I was never into Clustering. My Ph.D. was in Classification, and later on, I explored Regression on my own. I delved into unsupervised learning too, mostly dimensionality reduction, for which I've written extensively (even published papers on it). For some reason, Clustering seemed like a solved problem, and as one of my supervisors in my Ph.D. was a Clustering expert (he had even written books on this subject) I figured that there isn't much for me to offer there. Then I started mentoring data science students and dug deeper into this topic. At one point, I reached out to some data scientists I'd befriended over the years asking them this same question. The best responses I got were that DBSCAN is mostly deterministic (though not exactly deterministic if you look under the hood) and that K-means (along with its powerful variant, K-means++) was lightweight and scalable. So, I decided to look into this matter anew and see if I could clean up some of the dust it has accumulated with my BROOM.
Please note that when I started looking into this topic, I had no intention to show off my new framework nor to diminish anyone's work on this sub-fiend of data science. I have great respect for the people who have worked on Clustering algorithms, be it in research or their application-based work.
With all that out of the way, let's delve into it. First of all, deterministic Clustering is possible even if many data scientists will have you believe otherwise. One could argue that any data science algorithm can be done deterministically though this wouldn't be an efficient approach. That's why stochastic algorithms are in use, particularly in challenging problems like Clustering. There is nothing wrong with that. It's just frustrating when you get a different result every time you run the algorithm and have to set a random seed to ensure that it doesn't change the next time you use that code notebook where it lives. So, deterministic is an option, just not a popular one.
What about being lightweight? Well, if it's an algorithm that requires running a particular process again and again until it converges (like K-means), maybe it's lightweight, but probably not so much since it's time-consuming. Also, most algorithms worth their salt aren't as simple as K-means, which though super-efficient, leaves a lot to be desired. Let's not forget the assumptions it makes about the clusters and its reliance on distance, which tends to fail when several dimensions are present. So, in a multi-dimensional data space, K-means isn't a good option, and just like any other clustering algorithm, it struggles. DBSCAN struggles too, but for a different reason (density calculations aren't easy, and in multi-dimensional space, they are a real drag).
So, where does that leave us? Well, this is quite a beast that we have to deal with (the combination of a deterministic process and it being lightweight), so we'll need a bigger boat! We'll need an enormous boat, one armed with the latest weapons we can muster. Since we don't have the computational power for that, we'll have to make do with what we have, something that none of the other brilliant Clustering experts had at their disposal: BROOM. This framework can handle data in ways previously thought impossible (or at least unfeasible). High dimensionality? Check. Advanced heuristics for similarity? Check. An algorithm that features higher complexity without being computationally complex? Check. But the key thing BROOM yields that many Clustering experts would kill for is the initial centroids. Granted that they are way more than we need, it's better than nothing and better than the guesswork K-means relies on due to its nature.
In the toy dataset visualized above, I applied the optimal clustering method I've developed based on BROOM, there were two distinct groups in the dataset across the approximately 600 data points located on a Euclidean plane. Interestingly, their centers were almost the same, so K-means wouldn't have a chance to solve this problem, no matter how many pluses you put after its name. The initial centroids provided by BROOM were in the ballpark of 75, which is way too high. After the first phase of the algorithm, they were reduced to 7 (!) though even that number was too high for that dataset.
After some refinement, which took place in the second phase of the algorithm, they were reduced to 2. The whole process took less than 0.4 seconds on my 5-year-old laptop. The outputs of that Clustering algorithm included the labels, the centroids, the indexes of the data points of each cluster, the number of data points in each cluster, and the number of clusters, all as separate variables. Naturally, every time the algorithm was run it yielded the same results since it's deterministic.
Before we can generalize the conclusions that we can draw from this case study, we need to do further experimentation. Nevertheless, this is a step in the right direction and a very promising start. Hopefully, others will join me in this research and help bring Clustering the limelight it deserves, as a powerful data exploration methodology. Cheers!
Zacharias Voulgaris, PhD
Passionate data scientist with a foxy approach to technology, particularly related to A.I.