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DOE OSTI2026

Data readiness pipeline patterns for scientific AI at scale: Insights from climate, fusion, life sciences, and materials

This article examines how data readiness for AI principles apply to large scientific datasets used to train foundation models. We analyze archetypal workflows across four representative domains—climate, nuclear fusion, life sciences, and materials—to identify common preprocessing patterns and domain‐specific constraints. We introduce a two‐dimensional readiness model that combines canonical preprocessing patterns with a five‐level operational readiness scale, both tailored to high‐performance computing (HPC) environments. This construct helps outline key challenges in transforming large‐scale scientific data into formats suitable for scalable AI training. Together, these dimensions form a conceptual maturity matrix that characterizes scientific data readiness and guides infrastructure development toward standardized, cross‐domain support for scalable and reproducible AI for science. Finally, we evaluate this maturity matrix in the context of case studies including ClimaX (climate), AFLOW (materials), OpenFold (proteomics), and DIII‐D fusion disruption‐prediction workflows, from which we distill lessons learned and provide recommendations to guide practitioners in developing robust AI‐readiness pipelines. Finally, we discuss remaining cross‐cutting challenges that persist across scientific domains.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Self-Repair and Patterning of 2D Membrane-Like Peptoid Materials

Two-dimensional materials are of increasing interest for use in filtration, sensing, nanoelectronics, and biomedical devices. Peptoids are a class of biomimetic sequence-defined polymers for which certain amphiphillic sequences self-assemble into 2D crystalline materials with properties that mimic those of cell membranes. Using in situ AFM to both dissect these membrane-like materials and image their subsequent behavior, we explore their ability to self-repair on a range of solid substrates. We show that, in a suitable range of pH, self-repair occurs on both negatively and positively charged substrates and can even occur in the absence of an underlying surface. Following dissection of pre-assembled peptoid membranes and upon introduction of a peptoid monomer solution, peptoids repair the damage by assembling at the newly created edges. The speed of the advancing edge depends on the edge orientation, reflecting the two-fold symmetry of the underlying peptoid lattice. Moreover, because the membranes are stabilized by hydrophobic interactions, if the solution contains peptoids possessing an identical sequence in the hydrophobic block but a distinct hydrophilic block, filling of the defects creates membranes that are patterned at the nanoscale. Consequently, we can utilize this ability to create nm-sized patterns of distinct functional groups within a single coherent membrane.

Jiao, Fang↗

DOE OSTI2018

3D-Printed Hydrogel Composites for Predictive Temporal (4D) Cellular Organizations and Patterned Biogenic Mineralization

Materials chemistries for hydrogel scaffolds that are capable of programming temporal (4D) attributes of cellular decision-making in supported 3D microcultures are described. The scaffolds are fabricated using direct-ink writing (DIW)-a 3D-printing technique using extrusion to pattern scaffolds at biologically relevant diameters (<= 100 mu m). Herein, DIW is exploited to variously incorporate a rheological nanoclay, Laponite XLG (LAP), into 2-hydroxyethyl methacrylate (HEMA)-based hydrogels-printing the LAP-HEMA (LH) composites as functional modifiers within otherwise unmodified 2D and 3D HEMA microstructures. The nanoclay-modified domains, when tested as thin films, require no activating (e.g., protein) treatments to promote robust growth compliances that direct the spatial attachment of fibroblast (3T3) and preosteoblast (E1) cells, fostering for the latter a capacity to direct long-term osteodifferentiation. Cell-to-gel interfacial morphologies and cellular motility are analyzed with spatial light interference microscopy (SLIM). Through combination of HEMA and LH gels, high-resolution DIW of a nanocomposite ink (UniH) that translates organizationally dynamic attributes seen with 2D gels into dentition-mimetic 3D scaffolds is demonstrated. These analyses confirm that the underlying materials chemistry and geometry of hydrogel nanocomposites are capable of directing cellular attachment and temporal development within 3D microcultures-a useful material system for the 4D patterning of hydrogel scaffolds.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Direct-Write Optical Patterning of P3HT Films Beyond the Diffraction Limit

Doping-induced solubility control is a patterning technique for semiconducting polymers, which utilizes the reduction in polymer solubility upon p-type doping to provide direct, optical control of film topography and doping level. In situ direct-write patterning and imaging are demonstrated, revealing sub-diffraction-limited topographic features. Here, photoinduced force microscopy shows that doping level can be optically modulated with similar resolution.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Microfabricated systems and assays for studying the cytoskeletal organization, micromechanics, and motility patterns of cancerous cells

Cell motions are driven by coordinated actions of the intracellular cytoskeleton – actin, microtubules (MTs) and substrate/focal adhesions (FAs). This coordination is altered in metastatic cancer cells resulting in deregulated and increased cellular motility. Microfabrication tools, including photolithography, micromolding, microcontact printing, wet stamping and microfluidic devices have emerged as a powerful set of experimental tools with which to probe and define the differences in cytoskeleton organization/dynamics and cell motility patterns in non-metastatic and metastatic cancer cells. In this paper, we discuss four categories of microfabricated systems: (i) micropatterned substrates for studying of cell motility sub-processes (for example, MT targeting of FAs or cell polarization); (ii) systems for studying cell mechanical properties, (iii) systems for probing overall cell motility patterns within challenging geometric confines relevant to metastasis (for example, linear and ratchet geometries), and (iv) microfluidic devices that incorporate co-cultures of multiple cell types and chemical gradients to mimic in vivo intravasation/extravasation steps of metastasis. Finally, together, these systems allow for creating controlled microenvironments that not only mimic complex soft tissues, but are also compatible with live cell high-resolution imaging and quantitative analysis of single cell behavior.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Microstructural Passivation of Patterned Al 2 O 3 Back Contacts on CdS/CdTe Solar Cells

Abstract Patterned aluminum oxide (Al 2 O 3 ) back contact on cadmium telluride (CdTe) solar cells can effectively mitigate the loss of the majority carriers while retaining the passivation benefits for minority carriers. This study investigates the impact of the point‐contact geometry on cell performance, where the spacing of the microholes is systematically varied at a constant microhole diameter (≈16 µm). Microhole arrays are created on an evaporated Al 2 O 3 layer (≈30 nm) on CdTe using laser‐beam lithography and selective wet etching processes. Comparative analysis indicates a significant decrease in fill factor (FF) and short‐circuit current ( I SC ) when the contact fraction falls below 30%, likely due to the Al 2 O 3 barrier impeding majority carriers. Above this fraction, FF and I SC are comparable to those of baseline CdTe cells without Al 2 O 3 . Open‐circuit voltage ( V OC ) shows a gradual decrease as Al 2 O 3 coverage is reduced but exhibits a slight increase (<15 mV) when the contact fraction exceeds 30%. Cathodoluminescence (CL) characterization reveals that significantly improved radiative recombination occurs within the CdTe grain bulk with Al 2 O 3 , whereas this effect on grain boundaries is minimal. The findings imply complex local carrier dynamics in the patterned back‐contact region, closely tied to the microstructural properties of CdTe‐based solar cells.

Roy, Etee Kawna↗

DOE OSTI2024

Hierarchical Composites Patterned via 3D Printed Cellular Fluidics

Additive manufacturing of freeform structures containing multiple materials with deterministic spatial arrangement and interactions remains a challenge for most 3D printing processes, due to complex fabrication tool requirements and limitations in printability of some material classes. Here, in this paper, a versatile method is reported to produce architected composites using the concept of cellular fluidics, in which lattices of unit cells are used as templating scaffolds to guide flowable infill materials in a programmed spatial pattern, upon which they are cured in place to produce a deterministically ordered multimaterial solid. The lattice design relies on the unit cell size, type, strut diameter, surface wetting, and distribution of cellular structures to control liquid flow and retention. Individual unit cells are tuned to achieve reliable infilling and combined into higher-order architectures to achieve multiscale composite materials with disparate mechanical properties, including those considered non-printable. Lattice design considerations for leveraging capillary phenomena and demonstrate several methods of patterning polymers in 3D-printed cellular fluidic structures are presented. The concept of tuning the compressive response of an architected composite using a flexible-elastomer as the lattice and a stiff-epoxy as the infill material is illustrated.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Domain Wall Patterning and Giant Response Functions in Ferrimagnetic Spinels

Abstract The manipulation of mesoscale domain wall phenomena has emerged as a powerful strategy for designing ferroelectric responses in functional devices, but its full potential is not yet realized in the field of magnetism. This work shows a direct connection between magnetic response functions in mechanically strained samples of Mn 3 O 4 and MnV 2 O 4 and stripe‐like patternings of the bulk magnetization which appear below known magnetostructural transitions. Building off previous magnetic force microscopy data, a small‐angle neutron scattering is used to show that these patterns represent distinctive magnetic phenomena which extend throughout the bulk of two separate materials, and further are controllable via applied magnetic field and mechanical stress. These results are unambiguously connected to the anomalously large magnetoelastic and magnetodielectric response functions reported for these materials, by performing susceptibility measurements on the same crystals and directly correlating local and macroscopic data.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Distinct progression pattern of susceptibility MRI in the substantia nigra of Parkinson's patients

Abstract Background: Susceptibility MRI may capture Parkinson's disease‐related pathology. This study delineated longitudinal changes in different substantia nigra regions. Methods: Seventy‐two PD patients and 62 controls were studied at both baseline and after 18 months with MRI. R2* and quantitative susceptibility mapping values from the substantia nigra pars compacta and substantia nigra pars reticulata were calculated. Mixed‐effects models compared controls with PD or PD subgroups having different disease durations: early (<1 year), middle (<5 years, middle‐stage PD), and late (>5 years, late‐stage PD). Pearson's correlation assessed associations between imaging and clinical measures. Results: At baseline, R2* and quantitative susceptibility mapping were higher in both the substantia nigra pars compacta and substantia nigra pars reticulata in all PD patients (group effect, P ≤ 0.003). Longitudinally, the substantia nigra pars compacta R2* showed a faster increase in PD compared with controls (time × group, P = 0.002), whereas quantitative susceptibility mapping did not ( P = 0.668). The substantia nigra pars reticulata R2* and quantitative susceptibility mapping did not differ between PD and controls (time × group, P ≥ 0.084), although both decreased longitudinally (time effect, P ≤ 0.004). Baseline substantia nigra pars compacta R2* was higher in all PD subgroups (group, P ≤ 0.006), but showed a significantly faster increase only in later‐stage PD (time × group, P < 0.0001) that correlated with changes in nonmotor symptoms ( r = 0.746, P = 0.002). Baseline substantia nigra pars reticulata quantitative susceptibility mapping was higher in middle‐stage PD and later‐stage PD (group, P ≤ 0.002), but showed a longitudinal decrease (time × group, P = 0.004) only in later‐stage PD that correlated with changes in motor signs ( r = 0.837, P < 0.001). Conclusion: Susceptibility MRI revealed distinct patterns of PD progression in the substantia nigra pars compacta and substantia nigra pars reticulata. The different patterns are particularly clear in later‐stage patients. These findings may resolve past controversies and have implications in the pathophysiological processes during PD progression. © 2018 International Parkinson and Movement Disorder Society

Du, Guangwei↗

DOE OSTI2015

A prediction of dislocation‐free CdTe/CdS photovoltaic multilayers via nano‐patterning and composition grading

Abstract Defects in multilayered films have long been a performance‐limiting problem for the semiconductor industry. For instance, CdTe/CdS solar cell efficiencies have had significant improvement in the past 15years or more without addressing the problem of high misfit dislocation densities. Overcoming this stagnation requires a fundamental understanding of interfacial defect formation. Herein, we demonstrate a new first principles‐based CdTe bond‐order approach that enables efficient molecular dynamics to approach the fidelity of density functional theory. Stringent quantum‐mechanical verification and experimental validation tests reveal that our new approach provides an accurate prediction of defects that earlier methods cannot. Using this new capability, we show that misfit dislocations in CdTe/CdS multilayers can be significantly reduced via nano‐patterning and composition grading and more importantly, dislocation‐free multilayers naturally arise when the pattern dimension is reduced below 90nm. Our predictive methods are generally applicable to other materials, highlighting a rational approach towards low‐defect semiconductor films. Copyright © 2015 John Wiley & Sons, Ltd.

Zhou, Xiao Wang↗

DOE OSTI2017

Tungsten Diselenide Patterning and Nanoribbon Formation by Gas‐Assisted Focused‐Helium‐Ion‐Beam‐Induced Etching

A gas‐assisted focused‐helium‐ion beam‐induced etching (FIBIE) process is introduced, which accelerates direct‐write patterning of WSe 2 relative to standard ion milling. The etching process utilizes the XeF 2 precursor molecule to provide a chemical assist for enhanced material removal relative to ion sputtering. The FIBIE process enables high‐fidelity patterning of WSe 2 with doses 5× lower than standard He + milling. This enables the formation of high‐resolution WSe 2 nanoribbons with dimensions less than 10 nm. The WSe 2 nanoribbons demonstrate high Raman anisotropy and nanoribbon electrical measurements are reported for the first time. The normalized on‐currents of field‐effect transistors reveal that the electron and hole currents are both suppressed and scale with the nanoribbon width, with the electron transport experiencing more degradation. However, on‐currents of nanoribbons created by the FIBIE process remain orders of magnitude greater than nanoribbons formed by standard He + milling. Scanning transmission electron microscopy and complementary Monte Carlo ion–solid simulations reveal that the reduced currents are partially due to ion‐induced damage in the WSe 2 .

Stanford, Michael G.↗

DOE OSTI2019

Predictive role of PI-RADSv2 and ADC parameters in differentiating Gleason pattern 3 + 4 and 4 + 3 prostate cancer

Purpose: To compare the predictive roles of qualitative (PI-RADSv2) and quantitative assessment (ADC metrics), in differentiating Gleason pattern (GP) 3 + 4 from the more aggressive GP 4 + 3 prostate cancer (PCa) using radical prostatectomy (RP) specimen as the reference standard. Methods: We retrospectively identified treatment-naïve peripheral (PZ) and transitional zone (TZ) Gleason Score 7 PCa patients who underwent multiparametric 3T prostate MRI (DWI with b value of 0,1400 and where unavailable, 0,500) and subsequent RP from 2011 to 2015. For each lesion identified on MRI, a PI-RADSv2 score was assigned by a radiologist blinded to pathology data. A PI-RADSv2 score ≤ 3 was defined as “low risk,” a PI-RADSv2 score ≥ 4 as “high risk” for clinically significant PCa. Mean tumor ADC (ADC{sub T}), ADC of adjacent normal tissue (ADC{sub N}), and ADC{sub ratio} (ADC{sub T}/ADC{sub N}) were calculated. Stepwise regression analysis using tumor location, ADC{sub T} and ADC{sub ratio}, b value, low vs. high PI-RADSv2 score was performed to differentiate GP 3 + 4 from 4 + 3. Results: 119 out of 645 cases initially identified met eligibility requirements. 76 lesions were GP 3 + 4, 43 were 4 + 3. ADC{sub ratio} was significantly different between the two GP groups (p = 0.001). PI-RADSv2 score (“low” vs. “high”) was not significantly different between the two GP groups (p = 0.17). Regression analysis selected ADC{sub T} (p = 0.03) and ADC{sub ratio} (p = 0.0007) as best predictors to differentiate GP 4 + 3 from 3 + 4. Estimated sensitivity, specificity, and accuracy of the predictive model in differentiating GP 4 + 3 from 3 + 4 were 37, 82, and 66%, respectively. Conclusions: ADC metrics could differentiate GP 3 + 4 from 4 + 3 PCa with high specificity and moderate accuracy while PI-RADSv2, did not differentiate between these patterns.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2019

Radiological patterns of secondary sclerosing cholangitis in patients after lung transplantation

Purpose: The purpose of this study was to investigate the radiological patterns of secondary sclerosing cholangitis (SSC) following lung transplantation. Methods: Fifty-five patients underwent abdominopelvic CT before and after lung transplantation for end stage pulmonary disease. Nine patients underwent MR cholangiopancreatography (MRCP). The radiological patterns of biliary abnormalities (location, bile duct dilatation with stricture, beaded appearance, and biliary casts/sludge), laboratory data (serum total bilirubin and alkaline phosphatase), and patient survival rates were evaluated. SSC was diagnosed when there were newly developed biliary abnormalities with cholestasis after lung transplantation. Potential perioperative risk factors pertaining to SSC were analyzed. Patient survival rates with or without SSC were compared. Results: Six of the 55 patients showed imaging and laboratory findings of SSC after lung transplantation. Multifocal dilatation and stricture involved the intrahepatic (6 of 6, 100%), hilar (4 of 6, 66.7%), and extrahepatic bile duct (1 of 6, 16.7%). On CT, the lesions presented as multifocal small cyst-like lesions along the bile duct course. On MRCP, the lesions showed beaded appearance with mild duct dilatation. Preoperative mechanical ventilation and bilateral lung transplantation were associated with SSC (p < 0.05). The median survival of patients with SSC was 4.6 months. Conclusion: Lung transplantation can induce SSC similar to SSC in critically ill patients, and result in worse clinical outcomes than in patients without SSC. Multifocal small cyst-like lesions along the intrahepatic bile duct on CT and beaded appearance on MRCP are suggestive findings of SSC in patients with cholestasis after lung transplantation.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2017

An Ensemble Method for Classifying Regional Disease Patterns of Diffuse Interstitial Lung Disease Using HRCT Images from Different Vendors

We propose the use of ensemble classifiers to overcome inter-scanner variations in the differentiation of regional disease patterns in high-resolution computed tomography (HRCT) images of diffuse interstitial lung disease patients obtained from different scanners. A total of 600 rectangular 20 × 20-pixel regions of interest (ROIs) on HRCT images obtained from two different scanners (GE and Siemens) and the whole lung area of 92 HRCT images were classified as one of six regional pulmonary disease patterns by two expert radiologists. Textual and shape features were extracted from each ROI and the whole lung parenchyma. For automatic classification, individual and ensemble classifiers were trained and tested with the ROI dataset. We designed the following three experimental sets: an intra-scanner study in which the training and test sets were from the same scanner, an integrated scanner study in which the data from the two scanners were merged, and an inter-scanner study in which the training and test sets were acquired from different scanners. In the ROI-based classification, the ensemble classifiers showed better (p < 0.001) accuracy (89.73%, SD = 0.43) than the individual classifiers (88.38%, SD = 0.31) in the integrated scanner test. The ensemble classifiers also showed partial improvements in the intra- and inter-scanner tests. In the whole lung classification experiment, the quantification accuracies of the ensemble classifiers with integrated training (49.57%) were higher (p < 0.001) than the individual classifiers (48.19%). Furthermore, the ensemble classifiers also showed better performance in both the intra- and inter-scanner experiments. We concluded that the ensemble classifiers provide better performance when using integrated scanner images.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2013

Optimizing human activity patterns using global sensitivity analysis

Implementing realistic activity patterns for a population is crucial for modeling, for example, disease spread, supply and demand, and disaster response. Using the dynamic activity simulation engine, DASim, we generate schedules for a population that capture regular (e.g., working, eating, and sleeping) and irregular activities (e.g., shopping or going to the doctor). We use the sample entropy (SampEn) statistic to quantify a schedule’s regularity for a population. We show how to tune an activity’s regularity by adjusting SampEn, thereby making it possible to realistically design activities when creating a schedule. The tuning process sets up a computationally intractable high-dimensional optimization problem. To reduce the computational demand, we use Bayesian Gaussian process regression to compute global sensitivity indices and identify the parameters that have the greatest effect on the variance of SampEn. Here we use the harmony search (HS) global optimization algorithm to locate global optima. Our results show that HS combined with global sensitivity analysis can efficiently tune the SampEn statistic with few search iterations. We demonstrate how global sensitivity analysis can guide statistical emulation and global optimization algorithms to efficiently tune activities and generate realistic activity patterns. Finally, though our tuning methods are applied to dynamic activity schedule generation, they are general and represent a significant step in the direction of automated tuning and optimization of high-dimensional computer simulations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Intensity and daily pattern of passenger vehicle use by region and class in China: estimation and implications for energy use and electrification

Given the explosive growth of the passenger vehicle market and energy demands in China, research on vehicle-use intensity and driver-travel patterns is critical for better assessing travel demand and its implications for alternative fuel vehicles, energy security, and environmental policies. This study attempts to estimate annual vehicle kilometers traveled (AVKT) per privately-owned passenger vehicle and their daily distance patterns by vehicle class and geographic region. The data sample from a survey consists of 169,292 privately owned passenger vehicles, made by 177 car manufacturers during 2003–2018, running in 82 cities from 27 provincial regions. The log-transformed average AVKT is estimated to be 12,377 km with 95% probability ranging from 5490 to 28,579 km. The investigation reveals that vehicles from South China have the highest AVKT at 13,320 km. Generally, vehicles in small cities have higher AVKT than in big cities, except AVKT of tier 1 cities being higher. Another trend is that more expensive or larger vehicles tend to be driven more. A model is fitted for estimating AVKT based on region, city type, automaker, price range, and certain vehicle features including class and age. Data of daily commuting distances in recent years are also analyzed. The average daily commuting distances typically range from 21 to 28 km. Using the validated Gamma distribution method, daily distance distributions are specified for different regions. It is found that 99% of the daily driving distance is no more than 88.0–112.0 km, depending on region. Utility factors of plug-in electric vehicles are also estimated to be much higher than those based on driving data in the USA. Finally, these findings suggest global mitigations strategies on vehicle fuel use, electrification, and greenhouse gases should consider vehicle-use intensity at the regional level.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2019

Image encryption and watermarking combined dynamic chaotic hopping pattern with double random phase encoding DRPE

In modern civilization information, security is a crucial problem. Image encryption and watermarking can effectively protect information from unauthorized access. This paper introduces a new vigorous symmetric optical image encryption and watermarking technique. This technique depends on a novel dynamic delay chaotic hopping pattern (DDCHP) combined with double random phase encoding (DRPE). To get a robust watermark image, the plain image is first watermarked with a binary secret message using a new chaotic hopping pattern (CHP) and then encrypted using a DRPE system that is controlled by double random independent keys generated with double DDCHP. In this symmetric cryptosystem, three different chaotic maps are used to enlarge the key space of the proposed cryptosystem against brute-force attack and overcome the linearity and vulnerable of the classical DRPE. The system keys are hypersensitive and their initial parameters are selected carefully. Security scrutiny proves the efficiency of the suggested cryptosystem. Therefore, the obtained simulation results prove that the cryptosystem is robust enough against the known attacks, such as statistical attack (uniform histograms of different encrypted images, correlation coefficients between the plain and the encrypted image is as low as 5.46 × 10{sup −6}), differential attack (99.99% NPCR and 38.6% UACI), brute force attack (large enough key space), and entropy attack. Moreover, the robustness of the watermark (secret message) is proved due to the solidity of CHP. The proposed approach can be used in different implementations like secure military communications, e-finance, e-healthcare, authenticated multimedia broadcasting, etc.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Investigation of Raster Pattern Spacing and Direction for Friction Stir Additive Manufacturing of Al-5083

Friction stir additive manufacturing (FSAM) is a sheet-lamination based additive manufacturing technique. In addition to the traditional factors that govern the friction stir process-structure-property relationship, the processing history is convoluted by the in-plane raster pattern and repeated thermal cycling from subsequent layers. This can lead to complex thermal gradients within the workpiece and reprocessing of material. Here, this work aims to understand the impact of raster pattern spacing and direction on the microstructure and properties during friction stir additive manufacturing of Al-5083. Control of the raster spacing can lead to an increase in hardness of up to 18% from the base material and defect-free joining. These results are then directly demonstrated at the component-scale for FSAM of Al-5083.

36 MATERIALS SCIENCE↗