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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 145 records · Page 8

Inverse Text Normalization of Air Traffic Control System Command Center Planning Telecon Transcriptions

We present a hybrid neural network and rule-based Inverse Text Normalization (ITN) method for domains containing unique technical phraseology, specifically ATCSCC planning telecon audio transcriptions. The Air Traffic Control System Command Center (ATCSCC) hosts bihourly planning telephone conferences (or planning telecons) to ensure smooth operations within the National Airspace (NAS). Access to both live and post meeting transcripts of this speech audio would enable quick review of meetings. ITN is the process of converting un-formatted "raw'' speech-to-text transcripts into a human (expert) readable written form. Our hybrid ITN framework utilizes a neural network to format conversational English, and rule-based methods to format domain-specific aviation text. With a preliminary overall Word Error Rate with Punctuation and Capitalization (WER PC) of 8.26, we show that this method has vast potential in being applied to ATCSCC planning telecon audio and other audio/text based data available in ATM.

Air Traffic Management↗

HEPTAPOD: Orchestrating High Energy Physics Workflows Towards Autonomous Agency

Many workflows in high-energy-physics (HEP) stand to benefit from recent advances in transformer-based large language models (LLMs). While early applications of LLMs focused on text generation and code completion, modern LLMs now support orchestrated agency: the coordinated execution of complex, multi-step tasks through tool use, structured context, and iterative reasoning. We introduce the HEP Toolkit for Agentic Planning, Orchestration, and Deployment (HEPTAPOD), an orchestration framework designed to bring this emerging paradigm to HEP pipelines. The framework enables LLMs to interface with domain-specific tools, construct and manage simulation workflows, and assist in common utility and data analysis tasks through schema-validated operations and run-card-driven configuration. To demonstrate these capabilities, we consider a representative Beyond the Standard Model (BSM) Monte Carlo validation pipeline that spans model generation, event simulation, and downstream analysis within a unified, reproducible workflow. HEPTAPOD provides a structured and auditable layer between human researchers, LLMs, and computational infrastructure, establishing a foundation for transparent, human-in-the-loop systems.

Menzo, Tony [Alabama U.; Fermilab] (ORCID:00000002↗

Automated Generation of Integrated Digital and Spiking Neuromorphic Machine Learning Accelerators

The growing numbers of application areas for artificial intelligence (AI) methods have led to an explosion of domain-specific accelerators that could support every new machine learning (ML) algorithm advancement, clearly highlighting the need for a capability to quickly and automatically transition from algorithm definition to hardware implementation and explore design space along a variety of SWaP (size, weight and Power). The software defined architectures (SODA) synthesizer implements a compiler-based modular infrastructure for the end-to-end generation of machine learning accelerators from high-level frameworks to hardware description language. At the same time, neuromorphic computing, by mimicking how the brain operates, promises to perform artificial intelligence tasks at efficiencies orders of magnitude higher than the current conventional tensor-processing based accelerators, as demonstrated by a variety of specialized designs leveraging Spiking Neural Networks (SNNs). Nevertheless, the mapping of an artificial neural network (ANN) to solutions supporting SNNs is still a non-trivial and very device-specific task, and completely lack the possibility to design hybrid systems that integrate conventional and spiking neural models. In this paper we discuss the support for such an integrated generation leveraging the SODA Synthesizer framework and its modular structure. In particular, we present a new MLIR dialect (part of the SODA frontend) that allows expressing spiking neural network features (e.g., available resources, spiking sequences, analog signal reading, etc.) and illustrate how it enables mapping to Spiking Neurons and deployment to the related specialized hardware (which, in the digital domain, could be generated through the other existing layers of the SODA Synthesizer). We then discuss the opportunities for even deeper integration afforded by the hardware compilation infrastructure, providing a path towards the generation of complex heterogeneous artificial intelligence systems.

Curzel, Serena↗

LLMs for Mfg.—On the State of Large Language Models and Applications to Manufacturing

Additive Manufacturing (AM), referred to as 3D printing, has emerged as a key pillar of Industry 4.0 enabling layer-by-layer fabrication of intricate geometries from CAD models. In parallel, Large Language Models (LLMs), deep learning models for natural language generation trained on vast text corpora, have demonstrated unprecedented capabilities in understanding and generating human-like text. The convergence of these trends opens new opportunities at the intersection of AM and AI/ML, where LLMs can assist engineers and researchers in design, manufacture planning, and knowledge discovery. Recent academic work has begun to explore LLM applications in AM and adjacent fields, such as material science, mechanical engineering, and design for additive manufacturing. This exploration ranges from intelligent process planning to domain-specific knowledge retrieval. This survey provides a comprehensive review of current developments, focusing on peer-reviewed literature contributions that apply, adapt, and advance LLMs in general and domain-specific domains. We analyze state-of-the-art (SOTA) techniques, such as fine-tuning foundational models for specific domains, retrieval-augmented generation (RAG) pipelines, knowledge graph integration, and delve into the architectures and evaluation methods employed. The goal of this survey is to inform researchers and practitioners of the current capabilities and limitations of LLMs in general and in domain-specific applications, and to outline how these models are being tailored to meet the requirements of these applications.

36 MATERIALS SCIENCE↗

Improving Text Classification with Large Language Model-Based Data Augmentation

Large Language Models (LLMs) such as ChatGPT possess advanced capabilities in understanding and generating text. These capabilities enable ChatGPT to create text based on specific instructions, which can serve as augmented data for text classification tasks. Previous studies have approached data augmentation (DA) by either rewriting the existing dataset with ChatGPT or generating entirely new data from scratch. However, it is unclear which method is better without comparing their effectiveness. This study investigates the application of both methods to two datasets: a general-topic dataset (Reuters news data) and a domain-specific dataset (Mitigation dataset). Our findings indicate that: 1. ChatGPT generated new data consistently enhanced model’s classification results for both datasets. 2. Generating new data generally outperforms rewriting existing data, though crafting the prompts carefully is crucial to extract the most valuable information from ChatGPT, particularly for domain-specific data. 3. The augmentation data size affects the effectiveness of DA; however, we observed a plateau after incorporating 10 samples. 4. Combining the rewritten sample with new generated sample can potentially further improve the model’s performance.

97 MATHEMATICS AND COMPUTING↗

What the Logs Can Tell You: Mediation to Implement Feedback in Training

The problem addressed by Mediation to Implement Feedback in Training (MIFT) is to customize the feedback from training exercizes by exploiting knowledge about the training scenario, training objectives, and specific student/teacher needs. We achieve this by inserting an intelligent mediation layer into the information flow from observations collected during training exercises to the display and user interface. Knowledge about training objectives, scenarios, and tasks is maintained in the mediating layer. A designer constraint is that domain experts must be able to extend mediators by adding domain-specific knowledge that supports additional aggregations, abstractions, and views of the results of training exercises. The MIFT mediation concept is intended to be integrated with existing military training exercise management tools and reduce the cost of developing and maintaining separate feedback and evaluation tools for every training simulator and every set of customer needs. The MIFT Architecture is designed as a set of independently reusable components which interact with each other through standardized formalisms such as the Knowledge Interchange Format (KIF) and Knowledge Query and Manipulation Language (KQML).

Maluf, David↗

Visual Exploration of Semantic Relationships in Neural Word Embeddings

Constructing distributed representations for words through neural language models and using the resulting vector spaces for analysis has become a crucial component of natural language processing (NLP). But, despite their widespread application, little is known about the structure and properties of these spaces. To gain insights into the relationship between words, the NLP community has begun to adapt high-dimensional visualization techniques. Particularly, researchers commonly use t-distributed stochastic neighbor embeddings (t-SNE) and principal component analysis (PCA) to create two-dimensional embeddings for assessing the overall structure and exploring linear relationships (e.g., word analogies), respectively. Unfortunately, these techniques often produce mediocre or even misleading results and cannot address domain-specific visualization challenges that are crucial for understanding semantic relationships in word embeddings. We introduce new embedding techniques for visualizing semantic and syntactic analogies, and the corresponding tests to determine whether the resulting views capture salient structures. Additionally, we introduce two novel views for a comprehensive study of analogy relationships. Finally, we augment t-SNE embeddings to convey uncertainty information in order to allow a reliable interpretation. Combined, the different views address a number of domain-specific tasks difficult to solve with existing tools.

97 MATHEMATICS AND COMPUTING↗

Transcribing Air Traffic Control System Command Center Planning Telecons Using Cloud-Based Automatic Speech Recognition

This paper addresses the challenge of using Automatic Speech Recognition (ASR) technology to transcribe regular teleconferences that happen between FAA Air Traffic Control System Command Center (ATCSCC) planners, stakeholders and air users. These planning teleconferences (aka telecons or planning webinars) are an integral part of managing air traffic in the U.S. National Airspace System (NAS). In particular, the meetings facilitate the creation and modification of various traffic management initiatives (TMIs), that are used to regulate the flow of air traffic. This is typically a human intensive process, requiring specialists to listen to the entire meeting audio (10-20 minutes duration) and inferring the state of the NAS (e.g., weather phenomenon) that was discussed. It would be advantageous to have digital transcripts of the audio and have useful information (e.g., related to TMIs) automatically extracted from the transcripts. In this regard, we are exploring the adoption of state-of-the-art speech to text and Natural Language Processing (NLP) tools that will achieve our objective of digitizing the webinar audio. Unfortunately, the highly technical phraseology present in the audio and limited data availability for model building make ASR difficult. To overcome this challenge, we have taken the critical first step in creating a human transcription dataset from ~20 hours of speech in the ATCSCC audio with the help of subject matter experts. A novelty of our work is the creation of a ground truth transcription dataset for ATCSCC teleconference webinars, which is particularly important for Aviation domain-specific NLP tasks. Using Microsoft Speech Studio, a cloud-based ASR platform, we have fine-tuned the English pre-trained ASR models (available in speech studio) and achieved an average word error rate (WER) of 6.81%. The baseline ASR also provides a digital version of each planning webinar, making it accessible and text-searchable for future references. Additionally, the transcriptions can serve as a bridge between raw audio data and a range of text-based NLP tasks, such as named entity recognition (NER) and intent classification, potentially enhancing the digital footprint of the webinars and other connected data sources. Our work has several potential applications. Firstly, the transcriptions can be analyzed to understand the complex decision process of creating, implementing and modifying TMIs and may also contribute to TMI prediction services. Secondly, our dataset and model can be used to develop more accurate ASR systems for aviation-specific language, which can bring about digital communication in the aviation industry (and aid current “voice only” communications, which are inherently error-prone). Lastly, the transcriptions themselves can be used as a valuable resource for training other NLP models.

Stephen S. B. Clarke↗

Final Report A Multi-Language Environment For Programmable Code Optimization and Empirical Tuning

This report summarizes our effort and results of building an integrated optimization environment to effectively combine the programmable control and the empirical tuning of source-to-source compiler optimizations within the framework of multiple existing languages, specifically C, C++, and Fortran. The environment contains two main components: the ROSE analysis engine, which is based on the ROSE C/C++/Fortran2003 source-to-source compiler developed by Co-PI Dr.Quinlan et. al at DOE/LLNL, and the POET transformation engine, which is based on an interpreted program transformation language developed by Dr. Yi at University of Texas at San Antonio (UTSA). The ROSE analysis engine performs advanced compiler analysis, identifies profitable code transformations, and then produces output in POET, a language designed to provide programmable control of compiler optimizations to application developers and to support the parameterization of architecture-sensitive optimizations so that their configurations can be empirically tuned later. This POET output can then be ported to different machines together with the user application, where a POET-based search engine empirically reconfigures the parameterized optimizations until satisfactory performance is found. Computational specialists can write POET scripts to directly control the optimization of their code. Application developers can interact with ROSE to obtain optimization feedback as well as provide domain-specific knowledge and high-level optimization strategies. The optimization environment is expected to support different levels of automation and programmer intervention, from fully-automated tuning to semi-automated development and to manual programmable control.

97 MATHEMATICS AND COMPUTING↗

ZettaBricks: A Language Compiler and Runtime System for Anyscale Computing

This grant supported the ZettaBricks and OpenTuner projects. ZettaBricks is a new implicitly parallel language and compiler where defining multiple implementations of multiple algorithms to solve a problem is the natural way of programming. ZettaBricks makes algorithmic choice a first class construct of the language. Choices are provided in a way that also allows our compiler to tune at a finer granularity. The ZettaBricks compiler autotunes programs by making both fine-grained as well as algorithmic choices. Choices also include different automatic parallelization techniques, data distributions, algorithmic parameters, transformations, and blocking. Additionally, ZettaBricks introduces novel techniques to autotune algorithms for different convergence criteria. When choosing between various direct and iterative methods, the ZettaBricks compiler is able to tune a program in such a way that delivers near-optimal efficiency for any desired level of accuracy. The compiler has the flexibility of utilizing different convergence criteria for the various components within a single algorithm, providing the user with accuracy choice alongside algorithmic choice. OpenTuner is a generalization of the experience gained in building an autotuner for ZettaBricks. OpenTuner is a new open source framework for building domain-specific multi-objective program autotuners. OpenTuner supports fully-customizable configuration representations, an extensible technique representation to allow for domain-specific techniques, and an easy to use interface for communicating with the program to be autotuned. A key capability inside OpenTuner is the use of ensembles of disparate search techniques simultaneously; techniques that perform well will dynamically be allocated a larger proportion of tests.

97 MATHEMATICS AND COMPUTING↗

32 examples of LLM applications in materials science and chemistry: towards automation, assistants, agents, and accelerated scientific discovery

Abstract Large language models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent developments demonstrate that the latest class of models are able to integrate structured and unstructured data, assist in hypothesis generation, and streamline research workflows. To explore the frontier of LLM capabilities across the research lifecycle, we review applications of LLMs through 32 total projects developed during the second annual LLM hackathon for applications in materials science and chemistry, a global hybrid event. These projects spanned seven key research areas: (1) molecular and material property prediction, (2) molecular and material design, (3) automation and novel interfaces, (4) scientific communication and education, (5) research data management and automation, (6) hypothesis generation and evaluation, and (7) knowledge extraction and reasoning from the scientific literature. Collectively, these applications illustrate how LLMs serve as versatile predictive models, platforms for rapid prototyping of domain-specific tools, and much more. In particular, improvements in both open source and proprietary LLM performance through the addition of reasoning, additional training data, and new techniques have expanded effectiveness, particularly in low-data environments and interdisciplinary research. As LLMs continue to improve, their integration into scientific workflows presents both new opportunities and new challenges, requiring ongoing exploration, continued refinement, and further research to address reliability, interpretability, and reproducibility.

Computer Science↗

Text Mining for Process–Structure–Properties Relationships in Metals

With the advent of large language models (LLMs), the vast unstructured text within millions of academic papers is increasingly accessible for materials discovery—although significant challenges remain. While LLMs offer promising few- and zero-shot learning capabilities, particularly valuable in the materials domain where expert annotations are scarce, general-purpose LLMs often fail to address key materials-specific queries without further adaptation. To bridge this gap, fine-tuning LLMs on human-labeled data is essential for effective structured knowledge extraction (Liu in The Importance of Human-Labeled Data in the Era of LLMs, 2023). Here, in this study, we introduce a novel annotation schema designed to extract generic process–structure–properties relationships from scientific literature. We demonstrate the utility of this approach using a dataset of 128 abstracts, with annotations drawn from two distinct domains: high-temperature materials (Domain I) and uncertainty quantification in simulating materials microstructure (Domain II). Initially, we developed a conditional random field (CRF) model based on MatBERT—a domain-specific BERT variant—and evaluated its performance on Domain I. Subsequently, we compared this model with a fine-tuned LLM (GPT-4o from OpenAI) under identical conditions. Our results indicate that fine-tuning LLMs can significantly improve entity extraction performance over the BERT-CRF baseline on Domain I. However, when additional examples from Domain II were incorporated, the performance of the BERT-CRF model became comparable to that of the GPT-4o model. These findings underscore the potential of our schema for structured knowledge extraction and highlight the complementary strengths of both modeling approaches.

Materials science↗

KEBLM: Knowledge-Enhanced Biomedical Language Models

Pretrained language models (PLMs) have demonstrated strong performance on many natural language processing (NLP) tasks. Despite their great success, these PLMs are typically pretrained only on unstructured free texts without leveraging existing structured knowledge bases that are readily available for many domains, especially scientific domains. As a result, these PLMs may not achieve satisfactory performance on knowledge-intensive tasks such as biomedical NLP. Comprehending a complex biomedical document without domain-specific knowledge is challenging, even for humans. Inspired by this observation, we propose a general framework for incorporating various types of domain knowledge from multiple sources into biomedical PLMs. We encode domain knowledge using lightweight adapter modules, bottleneck feed-forward networks that are inserted into different locations of a backbone PLM. For each knowledge source of interest, we pretrain an adapter module to capture the knowledge in a self-supervised way. We design a wide range of self-supervised objectives to accommodate diverse types of knowledge, ranging from entity relations to description sentences. Once a set of pretrained adapters is available, we employ fusion layers to combine the knowledge encoded within these adapters for downstream tasks. Each fusion layer is a parameterized mixer of the available trained adapters that can identify and activate the most useful adapters for a given input. Our method diverges from prior work by including a knowledge consolidation phase, during which we teach the fusion layers to effectively combine knowledge from both the original PLM and newly-acquired external knowledge using a large collection of unannotated texts. After the consolidation phase, the complete knowledge-enhanced model can be fine-tuned for any downstream task of interest to achieve optimal performance. Extensive experiments on many biomedical NLP datasets show that our proposed framework consistently improves the performance of the underlying PLMs on various downstream tasks such as natural language inference, question answering, and entity linking. These results demonstrate the benefits of using multiple sources of external knowledge to enhance PLMs and the effectiveness of the framework for incorporating knowledge into PLMs. Finally, while primarily focused on the biomedical domain in this work, our framework is highly adaptable and can be easily applied to other domains, such as the bioenergy sector.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

CACTUS: Chemistry Agent Connecting Tool Usage to Science

Large language models (LLMs) have shown remarkable potential in various domains but often lack the ability to access and reason over domain-specific knowledge and tools. In this article, we introduce Chemistry Agent Connecting Tool-Usage to Science (CACTUS), an LLM-based agent that integrates existing cheminformatics tools to enable accurate and advanced reasoning and problem-solving in chemistry and molecular discovery. We evaluate the performance of CACTUS using a diverse set of open-source LLMs, including Gemma-7b, Falcon-7b, MPT-7b, Llama3-8b, and Mistral-7b, on a benchmark of thousands of chemistry questions. Our results demonstrate that CACTUS significantly outperforms baseline LLMs, with the Gemma-7b, Mistral-7b, and Llama3-8b models achieving the highest accuracy regardless of the prompting strategy used. Moreover, we explore the impact of domain-specific prompting and hardware configurations on model performance, highlighting the importance of prompt engineering and the potential for deploying smaller models on consumer-grade hardware without a significant loss in accuracy. By combining the cognitive capabilities of open-source LLMs with widely used domain-specific tools provided by RDKit, CACTUS can assist researchers in tasks such as molecular property prediction, similarity searching, and drug-likeness assessment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Intelligent Manufacturing Support: Specialized LLMs for Composite Material Processing and Equipment Operation

Engineering educational curriculum and standards cover many material and manufacturing options. However, engineers and designers are often unfamiliar with certain composite materials or manufacturing techniques. Large language models (LLMs) could potentially bridge the gap. Their capacity to store and retrieve data from large databases provides them with a breadth of knowledge across disciplines. However, their generalized knowledge base can lack targeted, industry-specific knowledge. To this end, we present two LLM-based applications based on the GPT-4 architecture: (1) The Composites Guide: a system that provides expert knowledge on composites material and connects users with research and industry professionals who can provide additional support and (2) The Equipment Assistant: a system that provides guidance for manufacturing tool operation and material characterization. By combining the knowledge of general AI models with industry-specific knowledge, both applications are intended to provide more meaningful information for engineers. In this paper, we discuss the development of the applications and evaluate it through a benchmark and two informal user studies. The benchmark analysis uses the Rouge and Bertscore metrics to evaluate our models’ performance against GPT-4o. The results show that GPT-4o and the proposed models perform similarly or better on the ROUGE and BERTScore metrics. The two user studies supplement this quantitative evaluation by asking experts to provide qualitative and open-ended feedback about our model’s performance on a set of domain-specific questions. The results of both studies highlight a potential for more detailed and specific responses with the Composites Guide and the Equipment Assistant.

Kapoor, Gunnika [Oak Ridge National Laboratory (OR↗

Natural Language Processing for Text Based Event Extraction: Identifying Events of Interest Related to Worldwide State-Sponsored Civil Nuclear Power

Beginning in FY20, SRNL was funded by the National Nuclear Security Administration’s Office of Defense Nuclear Non-Proliferation Research and Development to develop a prototype natural language processing/natural language understating machine learning-based modeling and analysis pipeline to extract and forecast events of interest from massive open data sources. The working hypothesis within the approach is that contextual shifts in key words and phrases act as indicators of events of interest over time. Therefore, by identifying points in time where contextual shifts occur, events of interest can be extracted along with explicit and implicit connections of entities and activities. The development of the preliminary prototype pipeline proved successful, meriting further testing of the pipeline on more broad topical domains and in a worldwide data environment. Therefore, SRNL, in collaboration with the Sanghani Center for Artificial Intelligence and Data Analytics at Virginia Tech, have continued development with a test case of identifying events of interest related to worldwide state-sponsored civil nuclear power in open data sources. In the first year of this follow-on effort, the team has curated domain-specific data corpuses using an automated scheme and applied the modeling and analysis pipeline. This robust, focused, and efficient approach consists of an ensemble of analyses applied to time dependent word embedding models that are trained on the data corpuses. In this report, the team has demonstrated the capability of the existing pipeline (as development has continued in parallel) by exploring several specific case-studies centered around Rosatom’s international activities regarding the planning, construction, operation, and/or shutdown of nuclear reactors. A basic timeline events has been generated by manually cataloging known “milestone” events that have occurred at reactors in Turkey, Finland, Hungary, and Egypt and compared with the output of the modeling pipeline. In this approach, the team has characterized the lead time using the prototype pipeline, as well as the ability to capture relevant information, which proved 100% successful. A deep dive example of the Akkuyu reactor (Turkey) is presented that shows the breadth of information that can be captured using the approach. In this case study, events were extracted pertaining to the planning/construction of Akkuyu including protests from the population, information campaigns in response to the protests, forged regulatory documents and lawsuits, budgetary/shareholder information, geopolitical tensions, and the various construction milestones. This has demonstrated the pipeline’s utility as a research aid or real-time event extraction tool, where summary-level information and detailed text extractions from millions of articles or Tweets across long time periods can be generated with significantly less effort than current techniques.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NukeLM: Pre-Trained and Fine-Tuned Language Models for the Nuclear and Energy Domains

Natural language processing (NLP) tasks (text classification, named entity recognition, etc.) have seen amazing improvements over the last few years. This is due to models such as BERT that achieve deep knowledge transfer by using a large pre-trained model, then fine-tuning the model on specific tasks. The BERT architecture has shown even better performance on domain-specific tasks when the model is pre-trained using domain-relevant texts. Here, inspired by these recent advancements, we have developed NukeLM, a nuclear-domain BERT model pre-trained on 1.5 million abstracts from the DOE Office of Scientific and Technical Information (OSTI) database. This NukeLM model is then fine-tuned for the classification of research articles into either binary classes (related to the nuclear fuel cycle (NFC) or not) or multiple categories related to the subject of the article. We show that continued pre-training of a BERT-style architecture prior to fine-tuning results in greater performance in both article classification tasks. This information is critical for properly triaging manuscripts, a necessary task for better understanding citation networks that publish in the nuclear space and uncovering new areas of research in the nuclear (or nuclear relevant) domain.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

A learning apprentice for software parts composition

An overview of the knowledge acquisition component of the Bauhaus, a prototype computer aided software engineering (CASE) workstation for the development of domain-specific automatic programming systems (D-SAPS) is given. D-SAPS use domain knowledge in the refinement of a description of an application program into a compilable implementation. The approach to the construction of D-SAPS was to automate the process of refining a description of a program, expressed in an object-oriented domain language, into a configuration of software parts that implement the behavior of the domain objects.

Allen, Bradley P.↗