Maximum entropy Gaussian approximation for the number of integer points and volumes of polytopes
Alexander Barvinok, John Hartigan
Introduction
In this paper, we address the problems of computing the volume and counting the number of integer points in a given polytope. These problems have a long history, see for example, surveys [GK94], [DL05] and [Ve05], and, generally speaking, are computationally hard. We describe a maximum entropy approach which, in a number of non-trivial cases, allows one to obtain good quality approximations by solving certain specially constructed convex optimization problems on polytopes. Those optimization problems can be solved quite efficiently, in theory and in practice, by interior point methods, see [NN94].
(1.2) The maximum entropy approach
We propose a simple remedy to this naive Monte Carlo approach. Namely, by solving a convex optimization problem on , we construct a multivariate geometric random variable such that
on , see Theorem 3.1 for the precise statement.
Similarly, to estimate the number of 0-1 vectors in , we construct a multivariate Bernoulli random variable , such that (1.2.2) holds while (1.2.1) is replaced by
(1.2.3) The probability mass function of is constant on the set of 0-1 vectors in .
In this case, , where are independent Bernoulli random variables with expectations such that is the unique point maximizing the value of the strictly concave function, the entropy of ,
see Theorem 3.3 for the precise statement.
Finally, to approximate the volume of , we construct a multivariate exponential random variable such that (1.2.2) holds and (1.2.1) is naturally replaced by
(1.2.4) The density of is constant on .
Condition (1.2.4) allows us to express the volume of in terms of the density of at , while (1.2.2) allows us to establish a Local Central Limit Theorem for in a number of cases. In this case, each coordinate is sampled independently from the exponential distribution with expectation such that is the unique point maximizing the value of the strictly concave function, the entropy of ,
on , see Theorem 3.6 for the precise statement. In optimization, the point is known as the analytic center of and it played a central role in the development of interior point methods, see [Re88].
These three examples (counting integer points, counting 0-1 vectors, and computing volumes) are important particular cases of a general approach to counting through the solution to an entropy maximization problem (cf. Theorem 3.5) with the subsequent asymptotic analysis of multivariate integrals needed to establish the Local Central Limit Theorem type results.
Main results
on . Let be the matrix with the columns . We approximate the volume of by the Gaussian formula
Suppose that for some we have
Then there exists an absolute constant such that the following holds: let be a number and suppose that
approximates within relative error .
In Section 4, we apply Theorem 2.2 to approximate the volume of a multi-index transportation polytope, see, for example, [Y+84], that is, the polytope of -dimensional arrays of non-negative numbers with for with prescribed sums along coordinate hyperplanes . We show that Theorem 2.2 implies that asymptotically the volume of is given by a Gaussian formula (2.1.1) as long as . We suspect that the Gaussian approximation holds as long as , but the proof would require some additional considerations beyond those of Theorem 2.2. In particular, for we obtain the asymptotic formula for the volume of the polytope of polystochastic tensors, see [Gr92].
For polytope is the usual transportation polytope. Interestingly, its volume is not given by the Gaussian formula, cf. [CM07b].
In [Ba09], a much cruder asymptotic formula of in terms of was proved under much weaker assumptions.
(2.3) Gaussian approximation for the number of integer points
For a polytope , defined by a system , we find the point maximizing
Compared to the case of volume estimates (Sections 2.1–2.2), we acquire an additive error which is governed by the arithmetic of the problem.
Suppose that for some we have
Then, for some absolute constant and for any , as long as
where is the smallest radius of the ball such that the lattice points are distributed regularly in every section for .
In Section 5, we apply Theorem 2.4 to approximate the number of 1-margin multi-way contingency tables, see for example, [Go63] and [DO04], that is, -dimensional arrays of non-negative integers with for with prescribed sums along coordinate hyperplanes . We show that Theorem 2.4 implies that asymptotically the number of such arrays is given by a Gaussian formula (2.3.1) as long as . We suspect that the Gaussian approximation holds as long as , but the proof would require some additional considerations beyond those of Theorem 2.4.
In [Ba09], a much cruder asymptotic formula with the main term in the logarithmic order is shown to hold for the number of integer points in flow polytopes (a class of polytopes extending transportation polytopes for ). At our request, A. Yong [Yo08] computed a number of examples. Here is one of them, originating in [DE85] and then often used as a benchmark for various computational approaches: we want to estimate the number of non-negative integer matrices with row sums and 64 and column sums and 127. The exact number of such matrices is . Framing the problem as the problem of counting integer points in a polytope in the most straightforward way, we obtain an over-determined system (note that the row and column sums of a matrix are not independent). Throwing away one constraint and applying formula (2.3.1), we obtain , which overestimates the true number by about . The precision is not bad, given that we are applying the Gaussian approximation to the probability mass-function of the sum of 16 independent random 7-dimensional integer vectors.
(2.5) Gaussian approximation for the number of 0-1 points
For a polytope defined by a system , (shorthand for for ), we find the point maximizing
Suppose that for some we have
and that for some we have
Then, for some absolute constant and for any , as long as
We note that in [Ba08] a much cruder asymptotic formula with the main term in the logarithmic order is shown to hold for the number of 0-1 vectors in flow polytopes.
In Section 5, we apply Theorem 2.6 to approximate the number of binary 1-margin multi-way contingency tables, see for example, [Go63] and [DO04], that is, -dimensional arrays of ’s and ’s with for with prescribed sums along coordinate hyperplanes . Alternatively, the number of such arrays is the number of -partite uniform hypergraphs with prescribed degrees of all vertices. We show that Theorem 2.6 implies that asymptotically the number of such arrays is given by the Gaussian formula (2.5.1) as long as . We suspect that the Gaussian approximation holds as long as , but the proof would require some additional considerations beyond those of Theorem 2.6.
Maximum entropy
We start with the problem of integer point counting.
Let us fix positive numbers and such that . We recall that a discrete random variable has geometric distribution if
For the expectation and variance of we have
attains its maximum value on at a unique point such that for .
which is finite for and equals for (we consider the right derivative in this case). Therefore, if for some then g\bigl{(}(1-\epsilon)z+\epsilon y\bigr{)}>g(z) for all sufficiently small , which is a contradiction.
Suppose that the affine hull of is defined by a system of linear equations
Since is an interior maximum point, the gradient of at is orthogonal to the affine hull of , so we have
and some . Therefore, for any , , we have
Substituting for , we obtain
The last identity states that the probability mass function of is equal to for every integer point . ∎
The proof is a straightforward modification of that of Theorem 3.1.
Below we provide an informal justification for the Gaussian approximation formula (2.3.1).
Let be a polytope and let be a random vector as in Theorem 3.1. Suppose that is defined by a system , where is a matrix of rank . Let , so , where
Moreover, the covariance matrix of is computed as follows:
Assuming that the probability density of does not vary much on and that the probability mass function of at is well approximated by the integral of the density of over , we obtain (2.3.1).
Next, we consider the problem of counting 0-1 vectors.
Let and be positive numbers such that . We recall that a discrete random variable has Bernoulli distribution if
attains its maximum value on at a unique point such that for .
Suppose now that are independent Bernoulli random variables with expectations for . Let . Then the probability mass function of is constant on and equal to for every . In particular,
(3.4) Comparison with the Monte Carlo method
Applying a similar logic as in Section 3.2, we obtain the Gaussian heuristic approximation of (2.5.1).
is the entropy of the Bernoulli distribution with expectation while
is the entropy of the geometric distribution with expectation . One can suggest the following general maximum entropy approach, cf. also a similar computation in [Ja57].
Then is a strictly concave continuous function on .
be the entropy of the probability distribution on .
Continuity and strict concavity of follows from continuity and strict concavity of . Similarly, uniqueness of follows from the strict concavity of .
which is finite for and is equal to for (we consider the right derivative), we conclude that for the optimal distribution we have for all .
Suppose that is defined by linear equations
Writing the optimality conditions, we conclude that for some we have
Finally, we discuss a continuous version of the maximum entropy approach.
We recall that is an exponential random variable with expectation if the density function of is defined by
The characteristic function of is defined by
attains its unique maximum on at a point , where for .
Suppose now that are independent exponential random variables with expectations for . Let . Then the density of is constant on and for every is equal to .
As in the proof of Theorem 3.1, we establish that for . Consequently, the gradient of at must be orthogonal to the affine span of . Assume that is defined by a system of linear equations
Therefore, for any , , we have
In particular, substituting , we obtain
Therefore, the density of at is equal to
A similar formula can be obtained for the exponential integral
The integral may converge even if is unbounded. We introduce
(3.7) The Gaussian heuristic for volumes
Below we provide an informal justification of the Gaussian approximation formula (2.1.1)
Let be a polytope and let be the random variables as in Theorem 3.6. Suppose that is defined by a system , , where is a matrix of rank . Let , so , where
In view of Theorem 3.6, the density of at is equal to
Assuming that the distribution of at is well approximated by the Gaussian distribution, we obtain formula (2.1.1)
Volumes of multi-index transportation polytopes
We apply Theorem 2.2 to compute volumes of multi-index transportation polytopes. We begin our discussion with ordinary (two-index) transportation polytopes. Although Theorem 2.2 does not imply the validity of the Gaussian approximation here, two-index polytopes provide a simple model case of computations that we later use in the case of a larger number of indices.
For integers let us choose positive numbers and such that
and let us consider the polytope of all non-negative matrices with the row sums and the column sums . As is known, is a non-empty -dimensional polytope, also known as a transportation polytope, see, for example, [Y+84]. If and then is the polytope of doubly stochastic matrices, also known as the Birkhoff polytope. We note that the row and column sums are not independent, since the total sum of all row sums is equal to the total sum of the column sums. We define the affine span of by the following non-redundant system of linear equations:
In other words, we prescribe the sums of the first rows, the first columns, and the total sum of the matrix entries. We observe that every column of the matrix of the system (4.1.1) contains at most 3 non-zero entries (necessarily equal to 1), so .
Let be a matrix, , maximizing
To bound the eigenvalues of from below, we bound the eigenvalues of a simpler form
for some real , and . Therefore, the restriction of onto can be written as
for some absolute constant and all and , we conclude that the eigenvalues of exceed
for some absolute constant . Same holds for the eigenvalues of as long as the numbers are uniformly bounded away from 0.
We notice that the minimum eigenvalue of is too small to satisfy the conditions of Theorem 2.2. In fact, as Canfield and McKay have shown [CM07b], the volume of the Birkhoff polytope is not asymptotically Gaussian as , since there is a fourth-order correction akin to the Edgeworth correction. However, a very similar analysis can be applied to certain higher-dimensional versions of transportation polytopes and there it produces more satisfying results: asymptotically, volumes of such polytopes turn out to be given by the Gaussian formula (2.1.1).
(4.2) Multi-index transportation polytopes
Let us fix an integer and let us choose integers . We consider the polytope of of arrays of non-negative numbers , where for , with prescribed sums along the coordinate hyperplanes. Namely, we choose positive numbers , where for and such that
for some and all and define by the inequalities
Let us choose a pair of indices and . We call the first sum in (4.2.1) the -th sectional sum in direction . Hence for each direction we prescribe all but the last one sectional sum and also prescribe the total sum of the entries of the array. When we obtain the transportation polytope discussed in Section 4.1 We observe that every column of the matrix of the system (4.2.1) contains at most non-zero entries (necessarily equal to 1), so .
Let be the point maximizing
To bound the eigenvalues of from below, we consider a simpler quadratic form which is the restriction of
Then is an eigenspace of with the eigenvalue
for some real . Denoting
We observe that the restriction of onto satisfies
for some and all and , we conclude that the eigenvalues of exceed
where is a constant depending on alone.
Suppose now that is fixed and let us consider a sequence of polytopes where grow roughly proportionately with and where the coordinates remain in the interval between two positive constants. Then the minimum eigenvalue of the quadratic form in Theorem 2.2 grows as . In particular, for Theorem 2.2 implies that the Gaussian formula (2.1.1) approximates the volume of with a relative error which approaches 0 as grows.
As an example, let us consider the (dilated) polytope of polystochastic tensors, that is arrays of non-negative numbers with all sums along coordinate hyperplanes equal to , cf. [Gr92]. By symmetry, we must have
Interestingly, for , where our analysis is not applicable, the formula is smaller by a factor of than the true asymptotic value computed in [CM07b].
The number of multi-way contingency tables
We apply Theorems 2.4 and 2.6 to compute the number of multi-way contingency tables. The smallest eigenvalue of the quadratic form is bounded as in Section 4 and hence our main goal is to bound the additive error . Again, we begin our discussion with ordinary (two-way) contingency tables, where Theorems 2.4 and 2.6 do not guarantee the validity of the Gaussian approximation, but which provide a simple model case for computations used later in the case of multi-way tables.
Let us consider the transportation polytope , see Section 4.1, where the row sums and the column sums are integer. Integer points in are called contingency tables and 0-1 points in are called binary contingency tables with margins and , see [DE85].
We assume that is defined by system (4.1.1). To estimate the additive error term in Theorems 2.4 and 2.6, we need to construct sets of integer vectors of the following three types:
for we construct a set of integer matrices such that the -th row sum of is 1, all other row and column sums, with possible exceptions of the -th row sum and -th column sums are 0, and the total sum of the matrix entries is 0 as well; for we construct a set of integer matrices such that the -th column of sum is 1, all other row and column sums, with possible exceptions of the -th row sum and the -th column sums are 0, and the total sum of the matrix entries is 0 as well; we construct a set of integer matrices such that all the row and column sums of with possible exceptions of the -th row sum and the -th column sum are 0, and the total sum of the matrix entries is 1.
To construct , let us choose an integer and let us define a matrix by letting , and letting all other entries equal to 0. The set contains vectors with pairwise disjoint support and hence the maximum eigenvalue of the corresponding quadratic form
is . Similarly, to construct , let us choose an integer and let us define a matrix by letting , and letting all other entries equal to 0. The maximum eigenvalue of the corresponding quadratic form
Finally, to construct , let us choose two indices and and let us define a matrix by letting , , and letting all other entries equal to 0. For the corresponding quadratic form we have
in Theorems 2.4 and 2.6, so the additive term is exponentially small in . This bound is pretty weak but it is getting better as we pass to multiway tables. In fact, as Canfield and McKay have shown [CM07a], in the simplest case of and , the number of contingency tables is not given by the Gaussian formula, since there is a 4-th order term correction.
(5.2) Multi-way contingency tables
Let us consider the -index transportation polytope of Section 4.2. We assume that the affine span of is defined by system (4.2.1), where numbers are all integer. The integer points in are called sometimes multi-way contingency tables while 0-1 points are called binary multi-way contingency tables, see [Go63] and [DL05].
To bound the additive error term in Theorems 2.4 and 2.6, we construct a set of arrays of integers such that the total sum of entries of is 0, the -th sectional sum in the -th direction is 1 all other sectional sums are 0, where by “all other” we mean all but the -th sectional sums in every direction . For that, let us choose integers , where
and define by letting
and letting all other coordinates of equal to 0.
Thus the set contains elements , and the corresponding quadratic form can be written as
from which the maximum eigenvalue of is .
Next, we construct a set of arrays of integers such that the total sum of entries of is while all sectional sums with a possible exception of the -th sectional sum in every direction are equal 0. For that, let us choose integers , where
and define by letting
and by letting all other coordinates equal to 0.
The set contains elements and the corresponding quadratic form of Theorems 2.4 and 2.6 can be written as
Therefore, the maximum eigenvalue of does not exceed
and the same bound can be used for the value of in Theorems 2.4 and 2.6.
Suppose now that is fixed and let us consider a sequence of polytopes where grow roughly proportionately with . Then in Theorems 2.4 and 2.6 we have
Let us apply Theorem 2.6 for counting multi-way binary contingency tables. We assume, additionally, that for the point maximizing
on the transportation polytope we have
for some constant and all . Then we can bound the additive term by
for some constant . On the other hand, by Hadamard’s inequality,
Therefore, for , the additive term is negligible compared to the Gaussian term. From Section 4.2, we conclude that for the relative error for the number of multi-way binary contingency tables in for the Gaussian approximation formula (2.5.1) approaches 0 as grows.
Similarly, we apply Theorem 2.4 for counting multi-way contingency tables. Here we assume, additionally, that for the point maximizing
on the transportation polytope the numbers lie between two positive constants. As in the case of binary tables, we conclude that for , the additive error term is negligible compared to the Gaussian approximation term as . Therefore, for the relative error for the number of multi-way contingency tables in for the Gaussian approximation formula (2.3.1) approaches 0 as grows.
Computations show that in the case of for the matrix of constraints in Theorems 2.4 and 2.6 we have
Hence we obtain, for example, that the number of non-negative integer -way contingency tables with all sectional sums equal to is
provided , and stays between two positive constants. Interestingly, for (where our analysis is not applicable) the obtained number is off by a constant factor from the true asymptotic obtained in [CM07a].
Similarly, the number of binary -way binary contingency tables with all sectional sums equal to is
as long as , and remains separated from and . Again, for the formula is off by a constant factor from the asymptotic obtained in [C+08].
Proof of Theorem 2.2
We start with some standard technical results.
The proof now follows by the inverse Fourier transform formula. ∎
We use the Laplace transform method. For every we have
Optimizing on , we choose to conclude that
for the standard Gaussian random variable . ∎
Scaling vectors if necessary, without loss of generality we may assume that .
Hence our goal is to estimate the integral and, in particular, to compare it with
We estimate the integral separately over the three regions:
the outer region the inner region the middle region and .
We start with the outer region . Our goal is to show that the integral is negligible there.
The minimum value of the log-concave function
is attained at an extreme point of the polytope, that is, at a point where all but possibly one coordinate is either or . Therefore,
By the Binet-Cauchy formula and the Hadamard bound,
It follows then that for a sufficiently large absolute constant and the value of the integral over the outer region does not exceed .
Next, we estimate the integral over the middle region with and . Again, our goal is to show that the integral is negligible.
Therefore, by Part (1) of Lemma 6.2 we have
If then and hence
Thus for all sufficiently large , we have .
By Part (2) of Lemma 6.2, for all sufficiently large , we have
Proof of Theorem 2.6
First, we represent the number of 0-1 points as an integral.
Let be positive numbers such that for and let be the Bernoulli measure on the set of 0-1 vectors:
is the characteristic function of where is the multivariate Bernoulli random variable and is the matrix with the columns .
The following result is crucial for bounding the additive error .
and let be the maximum eigenvalue of of .
Suppose further that are numbers such that
Then for where for we have
if is an integer multiple of . Let
where is the transpose matrix of . Since , we have
where is the parallelepiped consisting of the points with for .
We split the integral (7.3.1) over three regions.
and as in the proof of Theorem 2.2 (see Section 6.4), we show that the integral over the region is asymptotically negligible for all sufficiently large .
If then and
In particular, if constant is large enough, we have .
By Part (2) of Lemma 6.2, for all sufficiently large , we have
and the proof is finished as in Section 6.4. ∎
Proof of Theorem 2.4
We begin with an integral representation for the number of integer points.
As in the proof of Lemma 7.1, the result follows from the multiple geometric expansion
is, of course, the characteristic function of , where is the multivariate geometric random variable and is the matrix with the columns .
The following result is an analogue of Lemma 7.2.
and let be the maximum eigenvalue of . Suppose further that are numbers such that
Then for where for , we have
Let us denote for . The minimum of the log-concave function
on the polytope defined by the inequalities for and
is attained at an extreme point of the polytope, where all but possibly one coordinate is either or . The number of non-zero coordinates is at least and the proof follows by (8.2.1). ∎
where is the parallelepiped consisting of the points with for .
Similarly to the proof of Theorem 2.6 (see Section 7.3), assuming that , we write
and as in the proof of Theorem 2.6 (see Section 7.3), we split the integral (8.3.1) over the three regions:
the outer region: , the middle region: and and the inner region: .
in the middle region and we bound the integral there as in Section 7.3.
In the inner region, we have and
The proof is finished as in Section 7.3. ∎