Log-Derivative Trick for Parametric Markov Chains

In this paper, we consider the parameter synthesis and optimization problem for parametric Markov decision processes (pMDPs), the extension of classical MDPs where exact probability values are replaced by parametric expressions. Computing the rational function $f_{\lsf}$ that maps parameter valuations to the satisfaction value of a PRCTL property $\lsf$ is a computationally expensive task, particularly for pMDPs where the optimal policy may vary across the parameter space. We adopt the scenario approach to efficiently synthesize a probably approximately correct (PAC) approximation $\ApproxFunOfProperty{f}$ of $f_{\lsf}$: by sampling parameter configurations and solving a linear program, we obtain a polynomial approximation whose error margin $\margin$ is guaranteed, with prescribed confidence, for all but an $\errorRate$-fraction of the parameter domain under the sampling distribution. We further show how this PAC framework can be combined with statistical model checking (SMC), enabling the analysis of black-box parametric models. Building on the PAC approximation, we integrate the DIRECT (DIviding RECTangles) algorithm for derivative-free global optimization over the parameter space. We establish conditional optimality-gap guarantees: under explicit Lipschitz and PAC-good-set assumptions, the difference between the true optimum $f_{\lsf}(\parameters^{*})$ and the value found by DIRECT is bounded by a partition-diameter term and, in the PAC case, an additional approximation-error term. An empirical evaluation on 2997 benchmarks focuses on the new DIRECT-based optimization component. The results show that DIRECT variants solve fewer instances than the scenario optimizer, but on their common successful instances they often return slightly better objective values and usually run faster, while remaining close to the scenario values within the PAC margin.

Gradient estimation -- the task of computing the gradient of the expected value of a probabilistic program -- has diverse applications in scientific computing, but is notoriously difficult because of issues such as high-dimensional integration, discrete random choices, and complex stochastic dependencies. This article introduces gradient inference, a new approach to developing sound and efficient gradient estimators for probabilistic programs. Gradient inference rests on a formal reduction from a gradient estimation problem to a closely related probabilistic inference problem, whose solution can be differentiated to obtain a gradient estimator. This inference problem is obtained by applying two powerful statistical operations -- coupling and factorization -- to the input probabilistic program. Our reduction lets us leverage the rich toolkit of probabilistic inference algorithms to design novel gradient estimators that extend and improve upon existing methods. We introduce GradInf, a probabilistic programming system that facilitates the sound and automated implementation of gradient inference. GradInf is centered around programmable source-to-source transformations for coupling and factorizing higher-order probabilistic programs, whose soundness is proven in terms of a denotational semantics. Key to our development is the use of information-flow typing to allow random choices in a probabilistic program to be factored out and partially evaluated, which improves our ability to deploy sophisticated probabilistic inference algorithms. The resulting system offers practitioners a principled framework for designing gradient estimators. We apply GradInf to several challenging case studies, showing that it can express prominent gradient estimators from the literature and enables the construction of new state-of-the-art estimators that outperform the best existing baselines.

Exact stochastic simulation of continuous-time Markov chains (CTMCs) is essential when discreteness and noise drive system behavior, but the hard categorical event selection in Gillespie-type algorithms blocks gradient-based learning. We eliminate this constraint by decoupling forward simulation from backward differentiation, with hard categorical sampling generating exact trajectories and gradients propagating through a continuous massively-parallel Gumbel-Softmax straight-through surrogate. Our approach enables accurate optimization at parameter scales over four orders of magnitude beyond existing simulators. We validate for accuracy, scalability, and reliability on a reversible dimerization model (0.09% error), a genetic oscillator (1.2% error), a 203,796-parameter gene regulatory network achieving 98.4% MNIST accuracy (a prototypical deep-learning multilayer perceptron benchmark), and experimental patch-clamp recordings of ion channel gating (R^2 = 0.987) in the single-channel regime. Our GPU implementation delivers 1.9 billion steps per second, matching the scale of non-differentiable simulators. By making exact stochastic simulation massively parallel and autodiff-compatible, our results enable high-dimensional parameter inference and inverse design across systems biology, chemical kinetics, physics, and related CTMC-governed domains.