Search NASASearch

DOE OSTI · 3013832

Position Papers for Inverse Methods for Complex Systems under Uncertainty Workshop

Abstract

The ability to solve inverse problems – inferring unknown parameters, structures, or states of a system from observed data – is essential for advancing scientific discovery and innovation capabilities for the DOE mission. Basic research needs and challenges are particularly acute in emerging areas such as the interactive, data-driven, modeling and simulation of digital twins; decision support for experiments at DOE scientific user facilities; and for other complex systems and workflows. Inverse problems are at the heart of understanding and controlling complex systems due to factors such as observational data with varying modalities and fidelities, inherent uncertainties in physical measurements and numerical models, and the computational demands of rapid and high-fidelity simulations. The convergence of recent scientific computing trends – scientific machine learning, artificial intelligence, and computing advances such as exascale computing – is creating unprecedented opportunities. These advancements offer the potential to revolutionize how we approach inverse problems to extract actionable insights with the required level of accuracy and computational efficiency. This workshop and the Call for Position Papers are vital steps in bringing together experts to collectively explore and identify the new computational and mathematical directions needed in inverse methods for complex systems under uncertainty.

Explore related subjects

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

Donatelli, Jeffrey [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)], Jakeman, John [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)], Shields, Michael [Johns Hopkins Univ., Baltimore, MD (United States)], Gelb, Anne [Dartmouth College, Hanover, NH (United States)], Hermann, Felix [Georgia Institute of Technology, Atlanta, GA (United States)], Jantre, Sanket [Brookhaven National Laboratory (BNL), Upton, NY (United States)], Larson, Jeffrey [Argonne National Laboratory (ANL), Argonne, IL (United States)], Müller, Juliane [National Laboratory of the Rockies (NLR), Golden, CO (United States)], Oberai, Assad [Univ. of Southern California, Los Angeles, CA (United States)], Petra, Cosmin [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)], Wohlberg, Brendt [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)], Zhang, Guannan [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)]. 2025-06-12. Position Papers for Inverse Methods for Complex Systems under Uncertainty Workshop. https://doi.org/10.2172/3013832

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related reports

TANTE: Time-adaptive operator learning via neural Taylor expansion

Operator learning for time-dependent partial differential equations (PDEs) has seen rapid progress in recent years, enabling efficient approximation of complex spatiotemporal dynamics. However, most existing methods rely on fixed time step sizes during rollout, which limits their ability to adapt to varying temporal complexity and often leads to error accumulation. In this work, we propose the Time-Adaptive Transformer with Neural Taylor Expansion (TANTE), a novel operator-learning framework that produces continuous-time predictions with adaptive step sizes. TANTE predicts future states by performing a Taylor expansion at the current state, where neural networks learn both the higher-order temporal derivatives and the local radius of convergence. This allows the model to dynamically adjust its rollout based on the local behavior of the solution, thereby reducing cumulative error and improving computational efficiency. We demonstrate the effectiveness of TANTE across a wide range of PDE benchmarks, achieving superior accuracy and adaptability compared to fixed-step baselines, delivering accuracy gains of 60-80 % and speed-ups of 30-40 % at inference time.

97 MATHEMATICS AND COMPUTING

Structured illumination for surface-resolved grazing-incidence X-ray scattering

Grazing-incidence (GI) scattering techniques are widely used to characterize thin films, offering high surface sensitivity and insight into morphology and structure. However, these approaches typically provide statistical averaged information due to elongated footprint or limited spatial resolution due to beam size. Here we introduce a method that combines structured illumination with GI X-ray scattering and leverages our computational imaging approach to resolve local structural details. We demonstrate that our method captures local features of an organic semiconductor thin film without the need for sample rotation as in tomography. The method expands GI techniques from statistical averaging to high-resolution imaging, thereby providing the capability for detailed analysis of local material properties, such as domain shape, orientation and polymorphism, which are critical for advancing material design towards more efficient and tailored materials.

97 MATHEMATICS AND COMPUTING