Trajectory Design and Budgeted Querying for Digital Twin Calibration

Here, we explore the problem of error propagation mitigation in modular digital twins as a sequential decision process. Building on a companion study that used a Hidden Markov Model (HMM) to infer latent error regimes from surrogate-physics residuals, we develop a Markov Decision Process (MDP) in which the inferred regimes serve as states, corrective interventions serve as actions, and a scalar reward that takes into consideration the cost-benefit tradeoff between system fidelity and maintenance expense. The baseline transition matrix is extracted from the HMM-learned parameters. We then extend the formulation to a Partially Observable MDP (POMDP) that accounts for the imperfect nature of regime classification by maintaining a belief distribution updated via Bayesian filtering, with the HMM confusion matrix serving as the observation model. Both formulations are solved via dynamic programming and validated through Gillespie stochastic simulation. We then benchmark two model-free reinforcement learning algorithms, Q-learning and REINFORCE, to assess whether effective policies can be learned without explicit model knowledge. A systematic comparison of different intervention policies demonstrates that the MDP policy achieves the highest cumulative reward and fraction of time in nominal operation, while the POMDP recovers approximately 95% of MDP performance under realistic observation noise. Sensitivity analyses across observation quality, repair probability, and discount factor confirm the robustness of these conclusions, and the major gaps in the policy hierarchy are statistically significant at $p < 0.001$. The gap between MDP and POMDP performance quantifies the value of information providing a principled criterion for investing in improved classification accuracy.

Bayesian model calibration is central to digital twins and computer experiments, as it aligns model outputs with field observations by estimating calibration parameters and correcting systematic model bias. Classical Bayesian calibration introduces latent parameters and a discrepancy function to model bias, but suffers from parameter--discrepancy confounding and is typically formulated as an offline procedure under a stationary data-generating assumption. These limitations are restrictive in modern digital twin applications, where systems evolve over time and may exhibit gradual drift and abrupt regime shifts. While data assimilation methods enable sequential updates, they generally do not explicitly model systematic bias and are less effective under abrupt changes. We propose Bayesian Recursive Projected Calibration (BRPC), an online Bayesian calibration framework for streaming data under simulator mismatch and nonstationarity. BRPC extends projected calibration to the online setting by separating a discrepancy-free particle update for calibration parameters from a conditional Gaussian process update for discrepancy, preserving identifiability while enabling bias-aware adaptation under gradual system evolution. To handle abrupt changes, BRPC is integrated with restart mechanisms that detect regime shifts and reset the calibration process. We establish theoretical guarantees for both components, including tracking performance under gradual evolution and false-alarm and detection behavior for restart mechanisms. Empirical studies on synthetic and plant-simulation benchmarks show that BRPC improves calibration accuracy under gradual changes, while restart-augmented BRPC further improves robustness and predictive performance under abrupt regime shifts compared to sliding-window Bayesian calibration and data assimilation baselines.

A digital twin (DT) is a virtual model of a real-world system that can assist decision-making by simulating scenarios induced by different policies. However, typical machine learning-based DTs do not optimise for this use case. We prove that, when model capacity is limited, training DTs to minimise one-step transition errors can produce suboptimal models for ranking sets of policies according to a reward function. We further show that this holds empirically, even with expressive model classes. To address this, we introduce $\text{DT}^2$, a decision-targeted DT training paradigm. Firstly, $\text{DT}^2$ uses fitted Q-evaluation to estimate values of candidate policies from offline data. A DT is then trained to generate rollouts that preserve pairwise policy rankings derived from these proxy ground-truth values with an architecture-agnostic loss function. We empirically demonstrate the efficacy of our method across a range of settings and architectures. $\text{DT}^2$ consistently improves policy ranking and reduces decision regret during policy selection relative to conventional DT training, both for policies used during training and for unseen policies, while maintaining a good level of raw simulation fidelity.