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Various real-world scientific applications involve the mathematical modeling of complex uncertain systems with numerous unknown parameters. Accurate parameter estimation is often practically infeasible in such systems, as the available training data may be insufficient and the cost of acquiring additional data may be high. In such cases, based on a Bayesian paradigm, we can design robust operators retaining the best overall performance across all possible models and design optimal experiments that can effectively reduce uncertainty to enhance the performance of such operators maximally. While objective-based uncertainty quantification (objective-UQ) based on MOCU (mean objective cost of uncertainty) provides an effective means for quantifying uncertainty in complex systems, the high computational cost of estimating MOCU has been a challenge in applying it to real-world scientific/engineering problems. In this work, we propose a novel scheme to reduce the computational cost for objective-UQ via MOCU based on a data-driven approach. We adopt a neural message-passing model for surrogate modeling, incorporating a novel axiomatic constraint loss that penalizes an increase in the estimated system uncertainty. As an illustrative example, we consider the optimal experimental design (OED) problem for uncertain Kuramoto models, where the goal is to predict the experiments that can most effectively enhance robust synchronization performance through uncertainty reduction. We show that our proposed approach can accelerate MOCU-based OED by four to five orders of magnitude, without any visible performance loss compared to the state-of-the-art. The proposed approach applies to general OED tasks, beyond the Kuramoto model., Comment: 14 pages, 5 figures, accepted by Engineering Applications of Artificial Intelligence

The need for efficient computational screening of molecular candidates that possess desired properties frequently arises in various scientific and engineering problems, including drug discovery and materials design. However, the large size of the search space containing the candidates and the substantial computational cost of high-fidelity property prediction models makes screening practically challenging. In this work, we propose a general framework for constructing and optimizing a virtual screening (HTVS) pipeline that consists of multi-fidelity models. The central idea is to optimally allocate the computational resources to models with varying costs and accuracy to optimize the return-on-computational-investment (ROCI). Based on both simulated as well as real data, we demonstrate that the proposed optimal HTVS framework can significantly accelerate screening virtually without any degradation in terms of accuracy. Furthermore, it enables an adaptive operational strategy for HTVS, where one can trade accuracy for efficiency.

Recent advances in objective-based uncertainty quantification (objective-UQ) have shown that such a goal-driven approach for quantifying model uncertainty is extremely useful in real-world problems that aim at achieving specific objectives based on complex uncertain systems. Central to this objective-UQ is the concept of mean objective cost of uncertainty (MOCU), which provides effective means of quantifying the impact of uncertainty on the operational goals at hand. MOCU is especially useful for optimal experimental design (OED) as the potential efficacy of an experimental (or data acquisition) campaign can be quantified by estimating the MOCU that is expected to remain after the campaign. However, MOCU-based OED tends to be computationally expensive, which limits its practical applicability. In this paper, we propose a novel machine learning (ML) scheme that can significantly accelerate MOCU computation and expedite MOCU-based experimental design. The main idea is to use an ML model to efficiently search for the optimal robust operator under model uncertainty, a necessary step for computing MOCU. We apply the proposed ML-based OED acceleration scheme to design experiments aimed at optimally enhancing the control performance of uncertain Kuramoto oscillator models. Our results show that the proposed scheme results in up to 154-fold speed improvement without any degradation of the OED performance.