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Algorithmic Theory of ODEs and Sampling from Well-conditioned Logconcave Densities

Yin Tat Lee, Zhao Song, Santosh S. Vempala

arXiv:1812.06243v1cs.DScs.LGcs.NAmath.NAstat.ML

TL;DR

Discretized sampling algorithms for high-dimensional logconcave densities can retain dimension-dependent costs even when the underlying continuous processes have dimension-independent bounds. The paper develops a general solver for ODEs whose solutions are close to a known basis span, then applies it to HMC. It reports polylogarithmic dimension dependence for function calls and parallel depth in the targeted sampling setting.

  • Problem

    Discretized sampling algorithms have dimension-dependent evaluation costs, even though continuous-process bounds can be dimension-independent.

    Source: §1 · pp. 3–4
  • Method

    The paper develops a fast multivariate ODE solver for solutions close to a known basis span and applies it to HMC sampling.

    Source: §1.1 · pp. 5–6
  • Results

    The sampling algorithms have polylogarithmic dependence on dimension for function calls and parallel depth, improving on prior polynomial dependence.

    Source: §1.1 · pp. 5–6
  • Takeaways & Limitations

    The ODE result applies beyond sampling when the ODE function is Lipschitz and its solution is close to the span of a small number of basis functions.

    Source: §1.1 · p. 6

    One contraction bound cannot establish overall mixing because its time parameter depends on an unknown coupling point.

    Source: §1.2 · p. 7

Abstract

from arXiv · show

Sampling logconcave functions arising in statistics and machine learning has been a subject of intensive study. Recent developments include analyses for Langevin dynamics and Hamiltonian Monte Carlo (HMC). While both approaches have dimension-independent bounds for the underlying $\mathit{continuous}$ processes under sufficiently strong smoothness conditions, the resulting discrete algorithms have complexity and number of function evaluations growing with the dimension. Motivated by this problem, in this paper, we give a general algorithm for solving multivariate ordinary differential equations whose solution is close to the span of a known basis of functions (e.g., polynomials or piecewise polynomials). The resulting algorithm has polylogarithmic depth and essentially tight runtime - it is nearly linear in the size of the representation of the solution. We apply this to the sampling problem to obtain a nearly linear implementation of HMC for a broad class of smooth, strongly logconcave densities, with the number of iterations (parallel depth) and gradient evaluations being $\mathit{polylogarithmic}$ in the dimension (rather than polynomial as in previous work). This class includes the widely-used loss function for logistic regression with incoherent weight matrices and has been subject of much study recently. We also give a faster algorithm with $ \mathit{polylogarithmic~depth}$ for the more general and standard class of strongly convex functions with Lipschitz gradient. These results are based on (1) an improved contraction bound for the exact HMC process and (2) logarithmic bounds on the degree of polynomials that approximate solutions of the differential equations arising in implementing HMC.

1 Introduction

The paper targets dimension dependence in algorithms for sampling high-dimensional logconcave densities, especially logistic regression. It combines improved HMC analysis with a general ODE solver to obtain polylogarithmic-depth sampling algorithms and efficient ODE computation under stated approximation conditions.

1 Introduction

  • The motivating gap is that discretized sampling algorithms still have dimension-dependent evaluation costs, despite dimension-independent bounds for continuous processes.For logistic regression, earlier work achieved dimension dependence d^1/4 under bounded incoherence, motivating the question of avoiding polynomial dependence on dimension.Source: §1 · pp. 3–4

1.1 Results

  • The algorithms reduce dimension dependence to polylogarithmic function calls for the smooth, strongly logconcave class, and achieve polylogarithmic parallel depth.The paper also reports runtime and depth polynomial in log(1/ε), contrasting with prior nearly linear-time algorithms whose dependence was polynomial in 1/ε.Source: §1.1 · p. 5
  • For strongly convex functions with Lipschitz gradient, the paper gives a faster sampling algorithm without requiring further smoothness assumptions.This result illustrates that the contraction bound and ODE theorem apply beyond infinitely differentiable functions.Source: §1.1 · p. 5

1.2 HMC and improved contraction rate

  • The improved exact-HMC contraction rate is κ^1.5 rather than the previous κ^2 bound, and the analysis shows a larger step size is possible.A separate optimal-contraction bound cannot establish overall mixing because its time parameter depends on an unknown coupling point.Source: §1.1 · p. 6, §1.2 · p. 7, §1.3 · p. 8

1.1 Results

  • For the ODEs arising in HMC, the paper gives a nearly linear-time, polylogarithmic-depth solver when solutions are close to a small known basis span.The ODE guarantee assumes a Lipschitz ODE function and a piecewise-polynomial approximation; its complexity is nearly that of representing the solution.Source: §1.1 · pp. 6–7

1.3 Techniques

  • The ODE approximation strategy uses piecewise degree-two polynomials under Hessian bounds and low-degree polynomials for smooth functions.Degree bounds are obtained through the Cauchy-Kowalevsky method, majorants, and radius-of-convergence bounds for one-variable ODEs.Source: §1.3 · p. 8
  • The paper focuses on polylogarithmic-depth results and omits decomposable-function algorithms that sample individual terms.The authors expect their techniques may also be improved for decomposable functions.Source: §1.3 · p. 8

2 ODE Solver for any basis

This section develops collocation ODE solving for solutions approximable in a supplied basis, extending beyond low-degree polynomials and covering first- and higher-order ODEs. It also describes computation with a piecewise-polynomial basis, experimental evidence that the proposed basis is 1-bounded, and a Chebyshev-node result for computing Lagrange polynomials.

2 ODE Solver for any basis

  • The collocation method represents the solution using a basis and applies fixed-point iteration to an operator built from that basis.The section motivates this as a way to move beyond the low-degree-polynomial restriction of earlier collocation work.Source: §2 · p. 8, §2.2 · pp. 10–11

2.1 Picard-Lindelöf theorem

  • If F is L-Lipschitz in x, the j-fold Picard operator has Lipschitz constant at most (LT)^j/j!, yielding a contraction for some j.The bound is stated for any norm on the state space.Source: §2.1 · p. 9

2.2 Intuition of collocation method

  • The method assumes the solution derivative is approximable in a D-dimensional basis, which may consist of polynomials, piecewise polynomials, or Fourier functions.The basis assumption requires its integral to be bounded; the paper later establishes an O(1)-bounded basis for low-degree polynomial and piecewise-polynomial spaces on Chebyshev nodes.Source: §2.2 · pp. 10–11

2.3 Collocation method

  • Collocation evaluates the ODE operator at basis nodes and applies a precomputed matrix; each iteration takes eO(dD) time for the bases considered.The representation stores the solution through its values at the nodes.Source: §2.3 · p. 11
  • For the general k-th-order ODE result, the algorithm uses O(D log(C/epsilon)) evaluations of F.The theorem reduces higher-order ODEs to first-order ODEs.Source: §2.3 · pp. 12–13
  • For piecewise-polynomial bases, the k-th-order result gives a piecewise-polynomial solution using O(D log(C/epsilon)) evaluations of F.The stated setting assumes known intervals and polynomial degrees on each interval.Source: §2.3 · pp. 13–14

2.4 Proof of first order ODE

  • The collocation operator has Lipschitz constant at most gamma_phi LT, and the algorithm's output is obtained by iterating that operator.The bound is used in the proof of the first-order guarantee.Source: §2.4 · pp. 14, 16

2.5 A basis for piece-wise polynomials

  • Every piecewise-polynomial space with fixed nodes admits a 2000-bounded basis.The construction concatenates bases for the individual intervals.Source: §2.5 · pp. 17–18
  • For distinct pieces, basis-function supports are disjoint or nested relative to the interval endpoint.Source: §2.5 · p. 18
  • Experiments suggest the proposed basis is 1-bounded.Source: §2.5 · p. 18
  • Theorem 2.12 cites [DGR96, Section 5] for Lagrange basis polynomials on Chebyshev nodes.Source: §2.5 · p. 18

3 Improved Contraction Bound for HMC

This section develops an improved contraction bound for HMC, reducing analysis of ideal HMC to a matrix ODE and extending the guarantee to noisy HMC. The analysis uses strong convexity and a Lipschitz-gradient bound.

3 Improved Contraction Bound for HMC

  • The section first establishes the improved contraction bound for exact HMC, then analyzes noisy HMC by coupling approximate and ideal iterates.The noisy-process argument uses the per-step approximation error when bounding the distance between coupled iterates.Source: §3 · pp. 19, 22, 23
  • The ideal-HMC contraction analysis reduces the problem to a matrix ODE with a Hessian bounded between m2 I and M2 I.The proof then bounds the ODE's error dynamics, including by separating movement parallel and orthogonal to the initial direction.Source: §3 · pp. 19–20
  • Theorem 3.2 gives a contraction guarantee for noisy HMC under strong convexity and Lipschitz-gradient assumptions, and states an iteration bound.The supplied theorem passages do not expose the bound's full expression.Source: §3 · p. 22

4 Strongly Convex functions with Lipschitz Gradient

For strongly convex functions with Lipschitz gradient, the paper uses piecewise degree-2 approximations of HMC trajectories to construct a sampling algorithm. It bounds gradient size over most iterations when the walk starts at the minimum, and states a Wasserstein sampling guarantee.

4 Strongly Convex functions with Lipschitz Gradient

  • The section gives a faster HMC-based sampling algorithm for strongly convex functions with Lipschitz gradient, while noting that specialized algorithms may improve its bound.The section's stated purpose is to show the contraction bound and ODE theorem also apply without infinite differentiability.Source: §4 · p. 23

4.1 Bounding the ODE solution

  • For functions with bounded Hessian eigenvalues, an HMC trajectory can be approximated by continuously differentiable, piecewise degree-2 polynomials.The approximation result requires bounded Hessian eigenvalues; the accompanying lemmas do not require convexity.Source: §4.1 · pp. 23, 24, 26
  • Starting the HMC walk at the minimum makes the gradient norm O(√(M2d)) for most iterations, a bound the paper says is tight for quadratic functions.This controls a term that the section identifies as limiting the runtime analysis.Source: §4.1 · p. 24

4.2 Sampling

  • Starting at the minimum, Theorem 1.6 gives a Wasserstein-distance guarantee for sampling from a density proportional to e^-f, with gradient evaluations counted amortized over iterations.The theorem applies to strongly convex functions with Hessian eigenvalues bounded between m2 and M2.Source: §4.2 · p. 27

5 Sampling from Incoherent Logistic Loss Functions and More

This section analyzes the HMC dynamics used for incoherent logistic loss functions and establishes conditions under which their solutions admit low-degree polynomial approximations.

5 Sampling from Incoherent Logistic Loss Functions and More

  • The proof represents the dynamics with s(t) = Ax(t), whose force separates into a linear term and a coordinatewise term after ignoring m2s.This structure is used to approximate the solution of the transformed equation by collocation.Source: §5 · p. 28

5.1 ℓ∞bound of the dynamic

  • The analysis bounds the ℓ∞ magnitude of the transformed HMC dynamics with probability at least 1 − η under the stated assumptions.The within-step estimate includes the initial position, initial velocity, and a τM term.Source: §5.1 · pp. 28–29

5.2 Lipschitz constant of F

  • For the transformed dynamics s = Ax, the force function F is (Lφ′τ + m2)-Lipschitz in ℓ∞ norm, where τ = ∥AA⊤∥∞→∞.Here Lφ′ is the Lipschitz constant of φ′.Source: §5.2 · p. 31

5.4 Main result

  • Each iteration uses O(d log^3(1/δ)) evaluations of φ′ and matrix-vector multiplications by A and A⊤.The theorem’s iteration bound is also stated in terms of the condition number κ = M2/m2.Source: §5.4 · pp. 33, 36

A.1 Notation

  • The appendix defines the p-to-q matrix norm, Wasserstein distance, and Cauchy estimates used in the analysis.It also records an exponential upper bound for a helper integral-equation solution.Source: §A.1 · p. 41, §A.2 · p. 42

A.2 Simple ODEs

  • The appendix introduces helper lemmas for bounding solutions of simple integral equations.One stated bound is v(t) ≤ βe^γt for all t ≥ 0.Source: §A.2 · p. 42

A.3 Cauchy Estimates and Method of Majorants

This appendix develops explicit derivative bounds for analytic ODE solutions by comparing a multivariate equation with a scalar one.

A.3 Cauchy Estimates and Method of Majorants

  • For an analytic vector field, the cited theorem gives a unique real analytic solution around t = 0 and a further bound under its stated conditions.The supplied passage does not specify the bound’s expression.Source: §A.3 · p. 43
  • The majorant argument bounds derivatives of a multivariate ODE solution through a scalar ODE, then bounds that scalar solution directly.The paper notes that this makes explicit a bound often stated qualitatively, citing for an introduction to majorants.Source: §A.3 · pp. 42–43

B.1 Proof of general k-th order ODE

This appendix section proves Theorem 2.4 using bounds on the ODE solution and its approximation in a specified function space.

B.1 Proof of general k-th order ODE

  • The section’s proof of Theorem 2.4 derives an error bound and a bound on the number of iterations.The expressions for those bounds are not included in the supplied passages.Source: §B.1 · pp. 44, 47, 48
  • The proof establishes that x*(t) is approximated by an element of Vd.The supplied passages do not state the approximation error explicitly.Source: §B.1 · p. 46

C Deferred Proof for Cauchy Estimates (Section A.3)

This deferred proof supports the Cauchy-estimate result by bounding derivatives of a multivariate ODE solution through a scalar comparison equation.

C Deferred Proof for Cauchy Estimates (Section A.3)

  • Lemma A.9 compares derivatives of the multivariate solution with those of a scalar ODE under the stated analytic majorization assumptions.The proof starts from the second-order equation and differentiates it to obtain higher-derivative relations.Source: C Deferred Proof for Cauchy Estimates… · p. 48
  • The comparison begins by bounding the initial first and second derivatives of the vector solution by the scalar solution’s corresponding derivatives.The proof then proceeds to higher derivatives.Source: C Deferred Proof for Cauchy Estimates… · p. 49

D Cauchy Estimates of Some Functions

The section introduces a tool for holomorphic functions on a disk and specifies the disk boundary and the range of indices considered.

D.1 Logistic loss function

For the logistic loss, Lemma D.2 states that its derivative has Cauchy estimate M = 1 with radius r = 1.

D.1 Logistic loss function

  • The logistic loss derivative φ′(t) has Cauchy estimate M = 1 with radius r = 1.Source: §D.1 · p. 50
  • The proof takes a real center z0 and sets the circle radius to 1, which bounds the imaginary component b between −1 and 1.Source: §D.1 · p. 50
  • On that range, the proof uses cos b ∈ [0.54, 1] and the lower bound 1 + e^a + e^(2a) ≥ 1.Source: §D.1 · p. 50

D.2 Pseudo-Huber loss function

The appendix presents the Pseudo-Huber loss as a smooth alternative to Huber loss and states a Cauchy estimate for its derivative.

D.2 Pseudo-Huber loss function

  • The passage identifies Pseudo-Huber loss as a smooth alternative to Huber loss, whose applications include regression [CW15a], low-rank approximation [SWZ19], clustering [BFL16], and sparse recovery.Source: §D.2 · p. 51
  • For fixed δ > 0, the Pseudo-Huber derivative φ′(x) has Cauchy estimate M = 1 with radius r = δ/2.Source: §D.2 · p. 51
  • The proof applies Lemma D.1 to establish the stated estimate for all real z0.Source: §D.2 · p. 51
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