Force centroid initialization to array in k-means with sklearn - python

I am working on an anomaly detection project, and for that I have embeddings which contain features from images (adversarial autoencoder model). Now I want to interpret these embeddings with PCA and k-means. I need to find certain embeddings of features in the images that allow me to distinguish between two datasets of images.
With scikit-learn, k-means is pretty easy, but the centroid initialization is almost always done randomly. I already know the means of the datasets I want to apply k-means to, so no random initialization is needed. How can I force the sklearn k-means function to initialize the centroids to an array of means?
The initilialization can be done by passing of through the init parameter, but the only examples on the sklearn documentation site use init='k-means++'. The library source code doesn't have an example either

The documentation states that you can pass an array-like as init argument when calling the function
"[...] init{‘k-means++’, ‘random’}, callable or array-like of shape (n_clusters, n_features), default=’k-means++’
Method for initialization:", (https://scikit-learn.org/stable/modules/generated/sklearn.cluster.KMeans.html) meaning something like
your_centroids = np.random.randn(8, 3)
k_means = sklearn.cluster.KMeans(n_clusters=8, init=your_centroids)
should work (not tested).

Related

fit() vs fit_predict() metthods in sklearn KMeans

There are two methods when we make a model on sklearn.cluster.KMeans. First is fit() and other is fit_predict(). My understanding is that when we use fit() method on KMeans model, it gives an attribute labels_ which basically holds the info on which observation belong to which cluster. fit_predict() also have labels_ attribute.
So my question are,
If fit() fulfills the need then why their is fit_predict()?
Are fit() and fit_predict() interchangeable while writing code?
KMeans is just one of the many models that sklearn has, and many share the same API. The basic functions ae fit, which teaches the model using examples, and predict, which uses the knowledge obtained by fit to answer questions on potentially new values.
KMeans will automatically predict the cluster of all the input data during the training, because doing so is integral to the algorithm. It keeps them around for efficiency, because predicting the labels for the original dataset is very common. Thus, fit_predict adds very little: it calls fit, then returns .labels_. fit_predict is just a convenience method that calls fit, then returns the labels of the training dataset. (fit_predict doesn't have a labels_ attribute, it just gives you the labels.)
However, if you want to train your model on one set of data and then use this to quickly (and without changing the established cluster boundaries) get an answer for a data point that was not in the original data, you would need to use predict, not fit_predict.
In other models (for example sklearn.neural_network.MLPClassifier), training can be a very expensive operation so you may not want to re-train a model every time you want to predict something; also, it may not be a given that the prediction result is generated as a part of the prediction. Or, as discussed above, you just don't want to change the model in response to new data. In those cases, you cannot get predictions from the result of fit: you need to call predict with the data you want to get a prediction on.
Also note that labels_ is marked with an underscore, a Python convention for "don't touch this, it's private" (in absence of actual access control). Whenever possible, you should use the established API instead.
In scikit-learn, there are similar things such as fit and fit_transform.
Fit and predict or labels_ are essential for clustering.
Thus fit_predict is just efficient code, and its result is the same as the result from fit and predict (or labels).
In addition, the fitted clustering model is used only once when determining cluster labels of samples.

Custom Criterion for DecisionTreeRegressor in sklearn

I want to use a DecisionTreeRegressor for multi-output regression, but I want to use a different "importance" weight for each output (e.g. predicting y1 accurately is twice as important as predicting y2).
Is there a way of including these weights directly in the DecisionTreeRegressor of sklearn? If not, how can I create a custom MSE criterion with different weights for each output in sklearn?
I am afraid you can only provide one weight-set when you fit
https://scikit-learn.org/stable/modules/generated/sklearn.tree.DecisionTreeRegressor.html#sklearn.tree.DecisionTreeRegressor.fit
And the more disappointing thing is that since only one weight-set is allowed, the algorithms in sklearn is all about one weight-set.
As for custom criterion:
There is a similar issue in scikit-learn
https://github.com/scikit-learn/scikit-learn/issues/17436
Potential solution is to create a criterion class mimicking the existing one (e.g. MAE) in https://github.com/scikit-learn/scikit-learn/blob/master/sklearn/tree/_criterion.pyx#L976
However, if you see the code in detail, you will find that all the variables about weights are "one weight-set", which is unspecific to the tasks.
So to customize, you may need to hack a lot of code, including:
hacking the fit function to accept a 2D array of weights
https://github.com/scikit-learn/scikit-learn/blob/master/sklearn/tree/_classes.py#L142
Bypassing the checking (otherwise continue to hack...)
Modify tree builder to allow the weights
https://github.com/scikit-learn/scikit-learn/blob/master/sklearn/tree/_tree.pyx#L111
It is terrible, there are a lot of related variable, you should change double to double*
Modify Criterion class to accept a 2-D array of weights
https://github.com/scikit-learn/scikit-learn/blob/master/sklearn/tree/_criterion.pyx#L976
In init, reset and update, you have to keep attributions such as self.weighted_n_node_samples specific to outputs (tasks).
TBH, I think it is really difficult to implement. Maybe we need to raise an issue for scikit-learn group.

How to make user-defined callable weight function for sklearn knn?

I am trying to make custom weights for Sklearn KNN classifier, similar as here.
In documentation is just briefly mentioned that you can set custom weights as a user-defined function which accepts an array of distances, and returns an array of the same shape containing the weights. here.
How can I make that function for squared distance or linear weights?
I went trough countless pages of SO, but without any luck.
Is there a walkthrough or correct example?

How to analyse 3d mesh data(in .stl) by TensorFlow

I try to write an script in python for analyse an .stl data file(3d geometry) and say which model is convex or concave and watertight and tell other properties...
I would like to use and TensorFlow, scikit-learn or other machine learning library. Create some database with examples of objects with tags and in future add some more examples and just re-train model for better results.
But my problem is: I don´t know how to recalculate or restructure 3d data for working in ML libraries. I have no idea.
Thank you for your help.
You have to first extract "features" out of your dataset. These are fixed-dimension vectors. Then you have to define labels which define the prediction. Then, you have to define a loss function and a neural network. Put that all together and you can train a classifier.
In your example, you would first need to extract a fixed dimension vector out of an object. For instance, you could extract the object and project it on a fixed support on the x, y, and z dimensions. That defines the features.
For each object, you'll need to label whether it's convex or concave. You can do that by hand, analytically, or by creating objects analytically that are known to be concave or convex. Now you have a dataset with a lot of sample pairs (object, is-concave).
For the loss function, you can simply use the negative log-probability.
Finally, a feed-forward network with some convoluational layers at the bottom is probably a good idea.

Supervised Dimensionality Reduction for Text Data in scikit-learn

I'm trying to use scikit-learn to do some machine learning on natural language data. I've got my corpus transformed into bag-of-words vectors (which take the form of a sparse CSR matrix) and I'm wondering if there's a supervised dimensionality reduction algorithm in sklearn capable of taking high-dimensional, supervised data and projecting it into a lower dimensional space which preserves the variance between these classes.
The high-level problem description is that I have a collection of documents, each of which can have multiple labels on it, and I want to predict which of those labels will get slapped on a new document based on the content of the document.
At it's core, this is a supervised, multi-label, multi-class problem using a sparse representation of BoW vectors. Is there a dimensionality reduction technique in sklearn that can handle that sort of data? Are there other sorts of techniques people have used in working with supervised, BoW data in scikit-learn?
Thanks!
I am a bit confused by your question. In my experience, dimensionality reduction is never really supervised... but it seems that what you want is some sort of informed feature selection, which is impossible to do before the classification is done. In other words, you cannot know which features are more informative before your classifier is trained and validated.
However, reducing the size and complexity of your data is always good, and you have various ways to do it with text data. The applicability and performance depends on the type of vectors you have (frequency counts, tfidf) and you will always have to determine the number of dimensions (components) you want in your output. The implementations in scikit-learn are mostly in the decomposition module.
The most popular method in Natural Language Processing is Singular Value Decomposition (SVD), which is at the core of Latent Semantic Analysis (LSA, also LSI). Staying with scikit-learn, you can simply apply TruncatedSVD() on your data. A similar method is Non-negative matrix factorization, implemented in scikit-learn as NMF().
An increasingly popular approach uses transformation by random projections, Random Indexing. You can do this in scikit-learn with the functions in random_projection.
As someone pointed out in another answer, Latent Dirichlet Allocation is also an alternative, although it is much slower and computationally more demanding than the methods above. Besides, it is at the time of writing unavailable in scikit-learn.
If all you want is to simplify your data in order to feed it to a classifier, I would suggest SVD with n_components between 100 and 500, or random projection with n_components between 500 and 2000 (common values from the literature).
If you are interested in using the reduced dimensions as some sort of classification/clustering already (people call this topic extraction, although you are really not extracting topics, rather latent dimensions), then LDA might be better option. Beware, it is slow and it only takes pure frequency counts (no tfidf). And the number of components is a parameter that you have to determine in advance (no estimation possible).
Returning to your problem, I would make a sckit-learn pipeline with a vectorizer, dimensionality reduction options and classifier and would carry out a massive parameter search. In this way, you will see what gives you best results with the label set you have.
You can use latent dirichlet allocation (here's the wiki) to discover the topics in your documents. For the assignment of a label to a document, you can use the conditional probability distribution for a document label (given the distribution over the topics in your document). If you have labels for your documents already, then you just need to learn the CPD, which is trivial. Unfortunately, scikit-learn does not have an LDA implementation, but gensim does.
PS: Here's another paper that may help. If you're not very well versed in statistical inference/learning or machine learning, I suggest that your start here (note: it's still assumes a high level of mathematical maturity).
Several existing scikit modules do something similar to what you asked for.
Linear Discriminant Analysis is probably closest to what you asked for. It find a projection of the data that maximizes the distance between the class centroids relative to the projected variances.
Cross decomposition includes methods like Partial Least Squares which fit linear regression models for multidimentional targets via a projection through a lower dimentonial intermediate space. It is a lot like a single hidden layer neural net without the sigmoids.
These are linear regression methods, but you could apply a 0-1 encoding to you target signal
and use these models anyway.
You could use an L1 regularized classifier like LogisticRegression or SGDClassifier to do feature selection. RandomizedLogisticRegression combines this with bootstrapping get a more stable feature set.
Try ISOMAP. There's a super simple built-in function for it in scikits.learn. Even if it doesn't have some of the preservation properties you're looking for, it's worth a try.
Use a multi-layer neural net for classification. If you want to see what the representation of the input is in the reduced dimension, look at the activations of the hidden layer. The role of the hidden layer is by definition optimised to distinguish between the classes, since that's what's directly optimised when the weights are set.
You should remember to use a softmax activation on the output layer, and something non-linear on the hidden layer (tanh or sigmoid).

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