Python: Single linkage clustering algorithm - python

I am new to Python and I am looking for an example of a naive, simple single linkage clustering python algorithm that is based on creating a proximity matrix and removing nodes from that. I know that there are packages such as numpy but I would rather avoid them.
I have searched online but couldn't find any code simple enough to be able to understand in order to replicate it myself afterwards.
Begin with the disjoint clustering having level L(0) = 0 and sequence number m = 0.
Find the most similar pair of clusters in the current clustering, say pair (r), (s), according to d[(r),(s)] = min d[(i),(j)] where the minimum is over all pairs of clusters in the current clustering.
Increment the sequence number: m = m + 1. Merge clusters (r) and (s) into a single cluster to form the next clustering m. Set the level of this clustering to L(m) = d[(r),(s)]
Update the proximity matrix, D, by deleting the rows and columns corresponding to clusters (r) and (s) and adding a row and column corresponding to the newly formed cluster. The proximity between the new cluster, denoted (r,s) and old cluster (k) is defined as d[(k), (r,s)] = min d[(k),(r)], d[(k),(s)].
If all objects are in one cluster, stop. Else, go to step 2.
These are the steps as described in wikipedia. I have created the distance matrix but not sure how to proceed form there.
This is what I have so far:
comparing
def comparison(protein1, protein2):
l = [i for i in range(len(protein1)) if protein1[i] != protein2[i]]
return len(l)
creating the matrix
def matrix (r1,r2):
r = []
for p1 in proteins:
r2 = []
for p2 in proteins:
r2 += [comparison(p1, p2)]
r += [r2]
return r
These are the sequences I am trying to compare:
seqlist = { "Human": "MGDVEKGKKIFIMKCSQCHTVEKGGKHKTGPNLHG", "Chimpanzee": "MGDVEKGKKIFIMKCSQCHTVEKGGKHKTGPNLHG", "Western tarsier":"MGDVEKGKKIFVQKCAQCHTVEKGGKHKTGXNLHG", "Mouse": "MGDAEAGKKIFVQKCAQCHTVEKGGKHKTGPNLWG", "Rabbit": "MGDVEKGKKIFVQKCAQCHTVEKGGKHKTGPNLHG", "Dog": "MGDVEKGKKIFVQKCAQCHTVEKGGKHKTGPNLHG", "Pig": "MGDVEKGKKIFVQKCAQCHTVEKGGKHKTGPNLHG", "Snapping turtle":"MGDVEKGKKIFVQKCAQCHTVEKGGKHKTGPNLNG", "Alligator": "MGDVEKGKKIFVQKCAQCHTVEKGGKHKTGPNLHG", "Honeybee": "AGDPEKGKKIFVQKCAQCHTIESGGKHKVGPNLYG", }

You should look at the package scipy which has several hierarchical clustering algorithms implemented (see scipy.cluster.hierarchy). Look for the function pdist in the scipy.spatial module.
You should be able to get lots of nice usage examples from there.
See http://docs.scipy.org/doc/scipy/reference/cluster.hierarchy.html

Related

Find 10 closest points in decreasing order

I am trying to find the distance between a point and other 40,000 points.
Each point is a 300 dimension vector.
I am able to find the closes point. How do I find the 10 nearest points in decreasing order?
Function for closest point:
from scipy.spatial import distance
def closest_node(node,df):
closest_index = distance.cdist([node],df.feature.tolist()).argmin()
return pd.Series([df.title.tolist([closest_index],df.id.tolist()[closest_index]])
This command returns the closest title and id:
df3[["closest_title","closest_id"]]=df3.feature.apply(lambda row: closest_node(row,df2))
df2- pandas dataframe of 40,000 points (each 300 dimension)
How do I return the title and index for the 10 closest points
Thanks
Just slice the sorted distance matrix for the top 10 nodes.
Something like this:
from scipy.spatial import distance
# Find the query node
query_node = df.iloc[10] ## Not sure what you're looking for
# Find the distance between this node and everyone else
euclidean_distances = df.apply(lambda row: distance.euclidean(row, query_node), axis=1)
# Create a new dataframe with distances.
distance_frame = pandas.DataFrame(data={"dist": euclidean_distances, "idx": euclidean_distances.index})
distance_frame.sort("dist", inplace=True)
# nodes
smallest_dist_ixs = distance_frame.iloc[1:10]["idx"]
most_similar_nodes = df.iloc[int(smallest_dist_ixs)]
My assumption based on the word 'title' you have used here, and the choice of 300 dimensional vectors, is that these are word or phrase vectors.
Gensim actually has a manner to get the top N number of similar words based on this idea, which is reasonably fast.
https://tedboy.github.io/nlps/generated/generated/gensim.models.Word2Vec.most_similar.html
>>> trained_model.most_similar(positive=['woman', 'king'], negative=['man'])
[('queen', 0.50882536), ...]
For something slightly different, this is also slightly similar to the traveling salesman problem (TSP) if you want to get shortest paths between all points, and then simply slice out the first 10 'cities'.
Google has a pretty simple and quick python implementation with OR-Tools here: https://developers.google.com/optimization/routing/tsp.
As I don't know your complete code of have a sample of data, here would be my suggestion:
Instead of using ".argmin()" just sort your list by distance and then return the first ten elements of the sorted list. Then find their indices like you're already doing it.

Pairwise Earth Mover Distance across all documents (word2vec representations)

Is there a library that will take a list of documents and en masse compute the nxn matrix of distances - where the word2vec model is supplied? I can see that genism allows you to do this between two documents - but I need a fast comparison across all docs. like sklearns cosine_similarity.
The "Word Mover's Distance" (earth-mover's distance applied to groups of word-vectors) is a fairly involved optimization calculation dependent on every word in each document.
I'm not aware of any tricks that would help it go faster when calculating many at once – even many distances to the same document.
So the only thing needed to calculate pairwise distances are nested loops to consider each (order-ignoring unique) pairing.
For example, assuming your list of documents (each a list-of-words) is docs, a gensim word-vector model in model, and numpy imported as np, you could calculate the array of pairwise distances D with:
D = np.zeros((len(docs), len(docs)))
for i in range(len(docs)):
for j in range(len(docs)):
if i == j:
continue # self-distance is 0.0
if i > j:
D[i, j] = D[j, i] # re-use earlier calc
D[i, j] = model.wmdistance(docs[i], docs[j])
It may take a while, but you'll then have all pairwise distances in array D.
On top of the accepted answer you may want to use the faster wmd library wmd-relax.
The example then could be adjusted to:
D[i, j] = docs[i].similarity(docs[j])

fast comparison of large amount of list of lists

Comparing list of lists has been posted about before but the python environment that I am working in cannot fully integrate all the methods and classes in numpy. I cannot import pandas either.
I am trying to compare lists within a big list and come up with roughly 8-10 lists that approximate all the other lists in the big list.
The approach I have works fine if I have <50 lists in the big list. However, I am trying to compare at least 20k lists and ideally 1million+. I am currently looking into itertools. What might be the fastest, most efficient approach for large data sets without using numpy or pandas?
I am able to use some of the methods and classes in numpy but not all. For example, numpy.allclose and numpy.all do not work properly and that is because of the environment that I am working in.
global rel_tol, avg_lists
rel_tol=.1
avg_lists=[]
#compare the lists in the big list and output ~8-10 lists that approximate the all the lists in the big list
for j in range(len(big_list)):
for k in range(len(big_list)):
array1=np.array(big_list[j])
array2=np.array(big_list[k])
if j!=k:
#if j is not k:
diff=np.subtract(array1, array2)
abs_diff=np.absolute(diff)
#cannot use numpy.allclose
#if the deviation for the largest value in the array is < 10%
if np.amax(abs_diff)<= rel_tol and big_list[k] not in avg_lists:
cntr+=1
avg_lists.append(big_list[k])
Fundamentally, it looks like what you're aiming at is a clustering operation (i.e. representing a set of N points via K < N cluster centers). I would suggest a K-Means clustering approach, where you increase K until the size of your clusters is below your desired threshold.
I'm not sure what you mean by "cannot fully integrate all the methods and classes in numpy", but if scikit-learn is available you could use its K-means estimator. If that's not possible, a simple version of the K-means algorithm is relatively easy to code from scratch, and you might use that.
Here's a k-means approach using scikit-learn:
# 100 lists of length 10 = 100 points in 10 dimensions
from random import random
big_list = [[random() for i in range(10)] for j in range(100)]
# compute eight representative points
from sklearn.cluster import KMeans
model = KMeans(n_clusters=8)
model.fit(big_list)
centers = model.cluster_centers_
print(centers.shape) # (8, 10)
# this is the sum of square distances of your points to the cluster centers
# you can adjust n_clusters until this is small enough for your purposes.
sum_sq_dists = model.inertia_
From here you can e.g. find the closest point in each cluster to its center and treat this as the average. Without more detail of the problem you're trying to solve, it's hard to say for sure. But a clustering approach like this will be the most efficient way to solve a problem like the one you stated in your question.

Clustering using k-means in python

I have a document d1 consisting of lines of form user_id tag_id.
There is another document d2 consisting of tag_id tag_name
I need to generate clusters of users with similar tagging behaviour.
I want to try this with k-means algorithm in python.
I am completely new to this and cant figure out how to start on this.
Can anyone give any pointers?
Do I need to first create different documents for each user using d1 with his tag vocabulary?
And then apply k-means algorithm on these documents?
There are like 1 million users in d1. I am not sure I am thinking in right direction, creating 1 million files ?
Since the data you have is binary and sparse (in particular, not all users have tagged all documents, right)? So I'm not at all convinced that k-means is the proper way to do this.
Anyway, if you want to give k-means a try, have a look at the variants such as k-medians (which won't allow "half-tagging") and convex/spherical k-means (which supposedly works better with distance functions such as cosine distance, which seems a lot more appropriate here).
As mentioned by #Jacob Eggers, you have to denormalize the data to form the matrix which is a sparse one indeed.
Use SciPy package in python for k means. See
Scipy Kmeans
for examples and execution.
Also check Kmeans in python (Stackoverflow) for more information in python kmeans clustering.
First you need to denormalize the data so that you have one file like this:
userid tag1 tag2 tag3 tag4 ....
0001 1 0 1 0 ....
0002 0 1 1 0 ....
0003 0 0 1 1 ....
Then you need to loop through the k-means algorithm. Here is matlab code from the ml-class:
% Initialize centroids
centroids = kMeansInitCentroids(X, K);
for iter = 1:iterations
% Cluster assignment step: Assign each data point to the
% closest centroid. idx(i) corresponds to cˆ(i), the index
% of the centroid assigned to example i
idx = findClosestCentroids(X, centroids);
% Move centroid step: Compute means based on centroid
% assignments
centroids = computeMeans(X, idx, K);
end
For sparse k-means, see the examples under
scikit-learn clustering.
About how many ids are there, how many per user on average,
how many clusters are you looking for ? Even rough numbers,
e.g. 100k ids, av 10 per user, 100 clusters,
may lead to someone who's done clustering in that range
(or else to back-of-the-envelope "impossible").
MinHash
may be better suited for your problem than k-means;
see chapter 3, Finding Similar Items,
of Ullman, Mining Massive Datasets;
also SO questions/tagged/similarity+algorithm+python.

Weighted random selection with and without replacement

Recently I needed to do weighted random selection of elements from a list, both with and without replacement. While there are well known and good algorithms for unweighted selection, and some for weighted selection without replacement (such as modifications of the resevoir algorithm), I couldn't find any good algorithms for weighted selection with replacement. I also wanted to avoid the resevoir method, as I was selecting a significant fraction of the list, which is small enough to hold in memory.
Does anyone have any suggestions on the best approach in this situation? I have my own solutions, but I'm hoping to find something more efficient, simpler, or both.
One of the fastest ways to make many with replacement samples from an unchanging list is the alias method. The core intuition is that we can create a set of equal-sized bins for the weighted list that can be indexed very efficiently through bit operations, to avoid a binary search. It will turn out that, done correctly, we will need to only store two items from the original list per bin, and thus can represent the split with a single percentage.
Let's us take the example of five equally weighted choices, (a:1, b:1, c:1, d:1, e:1)
To create the alias lookup:
Normalize the weights such that they sum to 1.0. (a:0.2 b:0.2 c:0.2 d:0.2 e:0.2) This is the probability of choosing each weight.
Find the smallest power of 2 greater than or equal to the number of variables, and create this number of partitions, |p|. Each partition represents a probability mass of 1/|p|. In this case, we create 8 partitions, each able to contain 0.125.
Take the variable with the least remaining weight, and place as much of it's mass as possible in an empty partition. In this example, we see that a fills the first partition. (p1{a|null,1.0},p2,p3,p4,p5,p6,p7,p8) with (a:0.075, b:0.2 c:0.2 d:0.2 e:0.2)
If the partition is not filled, take the variable with the most weight, and fill the partition with that variable.
Repeat steps 3 and 4, until none of the weight from the original partition need be assigned to the list.
For example, if we run another iteration of 3 and 4, we see
(p1{a|null,1.0},p2{a|b,0.6},p3,p4,p5,p6,p7,p8) with (a:0, b:0.15 c:0.2 d:0.2 e:0.2) left to be assigned
At runtime:
Get a U(0,1) random number, say binary 0.001100000
bitshift it lg2(p), finding the index partition. Thus, we shift it by 3, yielding 001.1, or position 1, and thus partition 2.
If the partition is split, use the decimal portion of the shifted random number to decide the split. In this case, the value is 0.5, and 0.5 < 0.6, so return a.
Here is some code and another explanation, but unfortunately it doesn't use the bitshifting technique, nor have I actually verified it.
A simple approach that hasn't been mentioned here is one proposed in Efraimidis and Spirakis. In python you could select m items from n >= m weighted items with strictly positive weights stored in weights, returning the selected indices, with:
import heapq
import math
import random
def WeightedSelectionWithoutReplacement(weights, m):
elt = [(math.log(random.random()) / weights[i], i) for i in range(len(weights))]
return [x[1] for x in heapq.nlargest(m, elt)]
This is very similar in structure to the first approach proposed by Nick Johnson. Unfortunately, that approach is biased in selecting the elements (see the comments on the method). Efraimidis and Spirakis proved that their approach is equivalent to random sampling without replacement in the linked paper.
Here's what I came up with for weighted selection without replacement:
def WeightedSelectionWithoutReplacement(l, n):
"""Selects without replacement n random elements from a list of (weight, item) tuples."""
l = sorted((random.random() * x[0], x[1]) for x in l)
return l[-n:]
This is O(m log m) on the number of items in the list to be selected from. I'm fairly certain this will weight items correctly, though I haven't verified it in any formal sense.
Here's what I came up with for weighted selection with replacement:
def WeightedSelectionWithReplacement(l, n):
"""Selects with replacement n random elements from a list of (weight, item) tuples."""
cuml = []
total_weight = 0.0
for weight, item in l:
total_weight += weight
cuml.append((total_weight, item))
return [cuml[bisect.bisect(cuml, random.random()*total_weight)] for x in range(n)]
This is O(m + n log m), where m is the number of items in the input list, and n is the number of items to be selected.
I'd recommend you start by looking at section 3.4.2 of Donald Knuth's Seminumerical Algorithms.
If your arrays are large, there are more efficient algorithms in chapter 3 of Principles of Random Variate Generation by John Dagpunar. If your arrays are not terribly large or you're not concerned with squeezing out as much efficiency as possible, the simpler algorithms in Knuth are probably fine.
It is possible to do Weighted Random Selection with replacement in O(1) time, after first creating an additional O(N)-sized data structure in O(N) time. The algorithm is based on the Alias Method developed by Walker and Vose, which is well described here.
The essential idea is that each bin in a histogram would be chosen with probability 1/N by a uniform RNG. So we will walk through it, and for any underpopulated bin which would would receive excess hits, assign the excess to an overpopulated bin. For each bin, we store the percentage of hits which belong to it, and the partner bin for the excess. This version tracks small and large bins in place, removing the need for an additional stack. It uses the index of the partner (stored in bucket[1]) as an indicator that they have already been processed.
Here is a minimal python implementation, based on the C implementation here
def prep(weights):
data_sz = len(weights)
factor = data_sz/float(sum(weights))
data = [[w*factor, i] for i,w in enumerate(weights)]
big=0
while big<data_sz and data[big][0]<=1.0: big+=1
for small,bucket in enumerate(data):
if bucket[1] is not small: continue
excess = 1.0 - bucket[0]
while excess > 0:
if big==data_sz: break
bucket[1] = big
bucket = data[big]
bucket[0] -= excess
excess = 1.0 - bucket[0]
if (excess >= 0):
big+=1
while big<data_sz and data[big][0]<=1: big+=1
return data
def sample(data):
r=random.random()*len(data)
idx = int(r)
return data[idx][1] if r-idx > data[idx][0] else idx
Example usage:
TRIALS=1000
weights = [20,1.5,9.8,10,15,10,15.5,10,8,.2];
samples = [0]*len(weights)
data = prep(weights)
for _ in range(int(sum(weights)*TRIALS)):
samples[sample(data)]+=1
result = [float(s)/TRIALS for s in samples]
err = [a-b for a,b in zip(result,weights)]
print(result)
print([round(e,5) for e in err])
print(sum([e*e for e in err]))
The following is a description of random weighted selection of an element of a
set (or multiset, if repeats are allowed), both with and without replacement in O(n) space
and O(log n) time.
It consists of implementing a binary search tree, sorted by the elements to be
selected, where each node of the tree contains:
the element itself (element)
the un-normalized weight of the element (elementweight), and
the sum of all the un-normalized weights of the left-child node and all of
its children (leftbranchweight).
the sum of all the un-normalized weights of the right-child node and all of
its chilren (rightbranchweight).
Then we randomly select an element from the BST by descending down the tree. A
rough description of the algorithm follows. The algorithm is given a node of
the tree. Then the values of leftbranchweight, rightbranchweight,
and elementweight of node is summed, and the weights are divided by this
sum, resulting in the values leftbranchprobability,
rightbranchprobability, and elementprobability, respectively. Then a
random number between 0 and 1 (randomnumber) is obtained.
if the number is less than elementprobability,
remove the element from the BST as normal, updating leftbranchweight
and rightbranchweight of all the necessary nodes, and return the
element.
else if the number is less than (elementprobability + leftbranchweight)
recurse on leftchild (run the algorithm using leftchild as node)
else
recurse on rightchild
When we finally find, using these weights, which element is to be returned, we either simply return it (with replacement) or we remove it and update relevant weights in the tree (without replacement).
DISCLAIMER: The algorithm is rough, and a treatise on the proper implementation
of a BST is not attempted here; rather, it is hoped that this answer will help
those who really need fast weighted selection without replacement (like I do).
This is an old question for which numpy now offers an easy solution so I thought I would mention it. Current version of numpy is version 1.2 and numpy.random.choice allows the sampling to be done with or without replacement and with given weights.
Suppose you want to sample 3 elements without replacement from the list ['white','blue','black','yellow','green'] with a prob. distribution [0.1, 0.2, 0.4, 0.1, 0.2]. Using numpy.random module it is as easy as this:
import numpy.random as rnd
sampling_size = 3
domain = ['white','blue','black','yellow','green']
probs = [.1, .2, .4, .1, .2]
sample = rnd.choice(domain, size=sampling_size, replace=False, p=probs)
# in short: rnd.choice(domain, sampling_size, False, probs)
print(sample)
# Possible output: ['white' 'black' 'blue']
Setting the replace flag to True, you have a sampling with replacement.
More info here:
http://docs.scipy.org/doc/numpy/reference/generated/numpy.random.choice.html#numpy.random.choice
We faced a problem to randomly select K validators of N candidates once per epoch proportionally to their stakes. But this gives us the following problem:
Imagine probabilities of each candidate:
0.1
0.1
0.8
Probabilities of each candidate after 1'000'000 selections 2 of 3 without replacement became:
0.254315
0.256755
0.488930
You should know, those original probabilities are not achievable for 2 of 3 selection without replacement.
But we wish initial probabilities to be a profit distribution probabilities. Else it makes small candidate pools more profitable. So we realized that random selection with replacement would help us – to randomly select >K of N and store also weight of each validator for reward distribution:
std::vector<int> validators;
std::vector<int> weights(n);
int totalWeights = 0;
for (int j = 0; validators.size() < m; j++) {
int value = rand() % likehoodsSum;
for (int i = 0; i < n; i++) {
if (value < likehoods[i]) {
if (weights[i] == 0) {
validators.push_back(i);
}
weights[i]++;
totalWeights++;
break;
}
value -= likehoods[i];
}
}
It gives an almost original distribution of rewards on millions of samples:
0.101230
0.099113
0.799657

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