Abstract
The multilevel Monte Carlo (MLMC) method for continuous-time Markov chains, first introduced by Anderson and Higham (SIAM Multiscal Model Simul 10(1):146–179, 2012), is a highly efficient simulation technique that can be used to estimate various statistical quantities for stochastic reaction networks, in particular for stochastic biological systems. Unfortunately, the robustness and performance of the multilevel method can be affected by the high kurtosis, a phenomenon observed at the deep levels of MLMC, which leads to inaccurate estimates of the sample variance. In this work, we address cases where the high-kurtosis phenomenon is due to catastrophic coupling (characteristic of pure jump processes where coupled consecutive paths are identical in most of the simulations, while differences only appear in a tiny proportion) and introduce a pathwise-dependent importance sampling (IS) technique that improves the robustness and efficiency of the multilevel method. Our theoretical results, along with the conducted numerical experiments, demonstrate that our proposed method significantly reduces the kurtosis of the deep levels of MLMC, and also improves the strong convergence rate from \(\beta =1\) for the standard case (without IS), to \(\beta =1+\delta \), where \(0<\delta <1\) is a user-selected parameter in our IS algorithm. Due to the complexity theorem of MLMC, and given a pre-selected tolerance, \(\text {TOL}\), this results in an improvement of the complexity from \({\mathcal {O}}\left( \text {TOL}^{-2} \log (\text {TOL})^2\right) \) in the standard case to \({\mathcal {O}}\left( \text {TOL}^{-2}\right) \), which is the optimal complexity of the MLMC estimator. We achieve all these improvements with a negligible additional cost since our IS algorithm is only applied a few times across each simulated path.
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Notes
Hereafter, we use \(\text {Prob}\left( A;B\right) \) and \(\mathrm {E}\left[ A;B\right] \) to denote the conditional probability and conditional expectation of A given B, respectively.
\(\alpha _{j,i}\) molecules of the species \(S_i\) are consumed and \(\beta _{j,i}\) are produced. Thus, \((\alpha _{j,i},\beta _{j,i}) \in {\mathbb {N}}^2\) but \(\beta _{j,i}-\alpha _{j,i}\), can be a negative integer, constituting the vector \(\varvec{\nu }_j=\left( \beta _{j,1}-\alpha _{j,1},\dots ,\beta _{j,d}-\alpha _{j,d}\right) \in {\mathbb {Z}}^d\).
We refer to Li (2007) for the underlying assumptions and proofs of this statement, in the context of the TL scheme.
We set \(L_0=0\) unless otherwise stated. In our numerical experiments, we select \(L_0\) such that \(\mathrm {Var}\left[ g_{L_0+1}{-}g_{L_0}\right] \ll \mathrm {Var}\left[ g_{L_0}\right] \), in order to ensure the stability of the variance of the coupled paths of our MLMC estimator.
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Acknowledgements
This work was supported by the KAUST Office of Sponsored Research (OSR) under Award No. URF/1/2584-01-01 and the Alexander von Humboldt Foundation. C. Ben Hammouda and R. Tempone are members of the KAUST SRI Center for Uncertainty Quantification in Computational Science and Engineering. The authors would like to thank Dr. Alvaro Moraes and Sophia Franziska Wiechert for their helpful and constructive comments. The authors are also very grateful to the anonymous referees for their valuable comments and suggestions that greatly contributed to shape the final version of the work.
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Appendices
Appendix A: Proofs of Lemma 4.1 and Theorems 4.1 and 4.2
Proof of Lemma 4.1
We denote by \(K=\sum _{n \in S} k_n\), \(L_{\ell }\left( j\right) \) the likelihood evaluated at \(K=j\). Then, for \(p\ge 1\) and \(0\le \delta <1\), and using relation (4.4), we write
Using Assumption 4.1(a), we have
Now, let us examine the second sum in the right-hand side of (A.1). First, observe that \(B_{0j}=0, \, \forall j \ge 1\) and \(B_{i0}=0, \, \forall i \ge 1\). Although the first observation is clear, we need to explain the second observation, which is mainly due to the fact that \({\overline{\pi }}\left( \left|\Delta g_{\ell }(T)\right|=i, K= 0 ; \left( {\mathcal {F}}_{N_{\ell }-1}, {\mathcal {I}}^s_{\ell }={\mathcal {S}}\right) \right) =0\), \(\forall i \ge 1\). For the purpose of simplification, let us consider \(g_{\ell }={\overline{X}}_{\ell }\); then considering the first interval in the coarse level, and using the coupling equation (2.6), we have: (i) At \(t=0\): \({\overline{X}}_{\ell }(0)={\overline{X}}_{\ell -1}(0)\) and \(\Delta a^1_{\ell -1,0}=0\). (ii) At \(t=\Delta t_{\ell }\): \({\overline{X}}_{\ell }(\Delta t_{\ell })={\overline{X}}_{\ell -1}(\Delta t_{\ell })\) and \(\Delta a^2_{\ell -1,0}=a({\overline{X}}_{\ell }(\Delta t_{\ell }))-a({\overline{X}}_{\ell -1}(0))\). (iii) At \(t=t_1=2\Delta t_{\ell }\): if \(\Delta a^2_{\ell -1,0}=0\), then we simulate this step under the old measure and consequently we will have \({\overline{X}}_{\ell }(t_1)={\overline{X}}_{\ell -1}(t_1)\) otherwise if \(\Delta a^2_{\ell -1,0} \ne 0\), then we simulate this step under the IS measure, but since \(j=0\), then we will have \({\overline{X}}_{\ell }(t_1)={\overline{X}}_{\ell -1}(t_1)\). Therefore, in both scenarios, we will have the same situation at the start, \(t_0=0\). Therefore, we conclude that \({\overline{\pi }}\left( \left|\Delta g_{\ell }(T)\right|=i, K= 0 ; \left( {\mathcal {F}}_{N_{\ell }-1}, {\mathcal {I}}^s_{\ell }={\mathcal {S}}\right) \right) =0\), \(\forall \, i \ge 1\) and \(B_{i0}=0\), \(\forall \, i \ge 1\).
Then, using Assumptions 4.1(b) and 4.1(c), we obtain
Therefore, using (A.1), (A.2) and (A.3), we conclude Lemma 4.1, that is
such that \(h_{p,\ell } \underset{\Delta t_{\ell } \rightarrow 0}{\longrightarrow 0}\). \(\square \)
Proof of Theorem 4.1
Let \(0 \le \delta < 1\). In the first step of the proof, we want to show that
Let us first show that \(\text {Var}_{{\overline{\pi }}_{\ell }}\left[ Y_{\ell }\right] \underset{\Delta t_{\ell } \rightarrow 0}{\sim } \mathrm {E}_{{\overline{\pi }}_{\ell }}\left[ Y_{\ell }^2\right] \). In fact,
Therefore, we need to show that \(I_1:=\frac{ \left( \mathrm {E}_{{\overline{\pi }}_{\ell }}\left[ Y_{\ell }\right] \right) ^2}{\mathrm {E}_{{\overline{\pi }}_{\ell }}\left[ Y_{\ell }^2\right] } \underset{\Delta t_{\ell }\rightarrow 0}{\longrightarrow }0\).
Due to the order one weak error convergence, there exists a constant \(d_1>0\) such that \(\left( \mathrm {E}_{{\overline{\pi }}_{\ell }}\left[ Y_{\ell }\right] \right) \le d_1 \Delta t_{\ell }\). Therefore, using Lemma 4.1 and Assumption 4.2, we obtain
Therefore, we conclude that
Now, let us show that \(\mathrm {E}_{{\overline{\pi }}_{\ell }}\left[ \left( Y_{\ell }-\mathrm {E}_{{\overline{\pi }}_{\ell }}\left[ Y_{\ell }\right] \right) ^4\right] \underset{\Delta t_{\ell } \rightarrow 0}{\sim } \mathrm {E}_{{\overline{\pi }}_{\ell }}\left[ Y_{\ell }^4\right] \). In fact,
Therefore, we need to show that \(I_2, I_3, I_4 \underset{\Delta t_{\ell }\rightarrow 0}{\longrightarrow }0\).
Using Lemma 4.1 and Assumption 4.2, we obtain
Similarly for \(I_2\), using Lemma 4.1 and Assumptions 4.2 and 4.3, we obtain
Finally, for \(I_3\), using Lemma 4.1 and Assumptions 4.2 and 4.3, we obtain
Therefore, we conclude that
Finally, using (A.4), (A.5), Lemma 4.1 and Assumptions 4.2 and 4.3, we obtain
\(\square \)
Proof of Theorem 4.2
Let \(0< \delta < 1\). Then, using (A.4), Lemma 4.1 and Assumptions 4.2 and 4.3, we obtain
\(\square \)
Appendix B: Numerical evidence of Assumption 4.1
In Figs. 20, 21 and 22, we plot the histograms, for Examples 5.1, 5.2 and 5.3, with \(\delta =0.5\), corresponding to \(\# \{ \text {IS steps : s.t.}\, {\overline{K}}:=\sum _{j \in {\mathcal {J}}_1} \sum _{n \in {\mathcal {S}}_j}k^j_n>0\}\), that is the number of times where we perform IS and succeeded to separate the two paths. These Figs. show that our assumption 4.1 (c) is valid since for small values of \(\Delta t_{\ell }\), we have at most one jump created by IS such that it separates the two paths.
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Ben Hammouda, C., Ben Rached, N. & Tempone, R. Importance sampling for a robust and efficient multilevel Monte Carlo estimator for stochastic reaction networks. Stat Comput 30, 1665–1689 (2020). https://doi.org/10.1007/s11222-020-09965-3
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DOI: https://doi.org/10.1007/s11222-020-09965-3
Keywords
- Multilevel Monte Carlo
- Continuous-time Markov chains
- Stochastic reaction networks
- Stochastic biological systems
- Importance sampling