setting nls parameters for a curve - nls

I am a relative newcomer to R and not a mathematician but a geneticist. I have many sets of multiple pairs of data points. When they are plotted they yield a flattened S curve with most of the data points ending up near the zero mark. A minority of the data points fly far off creating what is almost two J curves, one down and one up. I need to find the inflection points where the data sharply veers upward or downward. This may be an issue with my math but is seems to me that if I can smooth and fit a curve to the line and get an equation I could then take the second derivative of the curve and determine the inflection points from where the second derivative changes sign. I tried it in excel and used the curve to get approximate fit to get the starting formula but the data has a bit of "wiggling" in it so determining any one inflection point is not possible even if I wanted to do it all manually (which I don't). Each of the hundreds of data sets that I have to find these two inflection points in will yield about the same curve but will have slightly different inflection points and determining those inflections points precisely is absolutely critical to the problem. So if I can set it up properly once in an equation that should do it. For simplicity I would like to break them into the positive curve and the negative curve and do each one separately. (Maybe there is some easier formula for s curves that makes that a bad idea?)
I have tried reading the manual and it's kind of hard to understand likely because of my weak math skills. I have also been unable to find any similar examples I could study from.
This is the head of my data set:
x y
[1,] 1 0.00000000
[2,] 2 0.00062360
[3,] 3 0.00079720
[4,] 4 0.00085100
[5,] 5 0.00129020
(X is just numbering 1 to however many data points and the number of X will vary a bit by the individual set.)
This is as far as I have gotten to resolve the curve fitting part:
pos_curve1 <- nls(curve_fitting ~ (scal*x^scal),data = cbind.data.frame(curve_fitting),
+ start = list(x = 0, scal = -0.01))
Error in numericDeriv(form[[3L]], names(ind), env) :
Missing value or an infinity produced when evaluating the model
In addition: Warning messages:
1: In min(x) : no non-missing arguments to min; returning Inf
2: In max(x) : no non-missing arguments to max; returning -Inf
Am I just doing the math the hard way? What am I doing wrong with the nls? Any help would be much much appreciated.

Found it. The curve is exponential not J and the following worked.
fit <- nls(pos ~ a*tmin^b,
data = d,
start = list(a = .1, b = .1),
trace = TRUE)
Thanks due to Jorge I Velez at R Help Oct 26, 2009
Also I used "An Appendix to An R Companion to Applied Regression, second edition" by John Fox & Sanford Weisberg last revision 13: Dec 2010.
Final working settings for me were:
fit <- nls(y ~ a*log(10)^(x*b),pos_curve2,list(a = .01, b = .01), trace=TRUE)
I figured out what the formula should be by using open office spread sheet and testing the various curve fit options until I was able to show exponential was the best fit. I then got the structure of the equation from that. I used the Fox & Sanford article to understand the way to set the parameters.
Maybe I am not alone in this one but I really found it hard to figure out the parameters and there were few references or questions on it that helped me.

Related

If data has linear frelationship, won't linear regression lead to zero in-sample error

I am using the Learning from Data textbook by Yaser Abu-Mostafa et al. I am curious about the following statement in the linear regression chapter and would like to verify that my understanding is correct.
After talking about the "pseudo-inverse" way to get the "best weights" (best for minimizing squared error), i.e w_lin = (X^T X)^-1 X^T y
The statement is "The linear regression weight vector is an attempt to map the inputs X to the outputs y. However, w_lin does not produce y exactly, but produces an estimate X w_lin which differs from y due to in sample error.
If the data is on a hyper-plane, won't X w_lin exactly match y (i.e in-sample error = 0)? I.e above statement is only talking about data that is not linearly separable.
Here, 'w_lin' is the not the same for all data points (all pairs of (X,y)).
The linear regression model finds the best possible weight vector (or best possible 'w_lin') considering all data points such that X*w_lin gives a result very close to 'y' for any data point.
Hence the error will not be zero unless all data points line on a straight line.
The community might not get whole context unless the book is opened because not everything that the author of the book says might have been covered in your post. But let me try to answer.
Whenever any model is formed, there are certain constants used whose value is not known beforehand but are used to fit the line/curve as good as possible. Also, the equations, many a times, contain an element of randomness. Variables that take random values cause some errors when actual and expected outputs are computed.
Suggested reading: Errors and residuals

How to identify the normalized feature

I have been trying to solve a problem stated in an exam of coursera. I am not seeking the solution but I need to get the steps and concepts to resolve this.
Can any one share the concept and steps to help me find the solution.
UPDATE:
I was expecting a down-vote and its not unusual, as its the most easiest thing people can do. I am seeking the direction to solve the problem as I wasn't able to get the idea to solve it after watching the videos on Coursera. I hope someone sensible out there can share a direction and step to achieve the mentioned goal.
Mean Normalization
Mean normalization, also known as 'standardization', is one of the most popular techniques of feature scaling.
Andrew Ng describes it in the 12a slide of lecture 4:
How to resolve the problem
The problem asks you to standardize the first feature in the third example: midterm = 94;
well, we have just to resolve the equation!
Just for clarity, the notation:
μ (mu) = "avg value of x in training set", in other words: the mean of the x1 column.
σ (sigma) = "range (max-min)", literaly σ = max-min (of the x1 column).
So:
μ = ( 89 + 72 + 94 +69 )/4 = 81
σ = ( 94 - 69 ) = 25
x_std = (94 - 81)/25 = 0.52
Result: 0.52
Best regards,
Marco.
The first step of solving this question is to identify what is , from the content of the lecture, it refers to the first feature of the third training case. Which is the unsquared version of the midterm score in the third row of the table.
Secondly, you need to understand the concept of normalization. The reason why we need normalization is that the value of some features among all training examples may much larger than the value of other features, which may make the cost function have pretty bad shape and this will make it harder gradient descent to find the minimum. In order to solve this, we want to make all features have nearly the same scale, and make the range of the feature to be centered at zero.
In this question, we want to scale every feature to a scale of 1, in order to do this, you need to find the max and min value of the feature among all training cases. Then squeeze the range of the feature to 0 and 1. The second step is to find the center value of the feature (average value in this case) and move the center value of the feature to 0.
I think this is pretty much all hints I can give you, you will totally be able to calculate the answer to this question by yourself from this point.

How to cut down train error for a dense-matrix factorization task?

This problem may seem very different from the normal Matrix Factorization task which is widely used in recommender system.
My problem is described as below:
Given a dense Matrix M
(approximately 55000*200, may contain much negative elements, 0.1< abs(M[i][j]) <1 )
I have to find two matrix A(55000*1400) and B(1400*200), such that:
AB=M
However, we have some knowledge about A. We have another Matrix C, if C[i][j] = 0, then A[i][j] must be zero, otherwise it can be any value(C[i][j] = 1).
In my practice , I use machine learning to solve the problem, my loss function is:
||(A*C)(element-wise product) x B - M ||(2)(L2 norm)
I have tried adagrad,momentum,adadelta and some other optimization method, but the train error is pretty much and is cut down slowly (learning_rate = 0.1)
UP1:
Well, actually I've got a machine with 32GB memory and I only need 2 min for each epoch. I decompose an element in M only if its corresponding element in C is anotated as 1. Practically , I only decompose M[i][j] when C[i][j] = 1, and after I decompose M[i][j], I solve the gradient for M[i][j] to update A[i : ] and B[ : j] at once. So, the batch I used is too small--just contain one element. Also , I have to mention that C is a pretty sparse matrix. For each line in C, there is only 2-3 elements that are anotated as 1.
After struggling with it for nearly half month, I finally got the answer: I should update the matrix A much more quickly, say, update the parameters at a more smaller step. I originally updated every element in A only once per epoch, much less than B. However, after I changed the code to let A be updated at the same speed as B, then surprise happened: it worked pretty well!
Maybe smaller steps will help SGD work better? I don't really believe it mathematically.

COMSOL Schrödinger Equation

I want to solve the Schrödinger equation in COMSOL with some specified boundary conditions. As an ODE the schrödinger equations reads (in 1D):
af''(x) + b(x)f(x) = Ef(x),
where E is an unknown constant that will be determined by the boundary conditions.
I am not used to using COMSOL so I don't know if it is possible to solve this problem. So far all the templates for solving differential equations contains some generic form, where you have to specify the value of the constants before each term. This does not work for the eigenvalue problem above, where E is unknown. Does anyone know how to specify the differential equation as an eigenvalue equation, where E is unknown?
I have been conducting research in the area of quantum dots and rings for over 7 years and here is what I would do.
Choose the PDE interfaces under the Mathematical models. Then pick the Coefficient Form PDE(c). Then choose from the Preset Studies: Eigenvalue.
Set e, f, and alpha, beta, and gamma to zero.
The coefficients a and c cant be set once you know the scale of the system.
When you run the simulation, it will give you the value for lambda which is the eigenvalue and corresponds to E.

How to find an eigenvector given eigenvalue 1, minimising memory use

I'd be grateful if people could help me find an efficient way (probably low memory algorithm) to tackle the following problem.
I need to find the stationary distribution x of a transition matrix P. The transition matrix is an extremely large, extremely sparse matrix, constructed such that all the columns sum to 1. Since the stationary distribution is given by the equation Px = x, then x is simply the eigenvector of P associated with eigenvalue 1.
I'm currently using GNU Octave to both generate the transition matrix, find the stationary distribution, and plot the results. I'm using the function eigs(), which calculates both eigenvalues and eigenvectors, and it is possible to return just one eigenvector, where the eigenvalue is 1 (I actually had to specify 1.1, to prevent an error). Construction of the transition matrix (using a sparse matrix) is fairly quick, but finding the eigenvector gets increasingly slow as I increase the size, and I'm running out of memory before I can examine even moderately sized problems.
My current code is
[v l] = eigs(P, 1, 1.01);
x = v / sum(v);
Given that I know that 1 is the eigenvalue, I'm wondering if there is either a better method to calculate the eigenvector, or a way that makes more efficient use of memory, given that I don't really need an intermediate large dense matrix. I naively tried
n = size(P,1); % number of states
Q = P - speye(n,n);
x = Q\zeros(n,1); % solve (P-I)x = 0
which fails, since Q is singular (by definition).
I would be very grateful if anyone has any ideas on how I should approach this, as it's a calculation I have to perform a great number of times, and I'd like to try it on larger and more complex models if possible.
As background to this problem, I'm solving for the equilibrium distribution of the number of infectives in a cattle herd in a stochastic SIR model. Unfortunately the transition matrix is very large for even moderately sized herds. For example: in an SIR model with an average of 20 individuals (95% of the time the population is between 12 and 28 individuals), P is 21169 by 21169 with 20340 non-zero values (i.e. 0.0005% dense), and uses up 321 Kb (a full matrix of that size would be 3.3 Gb), while for around 50 individuals P uses 3 Mb. x itself should be pretty small. I suspect that eigs() has a dense matrix somewhere, which is causing me to run out of memory, so I should be okay if I can avoid using full matrices.
Power iteration is a standard way to find the dominant eigenvalue of a matrix. You pick a random vector v, then hit it with P repeatedly until you stop seeing it change very much. You want to periodically divide v by sqrt(v^T v) to normalise it.
The rate of convergence here is proportional to the separation between the largest eigenvalue and the second largest eigenvalue. Each iteration takes just a couple of matrix multiplies.
There are fancier-pants ways to do this ("PageRank" is one good thing to search for here) that improve speed for really huge sparse matrices, but I don't know that they're necessary or useful here.
Your approach seems like a good one. However, what you're calling x, is the null space of Q. null(Q) would work if it supported sparse matrices, but it doesn't. There's a bunch of stuff on the web for finding the null space of a sparse matrix. For example:
http://www.mathworks.co.uk/matlabcentral/newsreader/view_thread/249467
http://www.mathworks.com/matlabcentral/fileexchange/42922-null-space-for-sparse-matrix/content/nulls.m
http://www.mathworks.com/matlabcentral/fileexchange/11120-null-space-of-a-sparse-matrix
It seems the best solution is to use the Power Iteration method, as suggested by tmyklebu.
The method is to iterate x = Px; x /= sum(x), until x converges. I'm assuming convergence if the d1 norm between successive iterations is less than 1e-5, as that seems to give good results.
Convergence can take a while, since the largest two eigenvalues are fairly close (the number of iterations needed to converge can vary considerably, from around 200 to 2000 depending on the model used and population sizes, but it gets there in the end). However, the memory requirements are low, and it's very easy to implement.

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