I have my own precomputed data for running AP or Kmeans in python. However when I go to run predict() as I would like to run a train() and test() on the data to see if the clusterings have a good accuracy on the class or clusters, Python tells me that predict() is not available for "precomputed" data.
Is there another way to run a train / test on clustered data in python?
Most clustering algorithms, including AP, have no well-defined way to "predict" on new data. K-means is one of the few cases simple enough to allow a "prediction" consistent with the initial clusters.
Now sklearn has this oddity of trying to squeeze everything into a supervised API. Clustering algorithms have a fit(X, y) method, but ignore y, and are supposed to have a predict method even though the algorithms don't have such a capability.
For affinity propagation, someone at some point decided to add a predict based on k-means: It always predicts the nearest center. Computing the mean only is possible with coordinate data, and hence the method fails with metric=precomputed.
If you want to replicate this behavior, computer the distances to all cluster centers, and choose the argmin, that's all. You can't fit this into the sklearn API easily with "precomputed" metrics. You could require the user to pass a distance vector to all "training" examples for the precomputed metric, but only few of them are needed...
In my opinion, I'd rather remove this method altogether:
It is not in published research on affinity propagation that I know
Affinity propagation is based on concepts of similarity ("affinity") not on distance or means
This predict will not return the same results as the points were labeled by AP, because AP is labeling points using a "propagated responsibility", rather than the nearest "center". (The current sklearn implementation may be losing this information...)
Clustering methods don't have a consistent predict anyway - it's not a requirement to have this.
If you want to do this kind of prediction, just pass the cluster centers to a nearest neighbor classifier. That is what is re-implemented here, a hidden NN classifier. So you get more flexibility if you make prediction a second (classification) step.
Note that it clustering it is not common to do any test-train split, because you don't use the labels anyway, and use only unsupervised evaluation methods (if any at all, because these have their own array of issues) if any at all - you cannot reliably do "hyperparameter optimization" here, but have to choose parameters based on experience and humans looking at the data.
Related
I am a beginner in machine learning in python, and I am working on a binary classification problem. I have implemented a logistic regression model with an average accuracy of around 75%. I have tried numerous ways to improve the accuracy of the model, such as one-hot encoding of categorical variables, scaling of the continuous variables, and I did a grid search to find the best parameters. They all failed to improve the accuracy. So, I looked into unsupervised learning methods in order to improve it.
I tried using KMeans clustering, and I set the n_clusters into 2. I trained the logistic regression model using the X_train and y_train values. After that, I tried testing the model on the training data using cross-validation but I set the cross-validation to be against the labels predicted by the KMeans:
kmeans = KMeans(n_clusters = 2)
kmeans.fit(X_train)
logreg = LogisticRegression().fit(X_train, y_train)
cross_val_score(logreg, X_train, kmeans.labels_, cv = 5)
When using the cross_val_score, the accuracy is averaging over 95%. However, when I use the .score() method:
logreg.score(X_train, kmeans.labels_)
, the score is in the 60s. My questions are:
What does the significance (or meaning) of the score that is produced when testing the model against the labels predicted by k-means?
How can I use k-means clustering to improve the accuracy of the model? I tried adding a 'cluster' column that contains the clustering labels to the training data and fit the logistic regression, but it also didn't improve the score.
Why is there a huge discrepancy between the score when evaluated via cross_val_predict and the .score() method?
I'm having a hard time understanding the context of your problem based on the snippet you provided. Strong work for providing minimal code, but in this case I feel it may have been a bit too minimal. Regardless, I'm going to read between the lines and state some relevent ideas. I'll then attempt to answer your questions more directly.
I am working on a binary classification problem. I have implemented a logistic regression model with an average accuracy of around 75%
This only tells a small amount of the story. knowing what data your classifying and it's general form is pretty vital, and accuracy doesn't tell us a lot about how innaccuracy is distributed through the problem.
Some natural questions:
Is one class 50% accurate and another class is 100% accurate? are the classes both 75% accurate?
what is the class balance? (is there more of one class than the other)?
how much overlap do these classes have?
I recommend profiling your training and testing set, and maybe running your data through TSNE to get an idea of class overlap in your vector space.
these plots will give you an idea of how much overlap your two classes have. In essence, TSNE maps a high dimensional X to a 2d X while attempting to preserve proximity. You can then plot your flagged Y values as color and the 2d X values as points on a grid to get an idea of how tightly packed your classes are in high dimensional space. In the image above, this is a very easy classification problem as each class exists in it's own island. The more these islands mix together, the harder classification will be.
did a grid search to find the best parameters
hot take, but don't use grid search, random search is better. (source Artificial Intelligence by Jones and Barlett). Grid search repeats too much information, wasting time re-exploring similar parameters.
I tried using KMeans clustering, and I set the n_clusters into 2. I trained the logistic regression model using the X_train and y_train values. After that, I tried testing the model on the training data using cross-validation but I set the cross-validation to be against the labels predicted by the KMeans:
So, to rephrase, you trained your model to predict an output given some input, then tested how it performed predicting the same data and got 75%. This is called training accuracy (as opposed to validation or test accuracy). A low training accuracy is indicative of one of two things:
there's a lot of overlap between your classes. If this is the case, I would look into feature engineering. Find a vector space which better segregates the two classes.
there's not a lot of overlap, but the front between the two classes is complex. You need a model with more parameters to segregate your two classes.
model complexity isn't free though. See the curse of dimensionality and overfitting.
ok, answering more directly
these accuracy scores mean your model isn't complex enough to learn the problem, or there's too much overlap between the two classes to see a better accuracy.
I wouldn't use k-means clustering to try to improve this. k-means attempts to find cluster information based on location in a vector space, but you already have flagged data y_train so you already know which clusters data should belong in. Try modifying X_train in some way to get better segregation, or try a more complex model. you can use things like k-means or TSNE to check your transformed X_train for better segregation, but I wouldn't use them directly. Obligatory reminder that you need to test and validate with holdout data. see another answer I provided for more info.
I'd need more code to figure that one out.
p.s. welcome to stack overflow! Keep at it.
The concept of KNN is to find the nearest data points to the required data.
therefore there is no math or processes before testing the model.
all it does is finding closest K points which mean no training process.
if this is right, then what happens in the training process for KNN in python??
from sklearn.neighbors import KNeighborsClassifier
classifier = KNeighborsClassifier(n_neighbors=5)
classifier.fit(X_train, y_train)
Then something happen in the background when fit gets called.
What is that happening if the process requires no calculations
KNN is not quite a specific algorithm on itself, but rather a method that you can implement in several ways. The idea behind nearest neighbors is to select one or more examples from the training data to decide the predicted value for the sample at hand. The simplest way to do that is to simply iterate through the whole dataset and pick the closest data points from the training dataset. In that case, you could skip the fitting step, or you could see the fitting as the production of a callable function that runs that loop. Even in that case, is you are using a library like scikit-learn, it is useful to maintain a similar interface to all predictors, so you can write generic code for them (e.g. training code independent from the specific algorithm used).
However, you can do smarter things for KNN too. In scikit-learn, you will see that KNeighborsClassifier implements three different algorithms. One is brute force, which is just traversing the whole dataset as described, but you also have BallTree (wiki) and KDTree (wiki). These are data structures that can accelerate the search for nearest neighbors, but they need to be constructed in advance from the data. So the fitting step here is building the data structure that will help you find the nearest neighbors.
I'm studing machine learning from here and the course uses 'scikit learn' from regression - https://www.udemy.com/machinelearning/
I can see that for some training regression algorithms, the author uses feature scaling and for some he doesn't because some 'scikit learn' regression algorithms take care of feature scaling by themselves.
How to know in which training algorithm we need to do feature scaling and where we don't need to ?
No machine learning technique needs feature scaling, for some algoirthms scaled inputs make the optimizing easier on the computer which results in faster training time.
Typically, algorithms that leverage distance or assume normality benefit from feature scaling. https://medium.com/greyatom/why-how-and-when-to-scale-your-features-4b30ab09db5e
It depends on the algorithm you are using and your dataset.
Support Vector Machines (SVM), these models converge faster if you scale your features . The main advantage of scaling is to avoid attributes in greater numeric ranges dominating those in smaller numeric ranges
In K-means clustering, you find out the Euclidean distance for clustering different data points together. Thus it seems to be a good reason to scale your features so that the centroid doesn't get much affected by the large or abnormal values.
In case of regression, scaling your features will not be of much help since the relation of coefficients between original dataset and the relation of coefficients between scaled dataset will be the same.
In case of Decision Trees, they don't usually require feature scaling.
In case of models which have learning rates involved and are using gradient descent, the input scale does effect the gradients. So feature scaling would be considered in this case.
A very simple answer. Some algorithm does the feature scaling even if you don't and some do not. So, if the algorithm does not, you need to manually scale the features.
You can google which algorithm does the feature scaling, but its good to be safe by manually scaling the feature. Always make sure, the features are scaled, otherwise, the algorithm would give output offset to ideal.
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.
I would like some suggestion on the best clusterization technique to be used, using python and scikits.learn. Our data comes from a Phenotype Microarray, which measures the metabolism activity of a cell on various substrates over time. The output are a series of sigmoid curves for which we extract a series of curve parameters through a fitting to a sigmoid function.
We would like to "rank" this activity curves through clusterization, using a fixed number of clusters. For now we are using the k-means algorithm provided by the package, with (init='random', k=10, n_init=100, max_iter=1000). The input is a matrix with n_samples and 5 parameters for each sample. The number of samples can vary, but it is usually around several thousands (i.e. 5'000). The clustering seems efficient and effective, but I would appreciate any suggestion on different methods or on the best way to perform an assessment of the clustering quality.
Here a couple of diagrams that may help:
the scatterplot of the input parameters (some of them are quite correlated), the color of the single samples is relative to the assigned cluster.
the sigmoid curves from which the input parameters have been extracted, whose color is relative to their assigned cluster
EDIT
Below some elbow plots and the silhouette score for each number of cluster.
Have you noticed the striped pattern in your plots?
This indicates that you didn't normalize your data good enough.
"Area" and "Height" are highly correlated and probably on the largest scale. All the clustering happened on this axis.
You absolutely must:
perform careful preprocessing
check that your distance functions produce a meaningful (to you, not just the computer) notion of similarity
reality-check your results, and check that they aren't too simple, determined e.g. by a single attribute
Don't blindly follow the numbers. K-means will happily produce k clusters no matter what data you give. It just optimizes some number. It's up to you to check that the results are useful, and analyze what their semantic meaning is - and it might well be that it just is mathematically a local optimum, but meaningless for your task.
For 5000 samples, all methods should work without problem.
The is a pretty good overview here.
One thing to consider is whether you want to fix the number of clusters or not.
See the table for possible choices of the clustering algorithm depending on that.
I think spectral clustering is a pretty good method. You can use it for example together with the RBF kernel. You have to adjust gamma, though, and possibly restrict connectivity.
Choices that don't need n_clusters are WARD and DBSCAN, also solid choices.
You can also consult this chart of my personal opinion which I can't find the link to in the scikit-learn docs...
For judging the result: If you have no ground truth of any kind (which I imagine you don't have if this is exploratory) there is no good measure [yet] (in scikit-learn).
There is one unsupervised measure, silhouette score, but afaik that favours very compact clusters as found by k-means.
There are stability measures for clusters which might help, though they are not implemented in sklearn yet.
My best bet would be to find a good way to inspect the data and visualize the clustering.
Have you tried PCA and thought about manifold learning techniques?