Modeling & Simulation
Decision-Value Attribution in Predict-then-Optimize Systems
Ziliaskopoulos, Konstantinos, Vinel, Alexander, Smith, Alice E.
Predictive models are increasingly embedded in operational decision-making, yet standard explanation methods typically explain forecasts rather than the decisions those forecasts induce. This distinction is important in predict-then-optimize systems: large forecast changes may leave the optimizer's action unchanged, while small changes can alter the selected decision and its realized value. We propose Decision Value Attribution (DVA), a Shapley-based framework for attributing the value of a fixed prediction--optimization pipeline. The framework defines cooperative games whose payoff is the downstream decision value, allowing the players to be information sources, optimization or design parameters, or both. We present three variants: InfoDVA attributes value to features, DesignDVA attributes value to operational configurations, and Decision-Value Interactions (DVI) quantifies how information and design jointly create value. We further distinguish post-DVA, which evaluates decisions using realized outcomes, from pre-DVA, which evaluates decisions under the model's full prediction. This separation turns attribution into a decision-level diagnostic of whether the model's operational beliefs align with realized performance. The resulting attributions are expressed in the units of the operational objective and decompose the gain or loss relative to a baseline. Case studies in electricity storage arbitrage and emergency medical service coverage show that predictive explanations can be poor proxies for operational value, that DVA can guide targeted information-control interventions, and that optimization configurations determine when predictive information is decision-relevant.
A Bayesian latent Gaussian process framework for aerodynamic uncertainty quantification
Davis, Geoffrey, Renganathan, Ashwin
Predicting the aerodynamic performance (e.g. lift, drag, and moment coefficients) of an aircraft is challenging -- computational models are biased and direct simulations are prohibitive. A pragmatic way to overcome this limitation is by calibrating low-fidelity computational predictions with experimental measurements. This, however, requires calibrating against \emph{sparse} measurements contaminated with \emph{uncertainty} in both the control inputs and the measured aerodynamic response. We develop a methodology to address this problem based on Gaussian process surrogates and the classical Kennedy-O'Hagan calibration. A surrogate model learned on abundant-but-cheap low-fidelity data is calibrated with a sparse set of measurement data. Crucialy, we develop a Bayesian latent Gaussian process based approach that marginalizes the calibrated surrogate model over the input uncertainty, while also matching the marginal mean and variance of the measured output uncertainty. Once calibrated, our surrogate model predicts the uncertainty in aerodynamic coefficients with very high accuracy, including at extrapolative input settings. We validate our calibrated surrogate model predictions against measurement data with \emph{true} uncertainty intervals to demonstrate that the model places $94.2-95.8\%$ of its predictive samples inside the released $95\%$ truth intervals, with endpoint cumulative probabilities very close to the nominal 0.025 and 0.975 levels.
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FlowNet Modeling Dynamic Temporal Systems via Flow Propagation
Accurately modeling complex dynamic spatio-temporal systems requires capturing flow-mediated interdependencies and context-sensitive interaction dynamics. Existing methods, predominantly graph-based or attention-driven, rely on similaritydriven connectivity assumptions, neglecting asymmetric flow exchanges that govern system evolution. We propose Spatio-Temporal Flow, a physics-inspired paradigm that explicitly models dynamic node couplings through quantifiable flow transfers governed by conservation principles. Building on this, we design FlowNet, a novel architecture leveraging flow tokens as information carriers to simulate source-todestination transfers via Flow Allocation Modules, ensuring state redistribution aligns with conservation laws. FlowNet dynamically adjusts the interaction radius through an Adaptive Spatial Masking module, suppressing irrelevant noise while enabling context-aware propagation. A cascaded architecture enhances scalability and nonlinear representation capacity. Experiments demonstrate that FlowNet significantly outperforms existing state-of-the-art approaches on seven metrics in the modeling of three real-world systems, validating its efficiency and physical interpretability. We establish a principled methodology for modeling complex systems through spatio-temporal flow interactions.
Conformal Prediction for Ensembles: Improving Efficiency via Score-Based Aggregation
Distribution-free uncertainty estimation for ensemble methods is increasingly desirable due to the widening deployment of multi-modal black-box predictive models. Conformal prediction is one approach that avoids making strong distributional assumptions. Methods for conformal aggregation have been proposed for ensembled prediction, where the prediction regions of individual models are merged to retain coverage guarantees while minimizing conservatism. Merging the prediction regions directly, however, can miss out on opportunities to further reduce conservatism by exploiting structures present in the conformal scores. We, therefore, propose a novel framework that extends the standard scalar formulation of a score function to a multivariate score that produces more efficient prediction regions. We then demonstrate that such a framework can be efficiently leveraged in both classification and predict-then-optimize regression settings downstream and empirically show the advantage over alternate conformal aggregation methods.
Less is More: Unlocking Specialization of Time Series Foundation Models via Structured Pruning
Scaling laws motivate the development of Time Series Foundation Models (TSFMs) that pre-train vast parameters and achieve remarkable zero-shot forecasting performance. Surprisingly, even after fine-tuning, TSFMs cannot consistently outperform smaller, specialized models trained on full-shot downstream data. A key question is how to realize effective adaptation of TSFMs for a target forecasting task. Through empirical studies on various TSFMs, the pre-trained models often exhibit inherent sparsity and redundancy in computation, suggesting that TSFMs have learned to activate task-relevant network substructures to accommodate diverse forecasting tasks. To preserve this valuable prior knowledge, we propose a structured pruning method to regularize the subsequent fine-tuning process by focusing it on a more relevant and compact parameter space. Extensive experiments on seven TSFMs and six benchmarks demonstrate that fine-tuning a smaller, pruned TSFM significantly improves forecasting performance compared to fine-tuning original models. This "prune-then-finetune" paradigm often enables TSFMs to achieve state-of-the-art performance and surpass strong specialized baselines.
Conformal Prediction in The Loop: AFeedback-Based Uncertainty Model for Trajectory Optimization
Conformal Prediction (CP) is a powerful statistical machine learning tool to construct uncertainty sets with coverage guarantees, which has fueled its extensive adoption in generating prediction regions for decision-making tasks, e.g., Trajectory Optimization (TO) in uncertain environments. However, existing methods predominantly employ a sequential scheme, where decisions rely unidirectionally on the prediction regions, and consequently the information from decision-making fails to be fed back to instruct CP. In this paper, we propose a novel Feedback-Based CP (Fb-CP) framework for shrinking-horizon TO with a joint risk constraint over the entire mission time. Specifically, a CP-based posterior risk calculation method is developed by fully leveraging the realized trajectories to adjust the posterior allowable risk, which is then allocated to future times to update prediction regions. In this way, the information in the realized trajectories is continuously fed back to the CP, enabling attractive feedback-based adjustments of the prediction regions and a provable online improvement in trajectory performance. Furthermore, we theoretically prove that such adjustments consistently maintain the coverage guarantees of the prediction regions, thereby ensuring provable safety. Additionally, we develop a decision-focused iterative risk allocation algorithm with theoretical convergence analysis for allocating the posterior allowable risk which closely aligns with Fb-CP. Furthermore, we extend the proposed method to handle distribution shift. The effectiveness and superiority of the proposed method are demonstrated through benchmark experiments.
Learning with Calibration: Exploring Test-Time Computing of Spatio-Temporal Forecasting
Spatio-temporal forecasting is crucial in many domains, such as transportation, meteorology, and energy. However, real-world scenarios frequently present challenges such as signal anomalies, noise, and distributional shifts. Existing solutions primarily enhance robustness by modifying network architectures or training procedures. Nevertheless, these approaches are computationally intensive and resourcedemanding, especially for large-scale applications. In this paper, we explore a novel test-time computing paradigm, namely learning with calibration, ST-TTC, for spatio-temporal forecasting. Through learning with calibration, we aim to capture periodic structural biases arising from non-stationarity during the testing phase and perform real-time bias correction on predictions to improve accuracy. Specifically, we first introduce a spectral-domain calibrator with phase-amplitude modulation to mitigate periodic shift and then propose a flash updating mechanism with a streaming memory queue for efficient test-time computation.
SeasonBench-EA: AMulti-Source Benchmark for Seasonal Prediction and Numerical Model Post-Processing in East Asia
Seasonal-scale climate prediction plays a critical role in supporting agricultural planning, disaster prevention, and long-term decision making. In particular, reliable forecasts issued 1-6 months in advance are essential for early warning of flood and drought risks associated with precipitation during the East Asian summer monsoon season. However, while the use of machine learning techniques has advanced rapidly in weather and subseasonal-to-seasonal forecasting, partly driven by the availability of benchmark datasets, their application to seasonal-scale prediction remains limited. Existing seasonal prediction primarily relies on ensemble forecasts from numerical models, which, while physically grounded, are subject to biases and uncertainties at long lead times. Motivated by these challenges, we propose SeasonBench-EA, a benchmark dataset for seasonal prediction in East Asia region.