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An analysis tool to aid in preliminary design of re-entry aeroshells for interplanetary exploration is presented. The computational tool addresses a common feature of design analysis, the need to make use of results from several analysis regimes and from several sources.
A methodology is presented for a modal suppression control law design using flight test data instead of mathematical models to obtain the required gain and phase information about the flexible airplane. This approach is referred to as BODEDIRECT. The purpose of the BODEDIRECT program is to provide a method of analyzing the modal phase relationships measured directly from the airplane. These measurements can be achieved with a frequency sweep at the control surface input while measuring the outputs of interest. The measured Bode-models can be used directly for analysis in the frequency domain, and for control law design. Besides providing a more accurate representation for the system inputs and outputs of interest, this method is quick and relatively inexpensive. To date, the BODEDIRECT program has been tested and verified for computational integrity. Its capabilities include calculation of series, parallel and loop closure connections between Bode-model representations. System PSD, together with gain and phase margins of stability may be calculated for successive loop closures of multi-input/multi-output systems. Current plans include extensive flight testing to obtain a Bode-model representation of a commercial aircraft for design of a structural stability augmentation system.
The Point Scattering Method of simulating radar imagery rigorously models all aspects of the imaging radar phenomena. Its computational algorithms operate on a symbolic representation of the terrain test site to calculate such parameters as range, angle of incidence, resolution cell size, etc. Empirical backscatter data and elevation data are utilized to model the terrain. Additionally, the important geometrical/propagation effects such as shadow, foreshortening, layover, and local angle of incidence are rigorously treated. Applications of radar image simulation to a proposed calibrated SAR system are highlighted: soil moisture detection and vegetation discrimination.
This paper presents a step-by-step tutorial of the methods and the tools that were used for the reliability analysis of fault-tolerant systems. The approach used in this paper is the Markov (or semi-Markov) state-space method. The paper is intended for design engineers with a basic understanding of computer architecture and fault tolerance, but little knowledge of reliability modeling. The representation of architectural features in mathematical models is emphasized. This paper does not present details of the mathematical solution of complex reliability models. Instead, it describes the use of several recently developed computer programs SURE, ASSIST, STEM, and PAWS that automate the generation and the solution of these models.
All liquid propellant rocket instability calculations in current use have limited value in the predictive sense and serve mainly as a correlating framework for the available data sets. The well-known n-t model first introduced by Crocco and Cheng in 1956 is still used as the primary analytical tool of this type. A multitude of attempts to establish practical analytical methods have achieved only limited success. These methods usually produce only stability boundary maps that are of little use in making critical design decisions in new motor development programs. Recent progress in understanding the mechanisms of combustion instability in solid propellant rockets"' provides a firm foundation for a new approach to prediction, diagnosis, and correction of the closely related problems in liquid motor instability. For predictive tools to be useful in the motor design process, they must have the capability to accurately determine: 1) time evolution of the pressure oscillations and limit amplitude, 2) critical triggering pulse amplitude, and 3) unsteady heat transfer rates at injector surfaces and chamber walls. The method described in this paper relates these critical motor characteristics directly to system design parameters. Inclusion of mechanisms such as wave steepening, vorticity production and transport, and unsteady detonation wave phenomena greatly enhance the representation of key features of motor chamber oscillatory behavior. The basic theoretical model is described and preliminary computations are compared to experimental data. A plan to develop the new predictive method into a comprehensive analysis tool is also described.
Designing molecules with specific target properties remains a fundamental challenge in computational chemistry. While existing approaches show promise, most rely on simplified representations like SMILES strings or 2D graphs that lack essential three-dimensional geometric information. We present EvoDiffMol, a computational framework that integrates evolutionary algorithms with three-dimensional diffusion models for property-driven molecular generation. The method operates through adaptive evolutionary optimization, where population-based selection guides the generation process toward desired property landscapes. EvoDiffMol supports both unconstrained molecular design and scaffold-constrained generation that preserves fixed substructures while optimizing complementary regions. Comprehensive evaluation demonstrates exceptional performance, achieving the highest drug-likeness score (0.94) among all compared state-of-the-art methods while maintaining excellent validity, uniqueness, and novelty. Beyond single property optimization, the framework demonstrates flexible multi-property optimization capabilities, simultaneously controlling multiple molecular descriptors including synthetic accessibility, lipophilicity, topological polar surface area, and clinically relevant ADMET properties such as cardiotoxicity (hERG) and intestinal permeability (Caco-2). This adaptability spans from simple descriptors to practical pharmaceutical endpoints without requiring complete model retraining. The framework achieves precise control over target property values, generating molecules with properties closely matching specified targets for both single and multiple descriptors. Scaffold-constrained experiments preserve fixed molecular cores while maintaining effective property optimization. The three-dimensional representation offers advantages in maintaining structural validity during iterative optimization, with potential for geometry-aware applications in materials science and drug discovery.
Monte Carlo radiation transport (MCRT) methods have been used to simulate radiation environments for many decades by tracking individual particles through a model to accumulate statistical information. MCRT geometry is historically formed using the constructive solid geometry (CSG). Recently, significant work has been performed to support simulations using computer-aided design (CAD)-based tessellated surfaces to support highly complex geometries. Ray tracing acceleration data structures from the rendering and visualization community are applied to accelerate particle tracking in CAD-based models. Despite these efforts, CSG representations provide the superior performance in surface intersection operations during particle flight. Concurrently, pseudo Monte Carlo methods have become prevalent in rendering applications to support more realistic models for scattering media, motivating innovations that are advantageous for MCRT simulations. Finally, the authors’ work extends these innovations by employing Intel’s Embree ray tracing kernel within a geometry toolkit for Monte Carlo to improve the simulation performance using CAD-based models by factors of 1.5 to 2.
Protein language models (PLMs) have recently demonstrated potential to supplant classical protein database search methods based on sequence alignment, but are slower than common alignment-based tools and appear to be prone to a high rate of false labeling. Here, we present NEAR, a method based on neural representation learning that is designed to improve both speed and accuracy of search for likely homologs in a large protein sequence database. NEAR’s ResNet embedding model is trained using contrastive learning guided by trusted sequence alignments. It computes per-residue embeddings for target and query protein sequences, and identifies alignment candidates with a pipeline consisting of residue-level k-NN search and a simple neighbor aggregation scheme. Tests on a benchmark consisting of trusted remote homologs and randomly shuffled decoy sequences reveal that NEAR substantially improves accuracy relative to state-of-the-art PLMs, with lower memory requirements and faster embedding and search speed. While these results suggest that the NEAR model may be useful for standalone homology detection with increased sensitivity over standard alignment-based methods, in this manuscript we focus on a more straightforward analysis of the model’s value as a high-speed pre-filter for sensitive annotation. In that context, NEAR is at least 5x faster than the pre-filter currently used in the widely-used profile hidden Markov model (pHMM) search tool HMMER3, and also outperforms the pre-filter used in our fast pHMM tool, nail.
NASA is exploring advancements in hybrid-electric propulsion concepts for aircraft design. A new analysis capability has been deployed at NASA’s Ames Research Center using a new mathematical modeling framework in Python that leverages symbolic representation of mathematical expressions, optimization-based problem formulations, and standalone numerical methods. This capability, called Gascon, has been verified against NASA’s General Aviation Synthesis Program (GASP) results for several vehicles that exercise the analysis capability for a variety of aircraft classes and engine models, including both turbofans and turboprops. We believe this capability will set the stage for more rapid development of novel aircraft models with more flexible design assessments using optimization, and more traceable analysis for reproducibility. Additionally, a novel Pareto optimization-based design space exploration that shows the trade between range flown and fuel burn by manipulating the thrust split during cruise for a true parallel hybrid aircraft was developed by leveraging the unique features of Gascon.
A launch vehicle can experience large unsteady aerodynamic forces in the transonic regime that, while usually only lasting for tens of seconds during launch, could be devastating if structural components and electronic hardware are not designed to account for them. These aerodynamic loads are difficult to experimentally measure and even harder to computationally estimate. The current method for estimating buffet loads is through the use of a few hundred unsteady pressure transducers and wind tunnel test. Even with a large number of point measurements, the computed integrated load is not an accurate enough representation of the total load caused by buffeting. This paper discusses an attempt at using a dynamic balance to experimentally determine buffet loads on a generic scale hammer head launch vehicle model tested at NASA Ames Research Center's 11' x 11' transonic wind tunnel. To use a dynamic balance, the structural characteristics of the model needed to be identified so that the natural modal response could be and removed from the aerodynamic forces. A finite element model was created on a simplified version of the model to evaluate the natural modes of the balance flexures, assist in model design, and to compare to experimental data. Several modal tests were conducted on the model in two different configurations to check for non-linearity, and to estimate the dynamic characteristics of the model. The experimental results were used in an inverse force determination technique with a psuedo inverse frequency response function. Due to the non linearity, the model not being axisymmetric, and inconsistent data between the two shake tests from different mounting configuration, it was difficult to create a frequency response matrix that satisfied all input and output conditions for wind tunnel configuration to accurately predict unsteady aerodynamic loads.
Accurate and efficient prediction of polymer properties is of great significance in polymer design. Conventionally, expensive and time-consuming experiments or simulations are required to evaluate polymer functions. Recently, Transformer models, equipped with self-attention mechanisms, have exhibited superior performance in natural language processing. However, such methods have not been investigated in polymer sciences. Herein, we report TransPolymer, a Transformer-based language model for polymer property prediction. Our proposed polymer tokenizer with chemical awareness enables learning representations from polymer sequences. Rigorous experiments on ten polymer property prediction benchmarks demonstrate the superior performance of TransPolymer. Moreover, we show that TransPolymer benefits from pretraining on large unlabeled dataset via Masked Language Modeling. Experimental results further manifest the important role of self-attention in modeling polymer sequences. We highlight this model as a promising computational tool for promoting rational polymer design and understanding structure-property relationships from a data science view.
Computational workflows that combine molecular dynamics (MD) simulations and emerging data-centric (DC) methods can accelerate the screening and analysis of solvent systems experimentally and computationally. Here, MD simulations provide atomic positions and velocities of reactant, solvent, and catalyst materials that can be manipulated into data representations that in turn can be used by DC techniques to conduct predictive modeling, feature extraction, and experimental design. For liquid-phase catalytic applications, emerging DC techniques such as Convolutional and Graph Neural Networks (CNN/GNN), Topological Data Analysis (TDA), and Active Learning (AL) can leverage MD and experimental data to quickly predict solvent effects on reaction outcomes. For instance, in recent studies, 3D solvent environments obtained with MD have been exploited by CNNs to predict experimental reaction rates for homogeneous acid-catalyzed lignocellulosic processes. In this perspective, we discuss basic principles of DC methods and how these can be combined with MD to enable high-throughput screening of solvent selection for diverse catalysis applications.
Several techniques for modeling the disturbances to a spacecraft's attitude caused by moving crew members are presented. These disturbances can be the largest moments acting on a manned spacecraft, and knowledge of their effect is important in the sizing, design, and analysis/simulation of spacecraft attitude control systems. The modeling techniques are identified as two principal types: deterministic and stochastic. Three techniques of each type are presented. The deterministic models include point-mass motion derivatives and a discussion on dynamic models of moving crew members. The stochastic techniques are highlighted by a Fourier transform method and the representation of long-term crew disturbance activities as outputs from appropriately designed filters. A z-transform technique is developed to obtain a difference-equation form of stochastic models for use on digital computers. An appendix derives spacecraft equations of motion which can be used with many of the models discussed.
Conspectus The variability of chemical bonding in open-shell transition-metal complexes not only motivates their study as functional materials and catalysts but also challenges conventional computational modeling tools. Here, tailoring ligand chemistry can alter preferred spin or oxidation states as well as electronic structure properties and reactivity, creating vast regions of chemical space to explore when designing new materials atom by atom. Although first-principles density functional theory (DFT) remains the workhorse of computational chemistry in mechanism deduction and property prediction, it is of limited use here. DFT is both far too computationally costly for widespread exploration of transition-metal chemical space and also prone to inaccuracies that limit its predictive performance for localized d electrons in transition-metal complexes. These challenges starkly contrast with the well-trodden regions of small-organic-molecule chemical space, where the analytical forms of molecular mechanics force fields and semiempirical theories have for decades accelerated the discovery of new molecules, accurate DFT functional performance has been demonstrated, and gold-standard methods from correlated wavefunction theory can predict experimental results to chemical accuracy. The combined promise of transition-metal chemical space exploration and lack of established tools has mandated a distinct approach. In this Account, we outline the path we charted in exploration of transition-metal chemical space starting from the first machine learning (ML) models (i.e., artificial neural network and kernel ridge regression) and representations for the prediction of open-shell transition-metal complex properties. The distinct importance of the immediate coordination environment of the metal center as well as the lack of low-level methods to accurately predict structural properties in this coordination environment first motivated and then benefited from these ML models and representations. Once developed, the recipe for prediction of geometric, spin state, and redox potential properties was straightforwardly extended to a diverse range of other properties, including in catalysis, computational “feasibility”, and the gas separation properties of periodic metal–organic frameworks. Interpretation of selected features most important for model prediction revealed new ways to encapsulate design rules and confirmed that models were robustly mapping essential structure–property relationships. Encountering the special challenge of ensuring that good model performance could generalize to new discovery targets motivated investigation of how to best carry out model uncertainty quantification. Distance-based approaches, whether in model latent space or in carefully engineered feature space, provided intuitive measures of the domain of applicability. With all of these pieces together, ML can be harnessed as an engine to tackle the large-scale exploration of transition-metal chemical space needed to satisfy multiple objectives using efficient global optimization methods. In practical terms, bringing these artificial intelligence tools to bear on the problems of transition-metal chemical space exploration has resulted in ML-model assessments of large, multimillion compound spaces in minutes and validated new design leads in weeks instead of decades.
An analytical method for determining the minimum weight design of an axisymmetric supersonic inlet has been developed. The goal of this method development project was to improve the ability to predict the weight of high-speed inlets in conceptual and preliminary design. The initial model was developed using information that was available from inlet conceptual design tools (e.g., the inlet internal and external geometries and pressure distributions). Stiffened shell construction was assumed. Mass properties were computed by analyzing a parametric cubic curve representation of the inlet geometry. Design loads and stresses were developed at analysis stations along the length of the inlet. The equivalent minimum structural thicknesses for both shell and frame structures required to support the maximum loads produced by various load conditions were then determined. Preliminary results indicated that inlet hammershock pressures produced the critical design load condition for a significant portion of the inlet. By improving the accuracy of inlet weight predictions, the method will improve the fidelity of propulsion and vehicle design studies and increase the accuracy of weight versus cost studies.
New methods for representing and approximating three and four dimensional surfaces were created. These schemes are the core of our forthcoming Surface Software Package. Surfaces are understood adequately only through the use of dynamic computer graphics; therefore, graphics capability is also included. The numerous applications of surface methods include modeling physical phenomena (e.g., combustion) and designing objects (e.g., airplanes and cars).
Fundamental equations of aerodynamic sensitivity analysis and approximate analysis for the two dimensional thin layer Navier-Stokes equations are reviewed, and special boundary condition considerations necessary to apply these equations to isolated lifting airfoils on 'C' and 'O' meshes are discussed in detail. An efficient strategy which is based on the finite element method and an elastic membrane representation of the computational domain is successfully tested, which circumvents the costly 'brute force' method of obtaining grid sensitivity derivatives, and is also useful in mesh regeneration. The issue of turbulence modeling is addressed in a preliminary study. Aerodynamic shape sensitivity derivatives are efficiently calculated, and their accuracy is validated on two viscous test problems, including: (1) internal flow through a double throat nozzle, and (2) external flow over a NACA 4-digit airfoil. An automated aerodynamic design optimization strategy is outlined which includes the use of a design optimization program, an aerodynamic flow analysis code, an aerodynamic sensitivity and approximate analysis code, and a mesh regeneration and grid sensitivity analysis code. Application of the optimization methodology to the two test problems in each case resulted in a new design having a significantly improved performance in the aerodynamic response of interest.
This study investigated two methods to improve organization and presentation of computer-based medical procedures. A literature review suggested that the GOMS (goals, operators, methods, and selecton rules) model can assist in rigorous task analysis, which can then help generate initial design ideas for the human-computer interface. GOMS model are hierarchical in nature, so this study also investigated the effect of hierarchical, hypertext interfaces. We used a 2 x 2 between subjects design, including the following independent variables: procedure organization - GOMS model based vs. medical-textbook based; navigation type - hierarchical vs. linear (booklike). After naive subjects studies the online procedures, measures were taken of their memory for the content and the organization of the procedures. This design was repeated for two medical procedures. For one procedure, subjects who studied GOMS-based and hierarchical procedures remembered more about the procedures than other subjects. The results for the other procedure were less clear. However, data for both procedures showed a 'GOMSification effect'. That is, when asked to do a free recall of a procedure, subjects who had studies a textbook procedure often recalled key information in a location inconsistent with the procedure they actually studied, but consistent with the GOMS-based procedure.