The Inference Report

Digital twin technologies have the potential to improve operational flexibility and responsiveness capabilities of nuclear systems. To provide decision support, cyber event characterization, state estimation, predictive control, and real-time dynamic processing of operational data, however, an efficient digital twin needs to integrate multiple models (data-driven as well as physics-based) with explainability while at the same time maintain two-way synchronization with the physical facility at a time constant less than its operational cycle. In this work, we present the Purdue University Reactor One Digital Twin (PUR-1 DT), a cyber-physical digital twin with a complete high-fidelity physics-based and AI-driven virtual model stack (neutronics, thermal-hydraulics, point kinetics) which provides closed-loop explainable diagnostics, forecasting, predictive control, and action recommendation back to the reactor via two-way communications and a cyber-physical testbed. We demonstrate real-time synchronized state estimation and short-term forecasting over a full reactor operational cycle and conduct a series of benchmarking experiments to validate accuracy and latency. Our results show good agreement with experimental results and lay the groundwork for further development and experimental demonstration of DT-enabled functionalities in real-world facilities.

Scientific computing is undergoing rapid transformation as advances in artificial intelligence, heterogeneous computing, automation, and data-intensive research reshape not only computational tools but also the institutions, workforce models, and collaborative practices that support scientific discovery. This report synthesizes insights from the 2026 Workshop on Next-Generation Ecosystems for Scientific Computing, the second in a three-year series focused on strengthening scientific computing ecosystems through socio-technical co-design. Workshop discussions identified four interdependent strategic themes: software ecosystems for AI-enabled scientific discovery; trust, validation, and traceability; human-AI teaming and paradigm shifts; and workforce, pedagogy, and governance. The report translates these themes into eight priorities for community action spanning shared research infrastructure, trust and traceability, user experience, human-AI teaming, workforce development, cross-sector coordination, stewardship and sustainability, and evaluation of scientific value. Together, these priorities outline directions for building scientific computing ecosystems that remain trustworthy, sustainable, innovative, and resilient as AI assumes a growing role in scientific work.

Multimodal protein language models (pLMs) learn joint protein sequence-structure distributions, and their generation performance should also depend critically on inference-time sampling strategies. Yet prior work has focused more on model training than on how inference-time strategies behave. In this paper, we establish a three-stage investigation framework to empirically study the inference design space of multimodal pLMs across three representative pLMs and four fundamental tasks. We evaluate vanilla sampling, task-specific classifier-free guidance, and reward-guided beam search on multimodal pLMs, corresponding to controls over sampling distributions, per-step logits, and parallel trajectories. Throughout the complementary advancements centered on exploration-exploitation trade-off, we (1) reveal the suboptimality of default inference protocols and identify task-oriented sampling preferences; (2) observe substantial quantitative gains across tasks, consistently boosting the upper bound performance of multimodal pLMs without updating model parameters; (3) derive conclusions about base models that differ from prior consensus.

Probabilistic full-field reconstruction provides uncertainty-aware response evidence for structural reliability assessment, yet inference from sparse and noisy measurements remains underdetermined. Most existing methods overlook shifts between offline training and operational distributions. Under such shifts, posterior intervals may become miscalibrated, causing the reported uncertainty to lose its probabilistic meaning. This study proposes Modal Residual Flow Matching with Context-Conditioned Affine Spread Transport (MoRF-AST) for calibrated structural virtual sensing under changing operating conditions. MoRF constructs an analytic Gaussian reference posterior in normalized modal coordinates and trains a conditional flow only on posterior-whitened residuals. At deployment, AST estimates response scale from historical measurements at installed sensors and uses gated, mean-preserving Bures-Wasserstein transport to adjust posterior spread. On a bridge-deck benchmark, MoRF achieves a posterior-mean normalized root-mean-square error (NRMSE) of 7.20%, compared with 16.1% and 17.9% for two direct conditional flows. Across eight shifted traffic domains, AST reduces MoRF's cross-domain average coverage error from 0.0535 to 0.0236, a 55.9% reduction, while preserving posterior-mean accuracy. The same transport does not improve the tested alternatives in aggregate, showing that calibration gains require its direction to match the base posterior's dispersion bias. MoRF-AST provides a data-efficient framework for probabilistic full-field reconstruction whose uncertainty remains interpretable under scale-dominated operational distribution shifts. More broadly, this work highlights the need to calibrate uncertainty under changing operational distributions, thereby supporting trustworthy probabilistic modeling and reliability-informed decision-making in civil and infrastructure engineering.

Mission-critical intelligent systems often operate under time-varying limitations that reduce control authority and change the admissible safe operating envelope. In such settings, a safety certificate learned under nominal conditions may become invalid as system capability changes. To address this challenge, this paper proposes a degradation-aware, data-driven safety-filtering framework that learns a safe set from data, updates it online, and enforces the resulting learned barrier through a time-varying control barrier function (CBF). A nominal safe envelope is first learned from operational data using a radial basis function (RBF)-kernel support vector machine (SVM), whose decision function serves as the initial CBF candidate. To capture capability-induced safe-set contraction, a continuous-time decremental SVM update law is developed so that selected support-vector coefficients are reduced according to a degradation signal. A homotopy-smoothed SVM-CBF is then introduced to avoid discontinuous changes in the learned barrier during active-set transitions. The resulting time-varying learned barrier is enforced using a quadratic-program-based safety filter under degraded input constraints. Forward invariance of the learned time-varying safe set and recursive feasibility of the safety filter are established. Simulation results on a vertical takeoff and landing (VTOL) model show that the proposed method maintains safety under reduced control authority and avoids abrupt barrier-switching effects during safe-set contraction.

This work presents a data-driven methodology for multi-objective optimization under uncertainty of process parameters in the fused filament fabrication (FFF) process. The proposed approach optimizes the process parameters with the objectives of minimizing the geometric inaccuracy and maximizing the filament bond quality of the manufactured part. First, experiments are conducted to collect data pertaining to the part quality. Then, Bayesian neural network (BNN) models are constructed to predict the geometric inaccuracy and bond quality as functions of the process parameters. The BNN model captures the model uncertainty caused by the lack of knowledge about model parameters (neuron weights) and the input variability due to the intrinsic randomness in the input parameters. Using the stochastic predictions from these models, different robustness-based design optimization formulations are investigated, wherein process parameters such as nozzle temperature, nozzle speed, and layer thickness are optimized under uncertainty for different multi-objective scenarios. Epistemic uncertainty in the prediction model and the aleatory uncertainty in the input is considered in the optimization. Finally, Pareto surfaces are constructed to estimate the tradeoffs between the objectives. Both the BNN models and the effectiveness of the proposed optimization methodology are validated using the actual manufacturing of the parts.