I am using scikit learn for Gaussian process regression (GPR) operation to predict data. My training data are as follows:
x_train = np.array([[0,0],[2,2],[3,3]]) #2-D cartesian coordinate points
y_train = np.array([[200,250, 155],[321,345,210],[417,445,851]]) #observed output from three different datasources at respective input data points (x_train)
The test points (2-D) where mean and variance/standard deviation need to be predicted are:
xvalues = np.array([0,1,2,3])
yvalues = np.array([0,1,2,3])
x,y = np.meshgrid(xvalues,yvalues) #Total 16 locations (2-D)
positions = np.vstack([x.ravel(), y.ravel()])
x_test = (np.array(positions)).T
Now, after running the GPR (GausianProcessRegressor) fit (Here, the product of ConstantKernel and RBF is used as Kernel in GaussianProcessRegressor), mean and variance/standard deviation can be predicted by following the line of code:
y_pred_test, sigma = gp.predict(x_test, return_std =True)
While printing the predicted mean (y_pred_test) and variance (sigma), I get following output printed in the console:
In the predicted values (mean), the 'nested array' with three objects inside the inner array is printed. It can be presumed that the inner arrays are the predicted mean values of each data source at each 2-D test point locations. However, the printed variance contains only a single array with 16 objects (perhaps for 16 test location points). I know that the variance provides an indication of the uncertainty of the estimation. Hence, I was expecting the predicted variance for each data source at each test point. Is my expectation wrong? How can I get the predicted variance for each data source at each test points? Is it due to wrong code?
Well, you have inadvertently hit on an iceberg indeed...
As a prelude, let's make clear that the concepts of variance & standard deviation are defined only for scalar variables; for vector variables (like your own 3d output here), the concept of variance is no longer meaningful, and the covariance matrix is used instead (Wikipedia, Wolfram).
Continuing on the prelude, the shape of your sigma is indeed as expected according to the scikit-learn docs on the predict method (i.e. there is no coding error in your case):
Returns:
y_mean : array, shape = (n_samples, [n_output_dims])
Mean of predictive distribution a query points
y_std : array, shape = (n_samples,), optional
Standard deviation of predictive distribution at query points. Only returned when return_std is True.
y_cov : array, shape = (n_samples, n_samples), optional
Covariance of joint predictive distribution a query points. Only returned when return_cov is True.
Combined with my previous remark about the covariance matrix, the first choice would be to try the predict function with the argument return_cov=True instead (since asking for the variance of a vector variable is meaningless); but again, this will lead to a 16x16 matrix, instead of a 3x3 one (the expected shape of a covariance matrix for 3 output variables)...
Having clarified these details, let's proceed to the essence of the issue.
At the heart of your issue lies something rarely mentioned (or even hinted at) in practice and in relevant tutorials: Gaussian Process regression with multiple outputs is highly non-trivial and still a field of active research. Arguably, scikit-learn cannot really handle the case, despite the fact that it will superficially appear to do so, without issuing at least some relevant warning.
Let's look for some corroboration of this claim in the recent scientific literature:
Gaussian process regression with multiple response variables (2015) - quoting (emphasis mine):
most GPR implementations model only a single response variable, due to
the difficulty in the formulation of covariance function for
correlated multiple response variables, which describes not only the
correlation between data points, but also the correlation between
responses. In the paper we propose a direct formulation of the
covariance function for multi-response GPR, based on the idea that [...]
Despite the high uptake of GPR for various modelling tasks, there
still exists some outstanding issues with the GPR method. Of
particular interest in this paper is the need to model multiple
response variables. Traditionally, one response variable is treated as
a Gaussian process, and multiple responses are modelled independently
without considering their correlation. This pragmatic and
straightforward approach was taken in many applications (e.g. [7, 26,
27]), though it is not ideal. A key to modelling multi-response
Gaussian processes is the formulation of covariance function that
describes not only the correlation between data points, but also the
correlation between responses.
Remarks on multi-output Gaussian process regression (2018) - quoting (emphasis in the original):
Typical GPs are usually designed for single-output scenarios wherein
the output is a scalar. However, the multi-output problems have
arisen in various fields, [...]. Suppose that we attempt to approximate T outputs {f(t}, 1 ≤t ≤T , one intuitive idea is to use the single-output GP (SOGP) to approximate them individually using the associated training data D(t) = { X(t), y(t) }, see Fig. 1(a). Considering that the outputs are correlated in some way, modeling them individually may result in the loss of valuable information. Hence, an increasing diversity of engineering applications are embarking on the use of multi-output GP (MOGP), which is conceptually depicted in Fig. 1(b), for surrogate modeling.
The study of MOGP has a long history and is known as multivariate
Kriging or Co-Kriging in the geostatistic community; [...] The MOGP handles problems with the basic assumption that the outputs are correlated in some way. Hence, a key issue in MOGP is to exploit the output correlations such that the outputs can leverage information from one another in order to provide more accurate predictions in comparison to modeling them individually.
Physics-Based Covariance Models for Gaussian Processes with Multiple Outputs (2013) - quoting:
Gaussian process analysis of processes with multiple outputs is
limited by the fact that far fewer good classes of covariance
functions exist compared with the scalar (single-output) case. [...]
The difficulty of finding “good” covariance models for multiple
outputs can have important practical consequences. An incorrect
structure of the covariance matrix can significantly reduce the
efficiency of the uncertainty quantification process, as well as the
forecast efficiency in kriging inferences [16]. Therefore, we argue,
the covariance model may play an even more profound role in co-kriging
[7, 17]. This argument applies when the covariance structure is
inferred from data, as is typically the case.
Hence, my understanding, as I said, is that sckit-learn is not really capable of handling such cases, despite the fact that something like that is not mentioned or hinted at in the documentation (it may be interesting to open a relevant issue at the project page). This seems to be the conclusion in this relevant SO thread, too, as well as in this CrossValidated thread regarding the GPML (Matlab) toolbox.
Having said that, and apart from reverting to the choice of simply modeling each output separately (not an invalid choice, as long as you keep in mind that you may be throwing away useful information from the correlation between your 3-D output elements), there is at least one Python toolbox which seems capable of modeling multiple-output GPs, namely the runlmc (paper, code, documentation).
First of all, if the parameter used is "sigma", that's referring to standard deviation, not variance (recall, variance is just standard deviation squared).
It's easier to conceptualize using variance, since variance is defined as the Euclidean distance from a data point to the mean of the set.
In your case, you have a set of 2D points. If you think of these as points on a 2D plane, then the variance is just the distance from each point to the mean. The standard deviation than would be the positive root of the variance.
In this case, you have 16 test points, and 16 values of standard deviation. This makes perfect sense, since each test point has its own defined distance from the mean of the set.
If you want to compute the variance of the SET of points, you can do that by summing the variance of each point individually, dividing that by the number of points, then subtracting the mean squared. The positive root of this number will yield the standard deviation of the set.
ASIDE: this also means that if you change the set through insertion, deletion, or substitution, the standard deviation of EVERY point will change. This is because the mean will be recomputed to accommodate the new data. This iterative process is the fundamental force behind k-means clustering.
Related
When computing ordinary least squares regression either using sklearn.linear_model.LinearRegression or statsmodels.regression.linear_model.OLS, they don't seem to throw any errors when covariance matrix is exactly singular. Looks like under the hood they use Moore-Penrose pseudoinverse rather than the usual inverse which would be impossible under singular covariance matrix.
The question is then twofold:
What is the point of this design? Under what circumstances it is deemed useful to compute OLS regardless of whether the covariance matrix is singular?
What does it output as coefficients then? To my understanding since the covariance matrix is singular, there would be an infinite (in a sense of a scaling constant) number of solutions via pseudoinverse.
two related questions and answers
Differences in Linear Regression in R and Python
Statsmodels with partly identified model
To 1) Under what circumstances it is deemed useful to compute OLS regardless of whether the covariance matrix is singular?
Even though some parameters are not identified and picked by an "arbitrary" unique solution out of the infinte possible solutions, some results statsitics are not affected by the non-identification, the main ones are estimable linear combinations, prediction and r-squared.
Some linear combinations of parameters are identified even if not all parameters are identified separately. For example we can still test whether all means in a oneway categorical variable are equal. These are estimable functions even under singularity and the reason statsmodels inherited pinv behavior from its precursor package. However, statsmodels does not have functions to identify estimable functions from a singular covariance matrix of the parameter estimate.
We get a unique prediction for any values of the explanatory variables which is still useful if the perfect collinearity persists.
Some summary and inferential statistics like Rsquared are independent of the way unique parameters are chosen. This is sometimes convenient and used, for example, in diagnostics and specification tests where LM-test can be computed from rsquared.
To 2) What does it output as coefficients then?
The parameters estimated by Moore-Penrose inverse can be interpreted as symmetrically penalized or regularized estimates. The Moore-Penrose solution also obtains when we have Ridge Regression and the penalization weight goes to zero. (I don't remember where I read this.)
Also, in some cases with singular design, the indeterminacy only affects some parameters. Even though we have to be careful in what we infer about those parameters, other parameters might still be identified and unaffected by the perfectly collinear part.
A software package has essentially 3 options to handle singular cases
raise an exception and refuse to compute anything
drop some variables, question is which variables to drop
switch to penalized solution including generalized inverse
statsmodels picks 3 mainly because of the symmetric treatment of variables. R and Stata pick 2 in many models (where I think it's difficult to predict which variable is lost).
One reason for symmetric treatment is that it makes it easier to compare the same regression across many datasets, which will be more difficult if not always the same variable is dropped when using case 2.
That's indeed the case. As you can see here
sklearn.linear_model.LinearRegression is based on scipy.linalg.lstsq or scipy.optimize.nnls, which in turn compute the pseudoinverse of the feature matrix via SVD decomposition (they do not exploit the Normal Equation - for which you would have the mentioned issue - as it is less efficient). Moreover, observe that each sklearn.linear_model.LinearRegression's instance returns the singular values of the feature matrix into the singular_ attribute and its rank into the rank_ attribute.
A similar argument applies to statsmodels.regression.linear_model.OLS, where the fit() method of class RegressionModel uses the following:
The fit method uses the pseudoinverse of the design/exogenous variables to solve the least squares minimization.
(see here for reference).
I noticed the same thing, seems sklearn and statsmodel are pretty robust, a little too robust making you wondering how to interprete the results after all. Guess it is still up to the modeler to do due diligence to identify any collinearity between variables and eliminate unnecessary variables. Funny sklearn won't even give you pvalue, which is the most important measure out of these regression. When play with the variables, the coefficient will change, that is why I pay much more attention on pvalues.
I am aware of this parameter var_smoothing and how to tune it, but I'd like an explanation from a math/stats aspect that explains what tuning it actually does - I haven't been able to find any good ones online.
A Gaussian curve can serve as a "low pass" filter, allowing only the samples close to its mean to "pass." In the context of Naive Bayes, assuming a Gaussian distribution is essentially giving more weights to the samples closer to the distribution mean. This might or might not be appropriate depending if what you want to predict follows a normal distribution.
The variable, var_smoothing, artificially adds a user-defined value to the distribution's variance (whose default value is derived from the training data set). This essentially widens (or "smooths") the curve and accounts for more samples that are further away from the distribution mean.
I have looked over the Scikit-learn repository and found the following code and statement:
# If the ratio of data variance between dimensions is too small, it
# will cause numerical errors. To address this, we artificially
# boost the variance by epsilon, a small fraction of the standard
# deviation of the largest dimension.
self.epsilon_ = self.var_smoothing * np.var(X, axis=0).max()
In Stats, probability distribution function such as Gaussian depends on sigma^2 (variance); and the more variance between two features the less correlational and better estimator since naive Bayes as the model used is a iid (basically, it assume the feature are independent).
However, in terms computation, it is very common in machine learning that high or low values vectors or float operations can bring some errors, such as, "ValueError: math domain error". Which this extra variable may serve its purpose as a adjustable limit in case some-type numerical error occurred.
Now, it will be interesting to explore if we can use this value for further control such as avoiding over-fitting since this new self-epsilon is added into the variance(sigma^2) or standard deviations(sigma).
I have fit a logistic regression model to my data. Imagine, I have four features: 1) which condition the participant received, 2) whether the participant had any prior knowledge/background about the phenomenon tested (binary response in post-experimental questionnaire), 3) time spent on the experimental task, and 4) participant age. I am trying to predict whether participants ultimately chose option A or option B. My logistic regression outputs the following feature coefficients with clf.coef_:
[[-0.68120795 -0.19073737 -2.50511774 0.14956844]]
If option A is my positive class, does this output mean that feature 3 is the most important feature for binary classification and has a negative relationship with participants choosing option A (note: I have not normalized/re-scaled my data)? I want to ensure that my understanding of the coefficients, and the information I can extract from them, is correct so I don't make any generalizations or false assumptions in my analysis.
Thanks for your help!
You are getting to the right track there. If everything is a very similar magnitude, a larger pos/neg coefficient means larger effect, all things being equal.
However, if your data isn't normalized, Marat is correct in that the magnitude of the coefficients don't mean anything (without context). For instance you could get different coefficients by changing the units of measure to be larger or smaller.
I can't see if you've included a non-zero intercept here, but keep in mind that logistic regression coefficients are in fact odds ratios, and you need to transform them to probabilities to get something more directly interpretable.
Check out this page for a good explanation:
https://stats.idre.ucla.edu/other/mult-pkg/faq/general/faq-how-do-i-interpret-odds-ratios-in-logistic-regression/
Logistic regression returns information in log odds. So you must first convert log odds to odds using np.exp and then take odds/(1 + odds).
To convert to probabilities, use a list comprehension and do the following:
[np.exp(x)/(1 + np.exp(x)) for x in clf.coef_[0]]
This page had an explanation in R for converting log odds that I referenced:
https://sebastiansauer.github.io/convert_logit2prob/
I've been using python to experiment with sklearn's BayesianGaussianMixture (and with GaussianMixture, which shows the same issue).
I fit the model with a number of items drawn from a distribution, then tested the model with a held out data set (some from the distribution, some outside it).
Something like:
X_train = ... # 70x321 matrix
X_in = ... # 20x321 matrix of held out data points from X
X_out = ... # 20x321 matrix of data points drawn from a different distribution
model = BayesianGaussianMixture(n_components=1)
model.fit(X_train)
print(model.score_samples(X_in).mean())
print(model.score_samples(X_out).mean())
outputs:
-1334380148.57
-2953544628.45
The score_samples method returns a per-sample log likelihood of the given data, and "in" samples are much more likely than the "out" samples as expected - I'm just wondering why the absolute values are so high?
The documentation for score_samples states "Compute the weighted log probabilities for each sample" - but I'm unclear what the weights are based on.
Do I need to scale my input first? Is my input dimensionality too high? Do I need to do some additional parameter tuning? Or am I just misunderstanding what the method returns?
The weights are based on the mixture weights.
Do I need to scale my input first?
This is usually not a bad idea but I can't say not knowing more about your data.
Is my input dimensionality too high?
It seems given the amount of data you are fitting it actually is too high. Remember the curse of dimensionality. You have very few rows of data and 312 features, 1:4 ratio; that's not really going to work in practice.
Do I need to do some additional parameter tuning? Or am I just
misunderstanding what the method returns?
Your outputs are log-probabilites that are very negative. If you raise e to such a large negative magnitude you get a probability that is very close to zero. Your results actually make sense from that perspective. You may want to check the log-probability in areas where you know there is a higher probability of being in that component. You may also want to check the covariances for each component to make sure you don't have a degenerate solution, which is quite likely given the amount of data and dimensionality in this case. Before any of that, you may want to get more data or see if you can reduce the number of dimensions.
I forgot to mention a rather important point: The output is for the Density so keep that in mind too.
I have images that I am segmenting using a gaussian mixture model from scikit-learn. Some images are labeled, so I have a good bit of prior information that I would like to use. I would like to run a semi-supervised training of a mixture model, by providing some of the cluster assignments ahead of time.
From the Matlab documentation, I can see that Matlab allows initial values to be set. Are there any python libraries, especially scikit-learn approaches that would allow this?
The standard GMM does not work in a semi-supervised fashion. The initial values you mentioned is likely the initial values for the mean vectors and covariance matrices for the gaussians which will be updated by the EM algorithm.
A simple hack will be to group your labeled data based on their labels and individually estimate mean vectors and covariance matrices for them and pass these as the initial values to your MATLAB function (scikit-learn does not allow this as far as I'm aware). Hopefully this will position your Gaussians at the "correct locations". The EM algorithm will then take it from there to adjust these parameters.
The downside of this hack is that it does not guarantee that it will respect your true label assignment, hence even if a data point is assigned a particular cluster label, there is a chance that it might be re-assigned to another cluster. Also, noise in your feature vectors or labels could also cause your initial Gaussians to cover a much larger region than it is suppose to, hence wrecking havoc on the EM algorithm. Also, if you do not have sufficient data points for a particular cluster, your estimated covariance matrices might be singular, hence breaking this trick altogether.
Unless it is a must for you to use GMM to cluster your data (for e.g., you know for sure that gaussians model your data well), then perhaps you can just try the semi-supervised methods in scikit-learn . These will propagate the labels based on feature similarities to your other data point. However, I doubt this can handle large dataset as it requires the graph laplacian matrix to be built from pairs of samples, unless there is some special implementation trick to handle this in scikit-learn.