Find a subset of k most distant point each other

Question

I have a set of N points (in particular this point are binary string) and for each of them I have a discrete metric (the Hamming distance) such that given two points, i and j, Dij is the distance between the i-th and the j-th point. I want to find a subset of k elements (with k < N of course) such that the distance between this k points is the maximum as possibile. In other words what I want is to find a sort of "border points" that cover the maximum area in the space of the points. If k = 2 the answer is trivial because I can try to search the two most distant element in the matrix of distances and these are the two points, but how I can generalize this question when k>2? Any suggest? It's a NP-hard problem? Thanks for the answer

Answer 1

One generalisation would be "find k points such that the minimum distance between any two of these k points is as large as possible".

Unfortunately, I think this is hard, because I think if you could do this efficiently you could find cliques efficiently. Suppose somebody gives you a matrix of distances and asks you to find a k-clique. Create another matrix with entries 1 where the original matrix had infinity, and entries 1000000 where the original matrix had any finite distance. Now a set of k points in the new matrix where the minimum distance between any two points in that set is 1000000 corresponds to a set of k points in the original matrix which were all connected to each other - a clique.

This construction does not take account of the fact that the points correspond to bit-vectors and the distance between them is the Hamming distance, but I think it can be extended to cope with this. To show that a program capable of solving the original problem can be used to find cliques I need to show that, given an adjacency matrix, I can construct a bit-vector for each point so that pairs of points connected in the graph, and so with 1 in the adjacency matrix, are at distance roughly A from each other, and pairs of points not connected in the graph are at distance B from each other, where A > B. Note that A could be quite close to B. In fact, the triangle inequality will force this to be the case. Once I have shown this, k points all at distance A from each other (and so with minimum distance A, and a sum of distances of k(k-1)A/2) will correspond to a clique, so a program finding such points will find cliques.

To do this I will use bit-vectors of length kn(n-1)/2, where k will grow with n, so the length of the bit-vectors could be as much as O(n^3). I can get away with this because this is still only polynomial in n. I will divide each bit-vector into n(n-1)/2 fields each of length k, where each field is responsible for representing the connection or lack of connection between two points. I claim that there is a set of bit-vectors of length k so that all of the distances between these k-long bit-vectors are roughly the same, except that two of them are closer together than the others. I also claim that there is a set of bit-vectors of length k so that all of the distances between them are roughly the same, except that two of them are further apart than the others. By choosing between these two different sets, and by allocating the nearer or further pair to the two points owning the current bit-field of the n(n-1)/2 fields within the bit-vector I can create a set of bit-vectors with the required pattern of distances.

I think these exist because I think there is a construction that creates such patterns with high probability. Create n random bit-vectors of length k. Any two such bit-vectors have an expected Hamming distance of k/2 with a variance of k/4 so a standard deviation of sqrt(k)/2. For large k we expect the different distances to be reasonably similar. To create within this set two points that are very close together, make one a copy of the other. To create two points that are very far apart, make one the not of the other (0s in one where the other has 1s and vice versa).

Given any two points their expected distance from each other will be (n(n-1)/2 - 1)k/2 + k (if they are supposed to be far apart) and (n(n-1)/2 -1)k/2 (if they are supposed to be close together) and I claim without proof that by making k large enough the expected difference will triumph over the random variability and I will get distances that are pretty much A and pretty much B as I require.

Answer 2

@mcdowella, I think that probably I don't explain very well my problem. In my problem I have binary string and for each of them I can compute the distance to the other using the Hamming distance In this way I have a distance matrix D that has a finite value in each element D(i,j). I can see this distance matrix like a graph: infact, each row is a vertex in the graph and in the column I have the weight of the arc that connect the vertex Vi to the vertex Vj. This graph, for the reason that I explain, is complete and it's a clique of itself. For this reason, if i pick at random k vertex from the original graph I obtain a subgraph that is also complete. From all the possible subgraph with order k I want to choose the best one. What is the best one? Is a graph such that the distance between the vertex as much large but also much uniform as possible. Suppose that I have two vertex v1 and v2 in my subgraph and that their distance is 25, and I have three other vertex v3, v4, v5, such that d(v1, v3) = 24, d(v1, v4) = 7, d(v2, v3) = 5, d(v2, v4) = 22, d(v1, v5) = 14, d(v1, v5) = 14

With these distance I have that v3 is too far from v1 but is very near to v2, and the opposite situation for v4 that is too far from v2 but is near to v1. Instead I prefer to add the vertex v5 to my subgraph because it is distant to the other two in a more uniform way. I hope that now my problem is clear. You think that your formulation is already correct?

Answer 3

I have claimed that the problem of finding k points such that the minimum distance between these points, or the sum of the distances between these points, is as large as possible is NP-complete, so there is no polynomial time exact answer. This suggests that we should look for some sort of heuristic solution, so here is one, based on an idea for clustering. I will describe it for maximising the total distance. I think it can be made to work for maximising the minimum distance as well, and perhaps for other goals.

Pick k arbitrary points and note down, for each point, the sum of the distances to the other points. For each other point in the data, look at the sum of the distances to the k chosen points and see if replacing any of the chosen points with that point would increase the sum. If so, replace whichever point increases the sum most and continue. Keep trying until none of the points can be used to increase the sum. This is only a local optimum, so repeat with another set of k arbitrary/random points in the hope of finding a better one until you get fed up.

This inherits from its clustering forebear the following property, which might at least be useful for testing: if the points can be divided into k classes such that the distance between any two points in the same class is always less than the distance between any two points in different classes then, when you have found k points where no local improvement is possible, these k points should all be from different classes (because if not, swapping out one of a pair of points from the same class would increase the sum of distances between them).