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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 55 records · Page 3

Design optimization of MAPS-based detectors using a data-driven fast simulation approach

A parametric simulation tool for pixel sensors is presented. A realistic pixel response is simulated purely based on measurement input, without requiring detailed knowledge of the underlying manufacturing process. As such, it provides an efficient alternative to the use of Technology Computer-Aided Design simulations, which typically depend on proprietary process information. Due to its parametric approach, the package is fast and thus particularly useful for larger detector systems and high hit rate environments. This work presents measurements, simulation and its validation for the MALTA2 sensor. It is a small collection electrode monolithic active pixel sensor produced in the Tower 180 nm complementary metal-oxide-semiconductor imaging process. Modifications to the sensor’s periphery, mainly in the hit merger, are studied in order to optimize the performance for tracking and calorimetry. This optimization is of special interest as part of the MALTA3 sensor redesign in the 65 nm Tower Partners Semiconductor Co. process.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Software For Advanced Large-scale Analysis Of Magnetic Confinement For Numerical Design, Engineering & Research (salamander)

As magnetic confinement fusion energy gains traction internationally to enable abundant energy production, designing components for fusion systems is a pressing challenge. During the planned lifetime of a fusion device, components evolve in extreme environments and must withstand large, repeated thermal loads and bombardment by 14 MeV neutrons, plasma ions, and neutral particles (deuterium, tritium, and helium), corrosive conditions, etc. All these physical processes take place simultaneously, interact in intricate ways, and impose important constraints that can affect performance. Experimental data is rare and costly to obtain, making design particularly challenging. Predictive computational frameworks must be an integral part of an accelerated and cost-effective design process by modeling fusion system performance in simulated environments. To better understand component degradation and operational impacts on their performance, the Software for Advanced Large-scale Analysis of MAgnetic confinement for Numerical Design, Engineering & Research (SALAMANDER) is designed as an open-source, fully integrated, multiphysics, multiscale, NQA-1 compliant framework facilitating 3D, high-fidelity fusion system modeling. To that end, SALAMANDER is a MOOSE-based framework, and therefore leverages MOOSE upstream libraries such as PETSc and libMesh to deliver sophisticated finite element, finite volume, and nonlinear solver technology for fusion energy simulations. SALAMANDER couples MOOSE physics module capabilities—such as thermal hydraulics, heat conduction, Navier-Stokes, and thermomechanics—with tritium transport via TMAP8, neutronics via Cardinal, and nascent particle-in-cell capabilities. Direct simulation Monte Carlo methods will be used to address neutral transport near the walls. By coupling all these physics in an integrated application, SALAMANDER will enable high-fidelity modeling of irradiation levels and plasma exposure conditions of plasma facing components and their impact on heat and tritium distributions, as well as the resulting mechanical constraints experienced by the plasma facing components and performance of blanket systems. Furthermore, SALAMANDER will be particularly suited for engineering studies thanks to the stochastic tool module readily available in MOOSE, allowing for extended uncertainty quantification and risk analysis studies. It is also able to use computer-aided design (CAD) meshes to model complex geometries, which is indispensable for fusion systems. SALAMANDER therefore supports design, safety, engineering, and research projects for magnetic confinement fusion systems

Simon, Pierre-Clement [Idaho National Laboratory (↗

teemi: An open-source literate programming approach for iterative design-build-test-learn cycles in bioengineering

Synthetic biology dictates the data-driven engineering of biocatalysis, cellular functions, and organism behavior. Integral to synthetic biology is the aspiration to efficiently find, access, interoperate, and reuse high-quality data on genotype-phenotype relationships of native and engineered biosystems under FAIR principles, and from this facilitate forward-engineering strategies. However, biology is complex at the regulatory level, and noisy at the operational level, thus necessitating systematic and diligent data handling at all levels of the design, build, and test phases in order to maximize learning in the iterative design-build-test-learn engineering cycle. To enable user-friendly simulation, organization, and guidance for the engineering of biosystems, we have developed an open-source python-based computer-aided design and analysis platform operating under a literate programming user-interface hosted on Github. The platform is called teemi and is fully compliant with FAIR principles. In this study we apply teemi for i) designing and simulating bioengineering, ii) integrating and analyzing multivariate datasets, and iii) machine-learning for predictive engineering of metabolic pathway designs for production of a key precursor to medicinal alkaloids in yeast. The teemi platform is publicly available at PyPi and GitHub.

59 BASIC BIOLOGICAL SCIENCES↗

CIGS Technology Advancement via Fundamental Modeling of Defect/Impurity Interactions (Final Technical Report)

The primary goals of the proposed work were to provide modeling tools (and the associated insight which comes along with model development) for design and optimization of CuIn x Ga 1-x Se 2 (CIGS) and CdSeTe (CST) solar cell manufacturing processes and to establish the foundation for comprehensive end-to-end predictive modeling tools to enable optimization of thin film photovoltaic technology for performance, cost, yield, and reliability. The initial focus of efforts within this project was to develop coupled process/optical/device models for CIGS PV technology and to work with Siva Power to apply that TCAD (technology computer-aided design) system to improve the efficiency and reduce manufacturing costs for CIGS solar cells. Our approach to that end was to generate an extensive database of DFT calculations and to use those calculations via statistical thermodynamics methods and Monte Carlo simulation to develop and characterize models for the behavior of native defects as well as intentional and unintentional impurities, including the redistribution of the primary components of CIGS films. Increased effort went toward coupling those models for defect behavior and composition evolution to the performance of multicrystalline CIGS solar cells via prediction of doping level and recombination lifetime as function of manufacturing process. In the second budget period, the project pivoted to developing a similar system for the CdSeTe system, focused especially on understanding the role of Se/Te alloy concentration. Execution of the project resulted in the successful development of TCAD systems for both CIGS and CdSeTe thin film PV within the Synopsys Sentaurus framework by utilizing the Alagator interface. In the first budget period of the project, we developed quantitative models for the major components of CIGS PV and implemented them within a framework that couples process, optical, and device simulation. From the insights we have gained, we identified novel opportunities for enhancing CIGS solar cell performance and have laid the groundwork to further optimize the layer structure, composition profile, and thermal cycles for substantially improved efficiency and lower manufacturing costs. For the CIGS system, process changes to achieve greater than 1% absolute enhancement in efficiency were identified, but testing of those approaches was stymied by lack of a domestic CIGS manufacturing partner after the closure of Siva Power as well as Miasole. For CdSeTe, a fully capable TCAD system only became ready to apply near the end of the project period, so substantial opportunities remain to apply those models to enhance the leading thin film PV technology.

14 SOLAR ENERGY↗

Additive Manufacturing of Leak-Free Metal Components with Thin Walls and Sealing Surfaces

Laser-powder bed fusion (L-PBF) offers the ability to print free form design components which often do not require post-processing. However, challenges arise when printing small geometries with mating surfaces. Using an AddUp FormUp 350 L-PBF machine installed at the Manufacturing Demonstration Facility (MDF) of Oak Ridge National Laboratory (ORNL), a User Agreement project was formed with intent to manufacture metal leak-free cylindrical sealing surfaces. One print of twelve 12.7mm outer diameter (OD) cylinders was designed varying wall thickness in the computer-aided design (CAD) model. A build plate was successfully printed but included two build pauses each adding about five minutes per layer. The build plate of 12 cylinders was removed from the chamber and shipped to the partner.

36 MATERIALS SCIENCE↗

Thermal Management for Planar Package Power Electronics (CRADA Final Report)

The National Renewable Energy Laboratory (NREL) and John Deere Electronic Solutions (JDES) collaborated to develop and evaluate computer models and simulations related to the thermal performance of semiconductor device packaging for an inverter of an off-road vehicle ("Semiconductor Packaging"). The objective of the research was for NREL and JDES to develop a two or three-dimensional computer-aided design model of the Semiconductor Packaging ("Computer Model") for thermal performance evaluation in a simulation. The project developed computer models of a Semiconductor Package of silicon-carbide semiconductor devices with appropriate thermal dissipation via one or more of the following thermal features: a double-sided planar cooling configuration, an air-cooled configuration, a liquid-cooled configuration for off-road inverter applications in a relevant simulated operating environment. It is noted that surface area and prototype product embodiment consisting of air-cooled and liquid-cooled configurations may and may not be in direct contact with power semiconductor chips. The idea was to explore and develop packaging and thermal management technology for power semiconductors that was most effective in the performance yet had least burden in overall product cost for a given application.

33 ADVANCED PROPULSION SYSTEMS↗

Advancing Additive Manufacturing Through Artificial Intelligence–Powered, High-Throughput, Nondestructive Characterization and Process Optimization

This Cooperative Research and Development Agreement (CRADA) between Oak Ridge National Laboratory (ORNL) and ZEISS Industrial Metrology has demonstrated the transformative potential of artificial intelligence (AI)-enabled x-ray computed tomography (XCT) to accelerate the qualification and certification of additively manufactured (AM) parts. At the core of this effort is Simurgh, an AI-powered XCT reconstruction framework jointly advanced by ORNL and ZEISS that integrates computer-aided design (CAD) models, physics-based simulations, and deep learning to overcome the long-standing challenges of metal artifact correction, long scan durations, and limited flaw detectability in dense and geometrically complex components. Simurgh enables high-throughput, high-quality 3D reconstruction from sparse and fast scans, which reduces XCT acquisition times by more than an order of magnitude and simultaneously improves defect detection limits by up to fourfold compared with industry-standard approaches. This capability reduces scan costs by more than 50%, lowers labor overhead, and makes XCT characterization economically viable for routine industrial use. By enabling reliable flaw detection in minutes rather than hours, Simurgh facilitates real-time feedback loops for process parameter optimization, which was highlighted in a recent npj Computational Materials (a Nature journal) issue. In the published study, more than 100 alloy coupons were characterized within a single day. This work represents a tenfold acceleration in the development of novel AM alloys and processes compared with conventional workflows. The ZEISS collaboration has also demonstrated the scalability of Simurgh to diverse application domains, including aerospace, nuclear, automotive, and biomedical components; in these applications, ensuring structural integrity is paramount. By drastically reducing barriers to XCT adoption, this partnership has laid the foundation for digital twins and data-driven certification pipelines and directly addressed bottlenecks in qualifying new materials and designs. Together, ORNL and ZEISS have shown that Simurgh advances the state of the art in nondestructive evaluation and aligns with the broader mission of enabling Industry 4.0 manufacturing ecosystems, in which intelligent, cost-effective, rapid quality assurance is integral to accelerating innovation and ensuring safety in critical applications.

36 MATERIALS SCIENCE↗

Advancing Additive Manufacturing Through Artificial Intelligence–Powered, High-Throughput, Nondestructive Characterization and Process Optimization

This Cooperative Research and Development Agreement (CRADA) between Oak Ridge National Laboratory (ORNL) and ZEISS Industrial Metrology has demonstrated the transformative potential of artificial intelligence (AI)-enabled x-ray computed tomography (XCT) to accelerate the qualification and certification of additively manufactured (AM) parts. At the core of this effort is Simurgh, an AI-powered XCT reconstruction framework jointly advanced by ORNL and ZEISS that integrates computer-aided design (CAD) models, physics-based simulations, and deep learning to overcome the long-standing challenges of metal artifact correction, long scan durations, and limited flaw detectability in dense and geometrically complex components. Simurgh enables high-throughput, high-quality 3D reconstruction from sparse and fast scans, which reduces XCT acquisition times by more than an order of magnitude and simultaneously improves defect detection limits by up to fourfold compared with industry-standard approaches. This capability reduces scan costs by more than 50%, lowers labor overhead, and makes XCT characterization economically viable for routine industrial use. By enabling reliable flaw detection in minutes rather than hours, Simurgh facilitates real-time feedback loops for process parameter optimization, which was highlighted in a recent npj Computational Materials (a Nature journal) issue. In the published study, more than 100 alloy coupons were characterized within a single day. This work represents a tenfold acceleration in the development of novel AM alloys and processes compared with conventional workflows. The ZEISS collaboration has also demonstrated the scalability of Simurgh to diverse application domains, including aerospace, nuclear, automotive, and biomedical components; in these applications, ensuring structural integrity is paramount. By drastically reducing barriers to XCT adoption, this partnership has laid the foundation for digital twins and data-driven certification pipelines and directly addressed bottlenecks in qualifying new materials and designs. Together, ORNL and ZEISS have shown that Simurgh advances the state of the art in nondestructive evaluation and aligns with the broader mission of enabling Industry 4.0 manufacturing ecosystems, in which intelligent, cost-effective, rapid quality assurance is integral to accelerating innovation and ensuring safety in critical applications.

36 MATERIALS SCIENCE↗

Evaluation of a 5kW Solid Oxide Electrolysis Cell Stack

Solid oxide electrolysis cells (SOECs) are a developing technology for hydrogen production. They are promising due to their utilization of thermal energy to reduce their electricity consumption. The Department of Energy (DOE) has set goals to reduce the price per kilogram of hydrogen, and Idaho National Laboratory (INL) is conducting research to develop and demonstrate advanced methods and technologies to achieve making hydrogen a more affordable, efficient, and sustainable energy source. In this project, INL is collaborating with a vendor to evaluate and validate the design of a 5kW SOEC stack. The test aims to demonstrate a safe startup, operation, and shutdown on INL’s 5kW test stand, providing third-party validation in a different environment. A successful 50-hour test with stable hydrogen production will pave the way for a subsequent 1000-hour test. This project emphasized learning about electrolysis and the various support systems, referred to as balance of plant (BOP) equipment. These systems required modification while swapping to the vendor 5kW SOEC stack, most prominently the furnace door design and the controls system. It also included gaining skills in creating computer-aided design (CAD) drawings for the new door while using available materials and ensuring it met high-temperature requirements. Upon completion of modifications to the test stand, the SOEC will be test-fitted with respective wiring and piping. Instrumentation and piping will be checked for leaks and quality. This must be completed before the vendor’s engineers arrive to observe the test plan, startup, and a collection of 50 hours of data. The vendor’s engineers will ensure their stack performed sufficiently in the 50-hour test to enable the progression to a 1000-hour test.

08 - HYDROGEN↗

ParaStell: parametric modeling and neutronics support for stellarator fusion power plants

The three-dimensional variation inherent to stellarator geometries and fusion sources motivates three-dimensional modeling to obtain accurate results from computational modeling in support of design and analysis of first wall, blanket, and shield (FWBS) systems. Manually constructing stellarator fusion power plant geometries in computer-aided design (CAD) and defining the corresponding fusion source can be cumbersome and challenging. The open-source parametric modeling toolset ParaStell has been developed to automate construction of such geometries in low-fidelity. Low-fidelity modeling is useful during the conceptual phase of engineering design as a means of rapidly exploring the design space of a given device. The modeling capability of ParaStell includes in-vessel components and magnets, for any given stellarator configuration, using a parametric definition and plasma equilibrium data. Furthermore, the toolset automates the generation of detailed, tetrahedral neutron source definitions and DAGMC geometries for use in neutronics modeling. ParaStell assists rapid design iteration, parametric study, and design optimization of stellarator fusion cores. As a demonstration of the design iteration capability, the effect of the three-dimensional parameter space on tritium breeding and magnet shielding is investigated, using the WISTELL-D configuration as a design basis. Blanket and shield thicknesses are varied in three dimensions, using the space available between the plasma edge and magnet coils as a constraint. The corresponding effects on tritium breeding ratio and magnet heating are tallied using the open-source Monte Carlo particle transport code OpenMC. The inclusion of additional and higher-fidelity modeling capabilities is planned for ParaStell’s future, as well as its implementation in machine-driven optimization.

Moreno, Connor↗

Beam-water Interaction System for PFAS Treatment

Per- and polyfluoroalkyl substances (PFAS) are persistent environmental contaminants that resist conventional water treatment due to the strength of their carbon fluorine bonds. Electron-beam irradiation has shown potential for PFAS degradation; however, its effectiveness is limited by shallow energy penetration, restricting treatment to the upper region of the water surface. This project addresses this limitation through the design of a compact mixing chamber and recirculation system to enhance surface renewal and improve treatment efficiency. The system, constrained to approximately 10 cm 20 cm 20 cm, was developed using computer-aided design, computational fluid dynamics (CFD), and MATLAB-based hydraulic analysis to evaluate flow behavior, head loss, and pump compatibility. A perforated-baffle geometry and controlled flow range of 1 3 GPM were implemented to promote uniform mixing while maintaining a stable free surface for electron-beam exposure. Modeling results indicate improved flow distribution and reduced dead zones, supporting more consistent interaction between contaminated water and the beam. The final design enhances hydrodynamic performance within system constraints, contributing to scalable electron-beam water treatment technologies for improved PFAS degradation.

Ramos, Gerardo [Northern Illinois U.]↗

Test cavity and Iris-to-Coax transition for tuning and high-power verification of SNS DTL iris couplers

The Spallation Neutron Source (SNS) Drift Tube Linac (DTL) employs iris couplers to efficiently deliver RF power into the accelerating structure. To support the development, tuning, and high‑power conditioning of these couplers prior to installation in the actual DTLs, a dedicated test cavity and an iris‑to‑coaxial transition structure have been designed. This work presents the electromagnetic design, simulation, and optimization of the test setup, enabling precise characterization of the iris coupler’s performance. The transition structure allows for tuning of the iris opening dimensions without requiring a waveguide taper or full‑size waveguide transitions, while maintaining impedance matching between the coaxial feed and the iris geometry to minimize reflection and power loss. During low‑power tests, the iris opening di-mensions can be evaluated using the iris‑to‑coax transi-tion attached to the test cavity. For high‑power condi-tioning, full‑size waveguides with ceramic vacuum win-dows are connected to the test cavity to replicate opera-tional conditions. Key design parameters were optimized using computer-aided simulation, and sensitivity studies were conducted to assess the impact of mechanical toler-ances on RF performance. The resulting test platform provides a reliable and efficient means for tuning and validating iris couplers, contributing to improved opera-tional stability in the SNS DTL.

Lee, Sung-Woo [ORNL] (ORCID:000000030915835X)↗

Design and Characterization of the 162.5 MHz RF Component Layout for Fermilab's PIP-II Reference Line

The Proton Improvement Plan II (PIP-II) Reference Line at Fermi National Accelerator Laboratory distributes phase-stable radio-frequency (RF) signals throughout the accelerator. PIP-II requires stable timing and phase reference signals so its accelerating cavities transfer energy to the particle beam at the correct point in each RF cycle. The full system includes 162.5, 325, and 650 MHz sections corresponding to the frequency sections of the PIP-II Linac, with this project focusing on the 162.5 MHz section. The Reference Line must provide a phase stable source signal while responding to phase changes caused by environmental conditions or system drift. Its RF components will be mounted on aluminum heat plates inside a temperature controlled enclosure to further limit temperature-driven phase changes. To prepare the system for manufacture, the project reviewed component functions and dimensions, developed a computer-aided design (CAD) model, and arranged the hardware to support short cable paths, grounding, fastener access, and maintenance. Several full scale, three dimensional printed prototypes allowed the available components to be mounted and inspected. These fit checks revealed mechanical conflicts and guided revisions to component placement, countersink geometry, labeling, and plate thickness. Electrical characterization was also performed on selected RF hardware to compare its measured behavior with the performance metrics that were set for our design. Overall, the project produced a manufacturable 162.5 MHz layout, physical fit-check prototypes, and documented electrical measurements that support review before metal fabrication. The 325 and 650 MHz layouts remain future work because they require additional minor mechanical changes.

Subedi, Harsheet [Unlisted, US, CA] (ORCID:0009000↗

A simple introduction to the SiMPL method for density-based topology optimization

We introduce a novel method for solving density-based topology optimization problems: Sigmoidal Mirror descent with a Projected Latent variable (SiMPL). The SiMPL method (pronounced as “the simple method”) optimizes a design using only first-order derivative information of the objective function. The bound constraints on the density field are enforced with the help of the (negative) Fermi–Dirac entropy, which is also used to define a non-symmetric distance function called a Bregman divergence on the set of admissible designs. This Bregman divergence leads to a simple update rule that is further simplified with the help of a so-called latent variable. Because the SiMPL method involves discretizing the latent variable, it produces a sequence of pointwise-feasible iterates, even when high-order finite elements are used in the discretization. Numerical experiments demonstrate that the method outperforms other popular first-order optimization algorithms. In conclusion, to outline the general applicability of the technique, we include examples with (self-load) compliance minimization and compliant mechanism optimization problems.

Calculus of Variations and Optimization↗

A novel class of broad-spectrum active-site-directed 3C-like protease inhibitors with nanomolar antiviral activity against highly immune-evasive SARS-CoV-2 Omicron subvariants

Antivirals with broad coronavirus activity are important for treating high-risk individuals exposed to the constantly evolving SARS-CoV-2 variants of concern (VOCs) as well as emerging drug-resistant variants. We developed and characterized a novel class of active-site-directed 3-chymotrypsin-like protease (3CLpro) inhibitors (C2-C5a). Our lead direct-acting antiviral (DAA), C5a, is a non-covalent, non-peptide with a dissociation constant of 170 nM against recombinant SARS-CoV-2 3CLpro. The compounds C2-C5a exhibit broad-spectrum activity against Omicron subvariants (BA.5, BQ.1.1, and XBB.1.5) and seasonal human coronavirus-229E infection in human cells. Notably, C5a has median effective concentrations of 30-50 nM against BQ.1.1 and XBB.1.5 in two different human cell lines. X-ray crystallography has confirmed the unique binding modes of C2-C5a to the 3CLpro, which can limit virus cross-resistance to emerging Paxlovid-resistant variants. We tested the effect of C5a with two of our newly discovered host-directed antivirals (HDAs): N-0385, a TMPRSS2 inhibitor, and bafilomycin D (BafD), a human vacuolar H+-ATPase [V-ATPase] inhibitor. We demonstrated a synergistic action of C5a in combination with N-0385 and BafD against Omicron BA.5 infection in human Calu-3 lung cells. Our findings underscore that a SARS-CoV-2 multi-targeted treatment for circulating Omicron subvariants based on DAAs (C5a) and HDAs (N-0385 or BafD) can lead to therapeutic benefits by enhancing treatment efficacy. Furthermore, the high-resolution structures of SARS-CoV-2 3CLpro in complex with C2-C5a will facilitate future rational optimization of our novel broad-spectrum active-site-directed 3C-like protease inhibitors.

3CLpro inhibitor↗

Development of a Method for Shape Optimization for a Gas Turbine Fuel Injector Design Using Metal-Additive Manufacturing

Adjoint shape optimization has enabled physics-based optimal designs for aerodynamic surfaces. Additive manufacturing (AM) makes it possible to manufacture complex shapes. However, there has been a gap between optimal and manufacturable surfaces due to the inherent limitations of commercial computational fluid dynamics (CFD) codes to implement geometric constraints during adjoint computation. In such cases, the design sensitivities are exported and used to perform constrained shape modifications using parametric information stored in computer aided design (CAD) files to satisfy manufacturability constraints. However, modifying the design using adjoint methods in CFD solvers and performing constrained shape modification in CAD can lead to inconsistencies due to different shape parameterization schemes. This paper describes a method to enable the simultaneous optimization of the fluid domain and impose AM manufacturability constraints, resolving one of the key issues of geometry definition for isogeometric analysis. Similar to a grid convergence study, the proposed method verifies the consistencies between shape parameterization techniques present within commercial CAD and CFD software during mesh movement as a part of the adjoint shape optimization routine. By identifying the appropriate parameters essential to a shape optimization study, the error metric between the different parameterization techniques converges to demonstrate sufficient consistencies for justifiable exchange of data between CAD and CFD. For the identified shape optimization parameters, the error metric to measure the deviation between the two parameterization schemes lies within the AM laser-powder bed fusion (L-PBF) process tolerance. Additionally, comparison for subsequent objective function calculations between iterations of the optimization loop showed acceptable differences within 1% variation between the modified geometries obtained using the two parameterization schemes. This method provides justification for the use of multiphysics guided adjoint design sensitivities computed in CFD software to perform shape modifications in CAD to incorporate AM manufacturability constraints during the shape optimization loop such that optimal designs are also additively manufacturable.

33 ADVANCED PROPULSION SYSTEMS↗

A Simple, Scalable Large Deformation Solid Mechanics Implementation in the MOOSE Framework

This article describes a large deformation solid mechanics solver implemented as part of the freely available and open source MOOSE finite element simulation framework. The article documents the choices made in developing the solid mechanics framework and describes novel formulations for the gradient operator and constitutive modeling framework made to simplify implementations of different coordinate systems, stabilized gradient operators, and different constitutive model inputs and outputs. In the process, the article describes a new formulation that casts objective integration of the Cauchy stress as a linear transformation of the small stress rate. Finally, the article presents key implementation details and examines the parallel efficiency of the solid mechanics solver implemented in MOOSE. The implementation retains a good weak scaling efficiency beyond 1,000 parallel processes. The article includes a discussion of the factors limiting the parallel efficiency of implicit, large deformation solid mechanics codes on current high-performance computers, with the main current limitation being the scalability of the algebraic multigrid methods used to solve the linearized equilibrium equations.

Applied computing → Computer-aided design↗

Leveraging Artificial Intelligence to Expedite Antibody Design and Enhance Antibody–Antigen Interactions

This perspective sheds light on the transformative impact of recent computational advancements in the field of protein therapeutics, with a particular focus on the design and development of antibodies. Cutting-edge computational methods have revolutionized our understanding of protein–protein interactions (PPIs), enhancing the efficacy of protein therapeutics in preclinical and clinical settings. Central to these advancements is the application of machine learning and deep learning, which offers unprecedented insights into the intricate mechanisms of PPIs and facilitates precise control over protein functions. Despite these advancements, the complex structural nuances of antibodies pose ongoing challenges in their design and optimization. Our review provides a comprehensive exploration of the latest deep learning approaches, including language models and diffusion techniques, and their role in surmounting these challenges. We also present a critical analysis of these methods, offering insights to drive further progress in this rapidly evolving field. The paper includes practical recommendations for the application of these computational techniques, supplemented with independent benchmark studies. These studies focus on key performance metrics such as accuracy and the ease of program execution, providing a valuable resource for researchers engaged in antibody design and development. Through this detailed perspective, we aim to contribute to the advancement of antibody design, equipping researchers with the tools and knowledge to navigate the complexities of this field.

59 BASIC BIOLOGICAL SCIENCES↗