Sharp convergence rates for Langevin dynamics in the nonconvex setting
Xiang Cheng, Niladri S. Chatterji, Yasin Abbasi-Yadkori, Peter L. Bartlett, Michael I. Jordan
Introduction
We study the problem of sampling from a target distribution of the following form:
Our focus is on theoretical rates of convergence of sampling algorithms, including analysis of the dependence of these rates on the dimension . Much of the theory of convergence of sampling—for example, sampling based on Markov chain Monte Carlo (MCMC) algorithms—has focused on asymptotic convergence, and has stopped short of providing a detailed study of dimension dependence. In the allied field of optimization algorithms, a significant new literature has emerged in recent years on nonasymptotic rates, including tight characterizations of dimension dependence. The optimization literature, however, generally stops short of the kinds of inferential and decision-theoretic computations that are addressed by sampling, in domains such as Bayesian statistics (Robert and Casella 2013), bandit algorithms (Cèsa-Bianchi and Lugosi 2006) and adversarial online learning (Bubeck 2011; Abbasi et al. 2013).
In both optimization and sampling, while the classical theory focused on convex problems, recent work focuses on the more broadly useful setting of nonconvex problems. While general nonconvex problems are infeasible, it is possible to make reasonable assumptions that allow theory to proceed while still making contact with practice.
We will consider the class of MCMC algorithms that have access to the gradients of the potential, . A particular algorithm of this kind that has received significant recent attention from theoreticians is the overdamped Langevin MCMC algorithm (Parisi 1981; Roberts and Tweedie 1996). The underlying first-order stochastic differential equation (henceforth SDE) is given by:
The second-order generalization of the overdamped Langevin diffusion is underdamped Langevin diffusion, which can be represented by the following SDE:
where are free parameters. This SDE can also be discretized appropriately to yield a corresponding MCMC algorithm (Algorithm 2). Second-order methods such as underdamped Langevin MCMC are particularly interesting as it has been previously observed both empirically (Neal 2011) and theoretically (Cheng et al. 2017; Mangoubi and Smith 2017) that these methods can be faster to converge than the classical first-order methods.
In this work, we show that it is possible to sample from in time polynomial in the dimension and the target accuracy (as measured in -Wasserstein distance). We also show that the convergence depends exponentially on the product . Intuitively, is a measure of the nonconvexity of . Our results establish rigorously that as long as the problem is not “too badly nonconvex,” sampling is provably tractable.
Our main results are presented in Theorem 2 and Theorem 3, and can be summarized informally as follows:
Given a potential that is -smooth everywhere and strongly-convex outside a ball of radius , we can output a sample from a distribution which is -close to in distance by running steps of overdamped Langevin MCMC (Algorithm 1), or steps of underdamped Langevin MCMC (Algorithm 2). Here, is an explicit positive constant.
For the case of strongly convex , it has been shown by Cheng et al. 2017 that the iteration complexity of Algorithm 2 is , improving quadratically upon the best known iteration complexity of for Algorithm 1 (Durmus and Moulines 2016). We will find this quadratic speed-up in and in our setting as well (see Theorem 2 versus Theorem 3).
A convergence rate for overdamped Langevin diffusion, under assumptions (A1) – (A3) (see Section 2.1) has been established by Eberle 2016, but the continuous-time diffusion studied in that paper is not implementable algorithmically. In a more algorithmic line of work, Dalalyan 2017 bounded the discretization error of overdamped Langevin MCMC, and provided the first nonasymptotic convergence rate of overdamped Langevin MCMC under log-concavity assumptions. This was followed by a sequence of papers in the strongly log-concave setting (Durmus and Moulines 2016; Cheng and Bartlett 2017; Dalalyan and Karagulyan 2017; Dwivedi et al. 2018, see, e.g.,).
Our result for overdamped Langevin MCMC is in line with this existing work; indeed, we combine the continuous-time convergence rate of Eberle 2016 with a variant of the discretization error analysis by Durmus and Moulines 2016. The final number of timesteps needed is , which is expected, as the rate of Eberle 2016 is (for the continuous-time process) and the iteration complexity established by Durmus and Moulines 2016 is .
On the other hand, convergence of underdamped Langevin MCMC under (strongly) log-concave assumptions was first established by Cheng et al. 2017. Also very relevant to our results is the work of Eberle et al. 2017, who demonstrated a contraction property of the continuous-time process stated in Eq. (2). That result deals, however, with a much larger class of potential functions, and accordingly the distance to the invariant distribution scales exponentially with dimension . Our analysis yields a more favorable result by combining ideas from both Eberle et al. 2017 and Cheng et al. 2017, under new assumptions; see Section 4 for a full discussion.
Also noteworthy is the fact that the problem of sampling from non-log-concave distributions has been studied by Raginsky et al. 2017, but under weaker assumptions, with a worst-case convergence rate that is exponential in . In Xu et al. 2018, this technique is used to study the application of Stochastic Gradient Langevin Diffusion (and its variance-reduced version) to nonconvex optimization. Similarly, Durmus and Moulines 2017 analyze the overdamped Langevin MCMC algorithm under the assumption that is superlinear outside a ball. This is more general than our assumption of “strong convexity outside a ball”; in this setting, the authors prove a rate that is exponential in dimension. On the other hand, Ge et al. 2017 established a convergence rate for sampling from a distribution that is close to a mixture of Gaussians, where the mixture components have the same variance (which is subsumed by our assumptions).
Finally, there is a large class of sampling algorithms known as Hamiltonian Monte Carlo (HMC), which involve Hamiltonian dynamics in some form. We refer to Ma et al. 2015 for a survey of the results in this area. Among these, the variant studied in this paper (Algorithm 2), based on the discretization of the SDE in Eq. (2), has a natural physical interpretation as the evolution of a particle’s dynamics under a viscous force field. This model was first studied by Kramers 1940 in the context of chemical reactions. The continuous-time process has been studied extensively (Hérau 2002; Villani 2009; Eberle et al. 2017; Gorham et al. 2016; Baudoin 2016; Bolley et al. 2010; Calogero 2012; Dolbeault et al. 2015; Mischler and Mouhot 2014). Four recent papers—Mangoubi and Smith 2017, Lee and Vempala 2017, Mangoubi and Vishnoi 2018 and Deligiannidis et al. 2018—study the convergence rate of (variants of) HMC under log-concavity assumptions. In Eberle et al. 2019, the authors study the convergence of HMC on general metric state spaces. Bou-Rabee et al. 2018 study the convergence of HMC under assumptions similar to ours, and prove a convergence rate that depends on for some constant . We remark that the algorithm studied in this case is different from the underdamped Langevin MCMC algorithm, because of the incorporation of an accept-reject step.
Notation, definitions and assumptions
We make the following assumptions on the potential function :
The function has a stationary point at zero:
2 Coupling and Wasserstein distance
Overdamped Langevin diffusion
In this section, we study overdamped Langevin diffusion, given by the following stochastic differential equation (SDE):
It can be readily verified that the invariant distribution of the SDE is , which ensures that the marginal along is the distribution that we are interested in. Based on Eq. (3), we define the discretized overdamped Langevin diffusion as
where is the step-size of the discretization and denotes the floor function.
Our first result, stated as Theorem 2, establishes the rate at which the distribution of the solution of Eq. (4) converges to . The SDE in Eq. (4) is implementable as Algorithm 1.
It can be verified that in Algorithm 1 and the solution to the SDE in Eq. (4) at time have the same distribution. The following theorem establishes a convergence rate for Algorithm 1.
Assume that , and let be the desired accuracy. Also let the initial point be such that . Then if the step size scales as:
where is the distribution of in Algorithm 1 and the distribution .
For potentials where is a constant, the number of iterations taken by overdamped MCMC scales as . This matches the rate obtained in the strongly log-concave setting by Durmus and Moulines 2016.
Intuitively, measures the extent of nonconvexity. When this quantity is large, it is possible for to contain numerous local minima that are deep. It is therefore reasonable that the runtime of the algorithm should be exponential in this quantity.
The assumption on the strong convexity parameter, , is made to simplify the presentation of the theorem. Note that this assumption is without loss of generality, since we can always take the radius to be sufficiently large in Assumption (A3). Similarly, our assumption on the target accuracy can also be easily removed, but we make this assumption in the interest of clarity.
The proof of Theorem 2 is relegated to Appendix C. The proof follows by carefully combining the continuous-time argument of Eberle 2016 together with the discretization bound of Durmus and Moulines 2016.
Underdamped Langevin diffusion
In this section, we present our results for underdamped Langevin diffusion. The underdamped Langevin diffusion is a second-order stochastic process described by the following SDE:
where is the condition number. Similar to the case of overdamped Langevin diffusion, it can be verified that the invariant distribution of the SDE is . This ensures that the marginal along is the distribution that we are interested in. Based on the SDE in Eq. (5), we define the discretized underdamped Langevin diffusion as:
where is the step size of discretization. The SDE in Eq. (7) is implementable as the following algorithm:
We show that the iterates at round of Algorithm 2 and the solution to the SDE in Eq. (7) at time have the same distribution (see Lemma 40 in Appendix H).
In Theorem 3, we establish a bound on the rate at which the distribution of the iterates produced by this algorithm converge to the target distribution .
Assume that and let be the desired accuracy. Also let the initial point be such that . Assume also that .
where is the distribution of and we have .
If we consider potentials for which is a constant, the iteration complexity of underdamped Langevin MCMC grows as , which is a quadratic improvement over the first-order overdamped Langevin MCMC algorithm. Again, the iteration complexity grows exponentially in which is to be expected. As before, the condition on the strong convexity parameter and the target accuracy is made in the interest of clarity and can be removed.
The heart of the proof of this theorem is a somewhat intricate coupling argument. We begin by defining two processes, and , and then couple them appropriately. The first set of variables, , represent a solution to the discretized SDE in Eq. (7). On the other hand, the variables represent a solution of the continuous-time SDE in Eq. (5) with the initial conditions being . Thus the variables evolve according to the invariant distribution for all . The noise that underlies both processes is coupled, and with an appropriate choice of a Lyapunov function we are able to demonstrate that the distributions of these variables converge in -Wasserstein distance.
We present the coupling construction and a proof sketch in the subsequent sections. We relegate most of the technical details to the appendix.
Additionally, let be another small constant (see proof of Theorem 3 for the exact value). In designing our coupling, we ensure that certain values are only updated at intervals of size . These are needed to ensure that the stochastic process that we work with is sufficiently regular.
We then choose to be such that is a positive integer, and define the constant
This constant will be the rate at which our Lyapunov function contracts.
With these definitions in place we are ready to define a coupling between variables that evolve according to the discretized process described in Eq. (11), and variables that evolve according to the SDE in Eq. (13).
Let the initial conditions for these processes be given by,
Define a variable that will be useful in determining how the noise underlying the processes is coupled. We initialize this variable as follows: , if , and otherwise.
Let and denote independent -dimensional Brownian motions. We then let the complete set of variables evolve according to the following stochastic dynamics:
where the functions , and are defined as follows:
and where for convenience we have defined
Second, when this indicator is equal to one, the processes are evolved by the same Brownian motion in the directions perpendicular to , and (roughly) by the reflected Brownian motion along the direction . This is called a reflection coupling between the two processes.
In the following lemma, we show that the variables have the same marginal distributions as the solution to the SDE defined in Eq. (13).
The dynamics in defined by Eq. (13) and Eq. (14) is distributionally equivalent to the dynamics defined by Eq. (5).
We give the proof in Appendix H. It is easy to verify that have the same marginal distribution as the solution to the SDE defined in Eq. (11) so we omit the proof.
From the dynamics in Eq. (14), we see that is used for determining whether evolves by synchronous or reflection coupling over the interval . From its definition in Eq. (17), we see that, roughly speaking, is “the last time (up to ) that ends up outside the ball ,” but with a caveat: we do not update the value of more than once in a interval of time.
Let be the probability space, where is the -algebra generated by , and for all . In the following Lemma, we prove that has a unique strong solution (), which is adapted to the filtration . Furthermore, with probability one, is -continuous:
Let and be two independent Brownian motions, and let be the -algebra generated by , ; , and .
For all , the stochastic process defined in Eqs. (11)–(17) has a unique solution such that is -continuous with probability one, and satisfies the following, for all ,
is adapted to the filtration .
We defer the proof of this lemma to Appendix G.
As described above, when the processes are synchronously coupled, and when they are coupled via reflection coupling. Roughly, corresponds to the sum of and . is the difference of the gradients of at and , while is the difference of the gradients at and .
2 Lyapunov Function
In this section, we define a Lyapunov function that will be useful in demonstrating that the distributions of and converge in 1-Wasserstein distance.
We follow Eberle 2016 in our specification of the distance function that is used in the definition of our Lyapunov function. We define two constants,
Let us summarize some important properties of the functions and :
is decreasing, , and for any .
is decreasing, , and for any .
In Lemma 31 in Appendix E, we state and prove various several useful properties of the distance function .
Additionally define the stochastic processes:
These processes essentially track the discretization error arising due to a finite step size and . We refer to Lemma 38 in Appendix G for a proof of existence of .
Then following stochastic process acts as our Lyapunov function:
where . Note that (the Lyapunov function at time ) depends on (at time ). In Lemma 26, we demonstrate that this function contracts at a rate of . The convergence bound then follows by showing that the convergence of this Lyapunov function implies convergence of the distributions in -Wasserstein distance.
3 Proof Sketch
We present a full proof of Theorem 3 in Appendix D. In this section we provide a high-level sketch of our proof.
The proof proceeds by a path-wise analysis of the evolution of the Lyapunov function. In Figure 1(b), we illustrate a sample path of the process.
First, let us highlight the features of the figure.
The red circle represents the set . It affects the updates of , which, in turn, dictates how the processes are coupled.
The orange circle represents . In relation to the red circle, it represents the contraction of when evolved according to synchronous coupling.
The dark green diamond represents . It is a lower bound on when .
The light green diamond represents . It represents an upper bound on when .
It is not drawn, but note that the red circle is contained in , which is the radius used for defining in Eq. (21).
The brown squiggly lines () and () represent the evolution of the process under reflection coupling.
The black line represents the evolution of the process under synchronous coupling.
Below, we describe how evolves over , and illustrate the main ideas behind the proof. To simplify matters, assume that
are integers, for .
as these terms correspond to discretization errors.
.
From : Suppose that the process starts somewhere inside the red circle and stays inside for until time , then and for , and the process undergoes reflection coupling.
In this case, we can show that when then contracts at a rate of with probability one (see Lemma 9). This in turn implies that our Lyapunov function also contracts at the same rate with probability one (see Lemma 29 and Lemma 30).
From : At , we update so that . Thus for all . During this period, evolves under synchronous coupling. In Lemma 13, we show that . This implies that (Lemma 10). Again, this contraction is with probability one. Intuitively, we use synchronous coupling because when the value of is large, Assumption (A3) guarantees contraction even in the absence of noise.
This contraction in consequently results in a contraction of the Lyapunov function (see Lemma 28).
After a duration of synchronous coupling, we have and we resume reflection coupling over . Note that at , the Lyapunov function , undergoes a jump in value, from to (see (4.2)). We show in Lemma 27 that this jump is negative with probability one.
Discussion
In this paper, we study algorithms for sampling from distributions which satisfy a more general structural assumption than log-concavity, in time polynomial in dimension and accuracy. We also demonstrate that when using underdamped dynamics the runtime can be improved, mirroring the strongly convex case.
There are a few natural questions that we hope to answer in further investigation of non-log-concave sampling problems. First, it would be interesting to determine other structural assumptions that may be imposed on the target distribution that are more general than log-concavity but still admit tractable sampling guarantees; for example, we would like to uncover assumptions that may alleviate the exponential dependence on . Conversely, existing guarantees may be extended to weaker assumptions, such as weak convexity outside a ball. Secondly, one might also wish to consider algorithms which have access to more than a gradient oracle, such as the Metropolis Hastings filter, or discretizations which use higher-order information.
Acknowledgements
This work was supported in part by the Mathematical Data Science program of the Office of Naval Research under grant number N00014-18-1-2764.
References
Appendix A Index of notation
Appendix B Two Small Constants
We define a function in (31), which is a smoothed approximation of , such that it has continuous second derivatives everywhere. Specifically, for , is a cubic spline.
This allows us to define a smoothed version of , which has continuous second derivatives everywhere:
On : In order to demonstrate the existence of a strong solution to the coupling presented in Section 4.1 (Lemma 5), we switch between synchronous and reflection coupling at deterministic, finite intervals of width .
This is not necessary strictly speaking, as there are results that ensure the existence of solutions of an SDE when the diffusion and drift coefficients are discontinuous but have finite variation. However, we choose to use a discretized coupling as the existence of its solution can be verified by using standard results.
This discretized coupling scheme adds an error term (see Eq. (28)). We show in Lemma 18 that this is .
When reading the proofs, it helps to think of and , as we can take to be arbitrarily small without additional computation costs. In the proof, it suffices to let . See the proof and Theorem 3 for the exact value of .
Note that is distinct from (and unrelated to) , which is the step-size of the underdamped Langevin MCMC algorithm (Algorithm 2). , and the corresponding discretization error , cannot be made arbitrarily small without additional computation costs.
This is just chain rule, together with Lemma 7.1, which guarantees the existence of for all .
Existence and continuity follow from Lemma 7.
Let be any positive real. Let be defined as in (31), reproduced below for ease of reference:
, and exist for all , and are continuous.
For all , satisfies and . In addition, for .
is monotonically nondecreasing, for , and for .
for all .
All the claims can then be verified algebraically. ∎
Appendix C Proofs for overdamped Langevin Monte Carlo
We begin by establishing the convergence of the continuous-time process in Eq. (1) to the invariant distribution. Similar to Eberle 2016, we construct a coupling between the SDEs described by Eq. (3) and Eq. (4). We initialize the coupling at
and evolve the pair according to the dynamics
where the terms and are defined as:
In the following Lemma, we show that evolved according to Eq. (34) has the same marginal distributions as evolved according to the SDE in Eq. (3).
The dynamics in Eq. (34) is distributionally equivalent to the dynamics defined in Eq. (3).
Finally, we construct the Lyapunov function that we will use to show convergence. Let be as defined in Eq. (26), with
and finally, define two stochastic processes
With these definitions, the following stochastic process acts as our Lyapunov function:
C.2 Proof of Theorem 2
We note that the technique in establishing Step 1 is essentially taken from Eberle 2016.
where is by the Cauchy-Schwarz inequality, along with the fact that (see (F2) of Lemma 31), and Lemma 7.3. The inequality in can be verified by considering three disjoint events. When , the bound follows by Cauchy-Schwarz, (F2) of Lemma 31, combined with Lemma 7.3. While when the bound follows from Assumption (A3). When , we bound the term using Cauchy-Schwarz, Assumption (A1), and Lemma 7.3.
Alternatively, when ,
Exapanding using the definition of ,
Before proceeding, we verify by definition of and in Eq. (15) that
where the inequality is because for all (by Lemma 31.(F5)), for all (by Lemma 7.3) and for all (Lemma 7.3). The equality in is because for (by its definition in Eq. (35)).
Next, using Eq. (42), we can immediately verify that .
where we use the fact that if (by Lemma 7.4) and if (by its definition in Eq. (35)).
Putting together the bounds on , and , we can upper bound as
Combining the upper bounds on and ,
Let us now focus on . By Lemma 31,
where the second line is by Lemma 6.1 and 31.(F3), and by .
The second inequality uses the definition of in Eq. (36) and Assumption (A1).
Step 2: If we consider the evolution of the Lyapunov function (defined in Eq. (41)), we can verify that
where the simplification in inequality can be verified by taking time derivatives of stochastic processes and defined in Eq. (40) and Eq. (39).
Using the definition of in Eq. (41) we get,
Taking expectations with respect to the Brownian motion yields:
where is because in Eq. (33), is by Lemma 31.(F3), is by Lemma 6.1, and finally is by Lemma 37.
Let be the number of time steps, so that . Substituting into the inequality in Eq. (43), we get
where for the second inequality, it suffices to let
For a given , the first term is less than if
The second term is less than if
By the definition of in Eq. (38),
where the equality is by our assumption on the strong convexity parameter in the theorem statement. Recall that we also assume that . Thus we can verify that
Appendix D Proofs for Underadmped Langevin Monte Carlo
The main idea behind the proof is to show that contracts with probability one by a factor of , going from to . The result can be found in Lemma 26 in Section D.5. The proof considers four cases:
. In Lemma 29 in Section D.5, we show that . The proof of this result in turn uses Lemma 9 in Section D.2, which shows that contracts at a rate of over the interval .
. In Lemma 30 in Section D.5, we show that . The proof of this result is almost identical to the preceding case . (In particular, undergoes no jump in value at , in spite in the change in value from to . See proof for details.)
. In Lemma 28 in Section D.5, we show that . The proof of this result is mainly based on the definition of .
. In Lemma 27 in Section D.5, we show that . This case is somewhat tricky, as undergoes a jump in value at . Specifically, jumps from to . We prove that this jump is always negative (Lemma 10, Section D.3). The proof of Lemma 12 in turn relies on a contraction result in Lemma 13.
D.2 Contraction under Reflection Coupling
Our main result is stated as Lemma 9. It shows that contracts at a rate of , plus some discretization error terms.
For any positive integer , with probability one we have,
If , both sides of the inequality are identically zero. To simplify notation, we leave out the factor of in subsequent expressions and assume that unless otherwise stated.
For the rest of this proof, we will consider time for some .
Let us first establish some useful derivatives of the function :
where follows from Itô’s Lemma, and follows from Eqs. (11) - (14), and the definition of and in Eq. (20).
In the sequel, we upper bound the terms separately. Before we proceed, we verify the following inequalities:
where is again by Cauchy-Schwarz and is by Cauchy-Schwarz combined with Assumption (A1). Finally:
where the inequality above is by Cauchy-Schwarz along with the fact that for all from Lemma 7.
Bounding : From Eqs. (45) and (44):
We again highlight the fact that is defined for all , particularly at , as near zero (see Lemma 7).
Substituting the inequality in Eq. (46) into :
where the inequality uses Cauchy-Schwarz and (F2) of Lemma 31.
Now consider a few cases. We will use the expression for from Eq. (7) a number of times:
If , then , so that
where we use the definition of defined in Eq. (19) and Lemma 6.1.
If , then and , so that
where (i) uses , uses , uses our upper bound in and uses the definition of in Eq. (19) and Lemma 6.1.
If , then and , so that
where uses our expression for , and uses the expression for in Eq. (19), the fact that and Lemma 6.1.
Finally, if , then and , so that
where we again use the expression for in Eq. (19) and Lemma 6.1.
Combining the four cases above we find that,
where we use Lemma 31.(F2), Lemma 6.1 and Eq. (18).
where is by Eq. (44), is by Lemma 44 and is because \bm{\left\langle}\gamma_{s},\frac{z_{s}+w_{s}}{{\left\|z_{s}+w_{s}\right\|}_{2}}\bm{}={\left\|\gamma_{s}\right\|}_{2} and \bm{\left\langle}\bar{\gamma}_{s},\frac{z_{s}+w_{s}}{{\left\|z_{s}+w_{s}\right\|}_{2}}\bm{}={\left\|\bar{\gamma}_{s}\right\|}_{2} (see Eq. (15)).
From Lemma 7.4, for and from Eq. (15), for . Thus the above simplifies to
Combining our upper bounds on and from Eq. (48) and Eq. (49),
where and follow from algebraic manipulations. Continuing forward we find that,
where is by Lemma 31 (F4) combined with the choice of and , third line is by Lemma 31 (F2) and Lemma 31 (F3). follows immediately from the definition of in (9). can be verified from algebra, and finally is from the fact that and for all (Lemma 31 (F3)).
Thus, by combining the bounds on and in Eqs. (50) back into Eq. (45),
By taking the time derivative of Eq. (27)-(29), we can verify that for ,
An application of Grönwall’s Lemma over the interval gives us the claimed result:
D.3 Main results for synchronous coupling
Our main result in this section is Lemma 10, which shows that over a period of , contracts by an amount with probability one. Note that this is weaker than showing a contraction rate of for all , but is sufficient for our purposes.
Assume that . With probability one, for all ,
From our definition of in Eq. (6), in Eq. (19), and from Lemma 6.1, it can be verified that
On the other hand, by and by Lemma 6,
Combining the inequality in the display above with the statement of Lemma 13 gives:
Combining the above with (F2), (F3) and (F6) of Lemma 31, and by using the definition of in Eq. (21),
where the first line in follows from the definition of and in Eq. (8) and Eq. (9) along with the fact that . The second line in is because from Eq. (9).
By subtracting the left and the right hand sides of Eq. (53) and Eq. (52) thus gives us that,
We now state and prove several auxillary lemmas which are required for the proof of Lemma 10.
If , then
We begin by expanding the differentials :
Case 1: () By Young’s inequality,
Furthermore, by our assumption that ,
With this implication can now be upper bounded by
where is by Assumption (A1) and Cauchy-Schwarz, and is because . The inequality is by the implication in Eq. (55), which gives . Finally, can be verified as follows:
where is by Young’s inequality, is by Eq. (55), and is by .
Case 2: () We have,
where is by Assumption (A3) and is because
Hence, we have proved the result under both cases. ∎
When , the inequality holds trivially (), so for the rest of this proof, we consider the case . To simplify notation, we leave out the multiplier in all subsequent expressions.
We can verify from Eqs. (11)-(14) and Eq. (18) that when , for any ,
where is by the expression for and established above, and is by Lemma 11 and Cauchy-Schwarz, the last two inequalities follow by algebraic manipulations.
Dividing throughout by gives us that
We can verify that the inequality implies that
This proves the statement of the Lemma. ∎
Assume that . With probability one, for all positive integers ,
By our choice we know that is an integer, thus we have,
where (as defined in Lemma 14). Above, is because , is because (see Eq. (18)) and is by Part 2 of Lemma 14.
where the last inequality uses the fact that in the definition of .
where is by Eq. (56), is by Eq. (57), is by Eq. (56) again, and is by the definition .
Let . Then by the first part of Lemma 14, we know that . From the update rule for , Eq. (17), this must imply that
where is by an algebraic manipulation, is by Eq. (58), is by Eq. (59) and is because . ∎
Let . Then for all , .
If , then for all , . Equivalently,
where .
For the first claim: By definition of the update for , if for any , then . Note that is nondecreasing with , so that , which implies that . Since , the inequalities must hold with equality.
For the second claim: By the definition of ; implies that . From the first claim, we know that for all , . Thus . ∎
D.4 Discretization Error Bound
This follows directly by combining the results of Lemma 32 and Lemma 17. ∎
Suppose that the step size . Then for all ,
where for the last inequality, we use Lemma 34.
For . There exists a and , such that for all , for all positive integers , and for all ,
By the definition of in Eq. (28),
where is by Lemma 32 and Lemma 33. ∎
For every , there exists a , , such that for all , for all positive integers , and for all ,
By definition of in Eq. (18), we know that implies that which further implies that (otherwise must equal by the definition of , in which case ). This then implies that . It must thus be the case that , because otherwise , which contradicts . Thus,
By a standard inequality between and ,
where is by Lemma 6.1, and is by definition of in Eq. (18) and by definition of .
where the final inequality uses our assumption that . Thus,
where by Markov’s inequality, can be verified by using Lemma 6.1 and some algebra.
Next, by the dynamics of we have that
Further by the definition of the dynamics of we get,
where is by the triangle inequality and Young’s inequality, uses Assumption (A1), and uses the fact that .
Therefore, summing the two inequalities above and taking expectations,
where the last inequlaity is by combining Lemma 32, Lemma 33 and Lemma 22 and by noting that by their definition in Eq. (15), and for all , with probability one.
There exists and , such that for all and for all , the right-hand side of the inequality above is upper bounded by
Combining the above with inequality (62), we find that there exists and , such that for all and for all
where is absorbed into due to our assumption that .
For . There exists constants, and , such that for all , for all positive integers , and for all ,
Proof follows by combining the results of Lemma 19 and Lemma 20. ∎
Let be a -dimensional adapted process satisfying for all with probability one. Then
Let us define . Define the function for this proof. The derivates of this function are,
D.5 Putting it all together
In this section, we combine the results from Appendices D.2, D.3 and D.4 to prove Theorem 3. The heart of the proof is Lemma 26, which shows that contracts with probability one at a rate of . This lemma essentially combines the results of Lemmas 27, 28 (proved in Appendix D.2) and Lemmas 29, 30 (proved in Appendix D.3).
where is by Eq. (65) and can be verified from the initialization in Eq. (10) and the definition of the Lyapunov function in Eq. (4.2).
where as defined in Lemma 18.
From Lemma 33, our choice of in Eq. (10) and our definition of in Eq. (18),
This inequality along with (F3) of Lemma 31, and Lemma 6.1 also implies that,
We can take and to be arbitrarily small without any additional computation cost, so let and , so that the terms containing and are less than the other terms.
We can ensure that the second term is less than by setting
We can ensure that the first term is less than by setting
Recalling the definition of in Eq. (9), and , some algebra shows that it suffices to let
The number of steps of the algorithm is thus
With probability one, for all positive integers ,
where . Thus using this characterization of we get,
where is by defintion of in Eq. (6) and inequality is by algebra. Unpacking this further we get that:
where is by Eq. (66), follows by Lemma 12, applied recursively for , while is again by Eq. (66). The equality in can be verified as follows: By Lemma 14 we know that , which implies that based on the dynamics of in Eq. (17). Finally is by definition of in Eq. (19).
For all positive integer , with probability one,
where the last inequality is by Eq. (27).
We can also verify from the definition of in Eq. (18) that . Thus,
where is by Eq. (9) and line is by Eq. (8).
Combining the above with the definition of in Eq. (27) we get,
where is by definition of in Eq. (4.2). is by Eq. (67). is by Eq. (69) and the positivity of , , . is by Eq. (68) and the fact that and for all . The inequalities and are by algebraic manipulations.
Assume that . With probability one, for all positive integers ,
We get the conclusion by summing the results of Lemmas 27, 28, 29 and 30. ∎
Below, we state the lemmas which are needed to prove Lemma 26.
Assume that . For all positive integers , with probability 1,
By the dynamics of , we can verify that
By our choice of , is an integer (see comment following Eq. (8)), and the inequalities above imply that . Thus,
By definition of in Eq. (28),
where is because implies that for all .
Similarly, by the definition of in Eq. (29),
where is again because implies that for all .
For all positive integers , with probability one,
Define and to be indicators for the following events:
By the definition of the Lyapunov function in Eq. (4.2) we find that
We now consider two cases: when and when and prove the result in both of these cases.
Case 1: From the definition of in Eq. (17), we know that . Additionally, . By our choice of ; is an integer (immediately below (8)). Thus it must be that . Hence we have shown that
where is by Eq. (75), is because implies , is by Lemma 10. Inequality is because implies , we can thus verify from Eq. (28) and Eq. (29) that (the detailed proof is identical to proof of Eq. (72) and (73), and is not repeated here). follows by our expression for in Eq. (74) and is again by Eq. (75).
Case 2: In this case, by the definition of (in Eq. (17)) that . Thus,
where is by the expression for in Eq. (74), is because . Inequality is because . The proof of this fact is identical to proof of inequalities Eqs. (72) and (73), and is not repeated here. Finally is by pulling out a factor of , and then using the equality in Eq. (74).
Therefore, summing the two cases, we get our conclusion that
For all positive integers , with probability 1,
where is by Eq. (76), is because , is by Lemma 9, is again because and is again by Eq. (76). ∎
For all positive integers , with probability 1,
Additionally, we can verify from Eq. (18) that implies that and that implies thta . Putting this together, we get
Thus . From the definition of (in Eq. (18)), we see that is either equal to or is equal to , so that it must be that
when . In particular, this implies that
Appendix E Properties of ff
Assume that . The function defined in Eq. (26) has the following properties.
.
.
For all ,
For all , is defined, , and when .
If , for any , .
For ,
We refer to definitions of the functions in Eq. (25) and the definition of in Eq. (26).
and by the definition of and .
are verified from the definitions, noting that and .
To prove this property first we observe that so
By the definition of , if , thus
where is because and for .
The first inequality above is by (F2), (F3) and the definition of .
follows from its expression , and the fact that from (F2), , and for all . For , , so in that case .
where the first inequality follows from (F2), and the second inequality follows from (F3). Under the assumption that , and using the inequality for all , we get .
Thus, for any , let , so that Applying the above with , we get
where we use the fact that .
From our definition of , we know that . In addition, since is monotonically decreasing, , so that
Thus for all . On the other hand, using the fact that ,
where the first inequality is by the definition of for and for , and the second-to-last inequality is by (78).
Appendix F Bounding moments
To bound the discretization error it is necessary to bound the moments of the random variables and . The main results of this section are Lemma 32 (which bounds the moments of and ) and Lemma 33 (which bounds the moments of and ).
For , and for all ,
Let us consider the Lyapunov function .
By calculating the derivaties of we can verify that:
The following are two useful inequalities which we will use in this proof:
Recall from the dynamics defined in Eq. (11) and Eq. (12) that
Thus by studying the evolution of the Lyapunov function we have:
We will bound the three terms separately. We begin by bounding :
where is by invoking Lemma 35, and is by Eq. (80). Next consider the term :
where is by Cauchy-Schwarz and Assumption (A1), is by Eq. (80), is again by Eq. (80), is by Young’s inequality, is again by Young’s inequality, follows by an algebraic manipulation, is by the dynamics defined in Eq. (11), is by Jensen’s inequality and finally is because . Also:
where is by Eq. (80), is by Young’s inequality, follows by definition of in Eq. (6) and is by Young’s inequality, and because .
Putting together the upper bounds on :
where is by Lemma 34, and is by Eq. (80) and Eq. (6) along with some algebra.
Consider an arbitrary positive interger . By Grönwall’s Lemma applied over ,
where and use the fact that , along with for .
Applying the above recursively, using the geometric sum, and Eq. (10), we show that for all positive integers ,
For an arbitrary , we can similarly verify using the above result, Eq. (81), and Grönwall’s Lemma that
We now state and prove some auxillary lemmas that were useful in the proof above.
Assume that . Then for all ,
From the stochastic dynamics defined in Eq. (11), Eq. (12), Eq. (13) and Eq. (14), we can verify that
where is by Itô’s Lemma, is by Assumption (A1), Young’s inequality and by the definition of in Eq. (6), and is again by Young’s inequality and definition of .
Consider an arbitrary , and let . Then for all , we have:
where the final two inequalities are both by our assumption that . ∎
For satisfying ,
Case 1: () By Young’s inequality we get that,
Furthermore, by our assumption that ,
Thus in this case , and can be upper bounded by
where is by -Lipschitz of and Cauchy-Schwarz, and are because and by Eq. (83), the is because
where the second inequality is by again by Eq. (83).
Case 2: ()
By Assumption (A3), -\frac{c_{\kappa}}{L}\bm{\left\langle}x_{t},\nabla_{t}\bm{}\leq-\frac{c_{\kappa}}{\kappa}{\left\|x_{t}\right\|}_{2}^{2}. Thus we can upper bound as follows:
Putting the previous two results together, and using Young’s inequality:
F.2 Proof of Lemma 33
Let us consider the Lyapunov function .
By calculating its derivatives we can verify that
Recall the dynamics of the variables and ,
By Itô’s lemma we can study the time evolution of this Lyapunov function:
where can be proved by an argument similar to the proof of Lemma 35, and is omitted, while follows because
by the definition of . Taking expectations on both sides, the term involving the Brownian motion, , goes to zero. Note also that is distributed according to the invariant distribution for all , therefore,
We now state and prove some auxillary lemmas that were useful in the proof above.
Let be evolved according to the dynamics in Eq. (33). Then for all ,
Let then we have,
If , then
where is by Assumption (A3), is by Assumption (A1), and is by our assumption that .
While I=if , then
where is by Assumption (A1), and is by our assumption that .
By taking expectations with respect to the Brownian motion we get,
Applying this inequality recursively over steps we arrive at,
Let . Then
Let . We calculate derivatives and verify that
where is the identity matrix. By Itô’s Lemma:
Consider the other term on the right-hand side of Eq. (84):
where is by definition of , while and are by Young’s inequality.
Put together into Eq. (84) and taking expectations,
Appendix G Existence of Coupling
We prove the existence of a unique strong solution for inductively: Let be an arbitrary nonnegative integer, and suppose that the lemma statement holds for all . We show that the lemma statement holds for all .
First, we can verify that for ,
that is, is a constant, and so is also a constant.
Next, we find that for , the following is algebraically equivalent to dynamics described by Eqs.(11)–(14):
where we use the fact that takes on a constant value over .
We proceed by applying Theorem 5.2.1 of Øksendal 2013, which states that if the following holds:
For all ,
for some constant (where and are functions of , as defined in Eq. (15), similarly for , and ),
then there is a solution for with the properties:
is unique and -continuous with probability one.
is adapted to the filtration generated by and and for .
We can verify the first condition holds by using Lemma 32 and Lemma 33. Condition 2 holds due to our smoothness assumption, Assumption (A1).
We can verify that Condition 3 also holds using the argument below:
From the definition of in Eq. (15), we know that .
By definition of in Eq. (15),
where we use the upper bound we established on .
To bound the first term, we consider two cases:
If , and we are done.
If , we verify that the transformation has Jacobian , so that . By our earlier assumption that , we know that for all . Therefore,
By the triangle inequality and some algebra, we obtain:
where the first two inequalities are due to the triangle inequality. Combined with the fact that for all , we can bound Eq. (85) by .
A similar argument can be used to show that is Lipschitz. Let . Then we verify that
The proof is almost identical to the proof of (85), so we omit it, but highlight two crucial facts:
Thus we find that Condition 3 is satisfied with , and in turn show that (a)-(c) hold for . From Eq. (17) we know that is a function of . Thus we have shown the existence of a unique solution for , where is -continuous.
The proof of the lemma now follows by induction over . ∎
Let and be two independent Brownian motions, and let be the -algebra generated by , ; , and .
For all , the stochastic process defined in Eqs. (27) has a unique solution such that is -continuous with probability one, and satisfies the following, for all :
is adapted to the filtration .
The proof is almost identical to that of Lemma 5. The main additional requirement is showing that there exists a constant such that for any and ,
with (resp ) being a function of (resp ) as defined in (15). and being a function of as defined in (18). In the proof of Lemma 5, we already showed that and are uniformly bounded and lipschitz, thus it is sufficient to show that
Thus using item (F2) of Lemma 31 and item 2 of Lemma 6.
this implies 87 which in turn implies (86). Note that .
Appendix H Coupling and Discretization
We will show that is a Brownian motion by using Levy’s characterization. The conclusion then follows immediately from the dynamics defined in Eq. (5).
Since and are Brownian motions, is also a continuous martingale with respect to the filtration . Further the quadratic variation of over an interval is
where follows by the eigenvalue decomposition of the matrix .
Thus the quadratic variation of over the interval is , thus satisfying Levy’s characterization of a Brownian motion.
Using similar steps as Lemma 4, we can verify that
is a Brownian motion. The proof follows immediately. ∎
Given , the solution , for , of the discrete underdamped Langevin diffusion defined by the dynamics in Eq. (7) is
It can be easily verified that the above expressions have the correct initial values . By taking derivatives, one can also verify that they satisfy the stochastic differential equations in Eq. (7). ∎
Conditioned on , the solution of Eq. (7) is a Gaussian with mean,
Consider some .
It follows from the definition of Brownian motion that the distribution of is a -dimensional Gaussian distribution. We will compute its moments below, using the expression in Lemma 39. Computation of the conditional means is straightforward, as we can simply ignore the zero-mean Brownian motion terms:
The conditional variance for only involves the Brownian motion term:
The Brownian motion term for is given by
Here the second equality follows by Fubini’s theorem. The conditional covariance for now follows as
Finally we compute the cross-covariance between and ,
We thus have an explicitly defined Gaussian. Notice that we can sample from this distribution in time linear in , since all coordinates are independent. ∎