +-1. Typically the trace scales like O(n) and the error in the trace estimate scales like O(sqrt(n/q)), so the relative error scales as O(sqrt(1/nq)).
If generalized eigenvalues are more efficient to compute, you can compute the generalized eigenvalues, A*v = lambda* B *v and then sum up all the lambdas.
Related
I am currently in an online class in genomics, coming in as a wetlab physician, so my statistical knowledge is not the best. Right now we are working on PCA and SVD in R. I got a big matrix:
head(mat)
ALL_GSM330151.CEL ALL_GSM330153.CEL ALL_GSM330154.CEL ALL_GSM330157.CEL ALL_GSM330171.CEL ALL_GSM330174.CEL ALL_GSM330178.CEL ALL_GSM330182.CEL
ENSG00000224137 5.326553 3.512053 3.455480 3.472999 3.639132 3.391880 3.282522 3.682531
ENSG00000153253 6.436815 9.563955 7.186604 2.946697 6.949510 9.095092 3.795587 11.987291
ENSG00000096006 6.943404 8.840839 4.600026 4.735104 4.183136 3.049792 9.736803 3.338362
ENSG00000229807 3.322499 3.263655 3.406379 9.525888 3.595898 9.281170 8.946498 3.473750
ENSG00000138772 7.195113 8.741458 6.109578 5.631912 5.224844 3.260912 8.889246 3.052587
ENSG00000169575 7.853829 10.428492 10.512497 13.041571 10.836815 11.964498 10.786381 11.953912
Those are just the first few columns and rows, it has 60 columns and 1000 rows. Columns are cancer samples, rows are genes
The task is to:
removing the eigenvectors and reconstructing the matrix using SVD, then we need to calculate the reconstruction error as the difference between the original and the reconstructed matrix. HINT: You have to use the svd() function and equalize the eigenvalue to $0$ for the component you want to remove.
I have been all over google, but can't find a way to solve this task, which might be because I don't really get the question itself.
so i performed SVD on my matrix m:
d <- svd(mat)
Which gives me 3 matrices (Eigenassays, Eigenvalues and Eigenvectors), which i can access using d$u and so on.
How do I equalize the eigenvalue and ultimately calculate the error?
https://www.rdocumentation.org/packages/base/versions/3.6.2/topics/svd
the decomposition expresses your matrix mat as a product of 3 matrices
mat = d$u x diag(d$d) x t(d$v)
so first confirm you are able to do the matrix multiplications to get back mat
once you are able to do this, set the last couple of elements of d$d to zero before doing the matrix multiplication
It helps to create a function that handles the singular values.
Here, for instance, is one that zeros out any singular value that is too small compared to the largest singular value:
zap <- function(d, digits = 3) ifelse(d < 10^(-digits) * max(abs(d))), 0, d)
Although mathematically all singular values are guaranteed non-negative, numerical issues with floating point algorithms can--and do--create negative singular values, so I have prophylactically wrapped the singular values in a call to abs.
Apply this function to the diagonal matrix in the SVD of a matrix X and reconstruct the matrix by multiplying the components:
X. <- with(svd(X), u %*% diag(zap(d)) %*% t(v))
There are many ways to assess the reconstruction error. One is the Frobenius norm of the difference,
sqrt(sum((X - X.)^2))
Rao QE is a weighted Euclidian distance matrix. I have the vectors for the elements of the d_ijs in a data table dt, one column per element (say there are x of them). p is the final column. nrow = S. The double sums are for the lower left (or upper right since it is symmetric) elements of the distance matrix.
If I only needed an unweighted distance matrix I could simply do dist() over the x columns. How do I weight the d_ijs by the product of p_i and p_j?
And example data set is at https://github.com/GeraldCNelson/nutmod/blob/master/RaoD_example.csv with the ps in the column called foodQ.ratio.
You still start with dist for the raw Euclidean distance matrix. Let it be D. As you will read from R - How to get row & column subscripts of matched elements from a distance matrix, a "dist" object is not a real matrix, but a 1D array. So first do D <- as.matrix(D) or D <- dist2mat(D) to convert it to a complete matrix before the following.
Now, let p be the vector of weights, the Rao's QE is just a quadratic form q'Dq / 2:
c(crossprod(p, D %*% p)) / 2
Note, I am not doing everything in the most efficient way. I have performed a symmetric matrix-vector multiplication D %*% p using the full D rather than just its lower triangular part. However, R does not have a routine doing triangular matrix-vector multiplication. So I compute the full version than divide 2.
This doubles computation amount that is necessary; also, making D a full matrix doubles memory costs. But if your problem is small to medium size this is absolutely fine. For large problem, if you are R and C wizard, call BLAS routine dtrmv or even dtpmv for the triangular matrix-vector computation.
Update
I just found this simple paper: Rao's quadratic entropy as a measure of functional diversity based on multiple traits for definition and use of Rao's EQ. It mentions that we can replace Euclidean distance with Mahalanobis distance. In case we want to do this, use my code in Mahalanobis distance of each pair of observations for fast computation of Mahalanobis distance matrix.
Now i have a 7000*7000 correlation matrix and I have to do PCA on this in R.
I used the
CorPCA <- princomp(covmat=xCor)
, xCor is the correlation matrix
but it comes out
"covariance matrix is not non-negative definite"
it is because i have some negative correlation in that matrix.
I am wondering which inbuilt function in R that i can use to get the result of PCA
One method to do the PCA is to perform an eigenvalue decomposition of the covariance matrix, see wikipedia.
The advantage of the eigenvalue decomposition is that you see which directions (eigenvectors) are significant, i.e. have a noticeable variation expressed by the associated eigenvalues. Moreover, you can detect if the covariance matrix is positive definite (all eigenvalues greater than zero), not negative-definite (which is okay) if there are eigenvalues equal zero or if it is indefinite (which is not okay) by negative eigenvalues. Sometimes it also happens that due to numerical inaccuracies a non-negative-definite matrix becomes negative-definite. In that case you would observe negative eigenvalues which are almost zero. In that case you can set these eigenvalues to zero to retain the non-negative definiteness of the covariance matrix. Furthermore, you can still interpret the result: eigenvectors contributing the significant information are associated with the biggest eigenvalues. If the list of sorted eigenvalues declines quickly there are a lot of directions which do not contribute significantly and therefore can be dropped.
The built-in R function is eigen
If your covariance matrix is A then
eigen_res <- eigen(A)
# sorted list of eigenvalues
eigen_res$values
# slightly negative eigenvalues, set them to small positive value
eigen_res$values[eigen_res$values<0] <- 1e-10
# and produce regularized covariance matrix
Areg <- eigen_res$vectors %*% diag(eigen_res$values) %*% t(eigen_res$vectors)
not non-negative definite does not mean the covariance matrix has negative correlations. It's a linear algebra equivalent of trying to take square root of negative number! You can't tell by looking at a few values of the matrix, whether it's positive definite.
Try adjusting some default values like tolerance in princomp call. Check this thread for example: How to use princomp () function in R when covariance matrix has zero's?
An alternative is to write some code of your own to perform what is called a n NIPLAS analysis. Take a look at this thread on the R-mailing list: https://stat.ethz.ch/pipermail/r-help/2006-July/110035.html
I'd even go as far as asking where did you obtain the correlation matrix? Did you construct it yourself? Does it have NAs? If you constructed xCor from your own data, do you think you can sample the data and construct a smaller xCor matrix? (say 1000X1000). All these alternatives try to drive your PCA algorithm through the 'happy path' (i.e. all matrix operations can be internally carried out without difficulties in diagonalization etc..i.e., no more 'non-negative definite error msgs)
I am doing a project which requires me to normalize a sparse NxNmatrix. I read somewhere that we can normalize a matrix so that its eigen values lie between [-1,1] by multiplying it with a diagonal matrix D such that N = D^{-1/2}*A*D^{-1/2}.
But I am not sure what D is here. Also, is there a function in Matlab that can do this normalization for sparse matrices?
It's possible that I am misunderstanding your question, but as it reads it makes no sense to me.
A matrix is just a representation of a linear transformation. Given that a matrix A corresponds to a linear transformation T, any matrix of the form B^{-1} A B (called the conjugate of A by B) for an invertible matrix B corresponds to the same transformation, represented in a difference basis. In particular, the eigen values of a matrix correspond to the eigen values of the linear transformation, so conjugating by an invertible matrix cannot change the eigen values.
It's possible that you meant that you want to scale the eigen vectors so that each has unit length. This is a common thing to do since then the eigen values tell you how far a vector of unit length is magnified by the transformation.
How does it actually reduce noise..can you suggest some nice tutorials?
SVD can be understood from a geometric sense for square matrices as a transformation on a vector.
Consider a square n x n matrix M multiplying a vector v to produce an output vector w:
w = M*v
The singular value decomposition M is the product of three matrices M=U*S*V, so w=U*S*V*v. U and V are orthonormal matrices. From a geometric transformation point of view (acting upon a vector by multiplying it), they are combinations of rotations and reflections that do not change the length of the vector they are multiplying. S is a diagonal matrix which represents scaling or squashing with different scaling factors (the diagonal terms) along each of the n axes.
So the effect of left-multiplying a vector v by a matrix M is to rotate/reflect v by M's orthonormal factor V, then scale/squash the result by a diagonal factor S, then rotate/reflect the result by M's orthonormal factor U.
One reason SVD is desirable from a numerical standpoint is that multiplication by orthonormal matrices is an invertible and extremely stable operation (condition number is 1). SVD captures any ill-conditioned-ness in the diagonal scaling matrix S.
One way to use SVD to reduce noise is to do the decomposition, set components that are near zero to be exactly zero, then re-compose.
Here's an online tutorial on SVD.
You might want to take a look at Numerical Recipes.
Singular value decomposition is a method for taking an nxm matrix M and "decomposing" it into three matrices such that M=USV. S is a diagonal square (the only nonzero entries are on the diagonal from top-left to bottom-right) matrix containing the "singular values" of M. U and V are orthogonal, which leads to the geometric understanding of SVD, but that isn't necessary for noise reduction.
With M=USV, we still have the original matrix M with all its noise intact. However, if we only keep the k largest singular values (which is easy, since many SVD algorithms compute a decomposition where the entries of S are sorted in nonincreasing order), then we have an approximation of the original matrix. This works because we assume that the small values are the noise, and that the more significant patterns in the data will be expressed through the vectors associated with larger singular values.
In fact, the resulting approximation is the most accurate rank-k approximation of the original matrix (has the least squared error).
To answer to the tittle question: SVD is a generalization of eigenvalues/eigenvectors to non-square matrices.
Say,
$X \in N \times p$, then the SVD decomposition of X yields X=UDV^T where D is diagonal and U and V are orthogonal matrices.
Now X^TX is a square matrice, and the SVD decomposition of X^TX=VD^2V where V is equivalent to the eigenvectors of X^TX and D^2 contains the eigenvalues of X^TX.
SVD can also be used to greatly ease global (i.e. to all observations simultaneously) fitting of an arbitrary model (expressed in an formula) to data (with respect to two variables and expressed in a matrix).
For example, data matrix A = D * MT where D represents the possible states of a system and M represents its evolution wrt some variable (e.g. time).
By SVD, A(x,y) = U(x) * S * VT(y) and therefore D * MT = U * S * VT
then D = U * S * VT * MT+ where the "+" indicates a pseudoinverse.
One can then take a mathematical model for the evolution and fit it to the columns of V, each of which are a linear combination the components of the model (this is easy, as each column is a 1D curve). This obtains model parameters which generate M? (the ? indicates it is based on fitting).
M * M?+ * V = V? which allows residuals R * S2 = V - V? to be minimized, thus determining D and M.
Pretty cool, eh?
The columns of U and V can also be inspected to glean information about the data; for example each inflection point in the columns of V typically indicates a different component of the model.
Finally, and actually addressing your question, it is import to note that although each successive singular value (element of the diagonal matrix S) with its attendant vectors U and V does have lower signal to noise, the separation of the components of the model in these "less important" vectors is actually more pronounced. In other words, if the data is described by a bunch of state changes that follow a sum of exponentials or whatever, the relative weights of each exponential get closer together in the smaller singular values. In other other words the later singular values have vectors which are less smooth (noisier) but in which the change represented by each component are more distinct.