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DOE OSTI2025

Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs Using Large Language Models

Abstract We evaluate the ability of machine learning to predict whether a hypothetical crystal structure can be synthesized and explain those predictions to scientists. Fine‐tuned large language models (LLMs) trained on a human‐readable text description of the target crystal structure perform comparably to previous bespoke convolutional graph neural network methods, but better prediction quality can be achieved by training a positive‐unlabeled learning model on a text‐embedding representation of the structure. An LLM‐based workflow can then be used to generate human‐readable explanations for the types of factors governing synthesizability, extract the underlying physical rules, and assess the veracity of those rules. These explanations can guide chemists in modifying or optimizing non‐synthesizable hypothetical structures to make them more feasible for materials design.

Kim, Seongmin [Department of Chemical and Biologic↗

DOE OSTI2025

Benchmarking large language models for materials synthesis: The case of atomic layer deposition

In this work, we introduce an open-ended question benchmark, ALDbench, to evaluate the performance of large language models (LLMs) in materials synthesis, and, in particular, in the field of atomic layer deposition, a thin film growth technique used in energy applications and microelectronics. Our benchmark comprises questions with a level of difficulty ranging from the graduate level to domain expert current with the state of the art in the field. Human experts reviewed the questions along the criteria of difficulty and specificity, and the model responses along four different criteria: overall quality, specificity, relevance, and accuracy. We ran this benchmark on an instance of OpenAI’s GPT-4o. The responses from the model received a composite quality score of 3.7 on a 1–5 scale, consistent with a passing grade. However, 36% of the questions received at least one below average score. An in-depth analysis of the responses identified at least five instances of suspected hallucination. Finally, we observed statistically significant correlations between the difficulty of the question and the quality of the response, the difficulty of the question and the relevance of the response, the specificity of the question, and the accuracy of the response as graded by the human experts. Furthermore, this emphasizes the need to evaluate LLMs across multiple criteria beyond difficulty or accuracy.

Artificial intelligence↗

NASA NTRS2013

Implementation of a Goal-Based Systems Engineering Process Using the Systems Modeling Language (SysML)

Building upon the purpose, theoretical approach, and use of a Goal-Function Tree (GFT) being presented by Dr. Stephen B. Johnson, described in a related Infotech 2013 ISHM abstract titled "Goal-Function Tree Modeling for Systems Engineering and Fault Management", this paper will describe the core framework used to implement the GFTbased systems engineering process using the Systems Modeling Language (SysML). These two papers are ideally accepted and presented together in the same Infotech session. Statement of problem: SysML, as a tool, is currently not capable of implementing the theoretical approach described within the "Goal-Function Tree Modeling for Systems Engineering and Fault Management" paper cited above. More generally, SysML's current capabilities to model functional decompositions in the rigorous manner required in the GFT approach are limited. The GFT is a new Model-Based Systems Engineering (MBSE) approach to the development of goals and requirements, functions, and its linkage to design. As a growing standard for systems engineering, it is important to develop methods to implement GFT in SysML. Proposed Method of Solution: Many of the central concepts of the SysML language are needed to implement a GFT for large complex systems. In the implementation of those central concepts, the following will be described in detail: changes to the nominal SysML process, model view definitions and examples, diagram definitions and examples, and detailed SysML construct and stereotype definitions.

Patterson, Jonathan D.↗

NASA NTRS2013

Implementation of a Goal-Based Systems Engineering Process Using the Systems Modeling Language (SysML)

Breckenridge, Jonathan T.↗

DOE OSTI2025

Automating and Evaluating Large Language Models for Accurate Text Summarization Under Zero-Shot Conditions

Automated text summarization (ATS) is crucial for collecting specialized, domain-specific information. Zero-shot learning (ZSL) allows large language models (LLMs) to respond to prompts on information not included in their training, playing a vital role in this process. This study evaluates LLMs' effectiveness in generating accurate summaries under ZSL conditions and explores using retrieval augmented generation (RAG) and prompt engineering to enhance factual accuracy and understanding. We combined LLMs with summarization modeling, prompt engineering, and RAG, evaluating the summaries using the METEOR metric and keyword frequencies through word clouds. Results indicate that LLMs are generally well-suited for ATS tasks, demonstrating an ability to handle specialized information under ZSL conditions with RAG. However, web scraping limitations hinder a single generalized retrieval mechanism. While LLMs show promise for ATS under ZSL conditions with RAG, challenges like goal misgeneralization and web scraping limitations need addressing. Future research should focus on solutions to these issues.

Priebe Mendes Rocha, Maria Eduarda [ORNL]↗

DOE OSTI2026

A multimodal large language model for materials science

Understanding and predicting the properties of inorganic materials is crucial for accelerating advancements in materials science and driving applications in energy, electronics and beyond. Integrating material structure data with language-based information through multimodal large language models (LLMs) offers great potential to support these efforts by enhancing human–artificial intelligence interaction. However, a key challenge lies in integrating atomic structures at full resolution into LLMs. In this work, we introduce MatterChat, a versatile structure-aware multimodal LLM that unifies material structural data and textual inputs into a single cohesive model. MatterChat uses a bridging module to effectively align a pretrained universal machine learning interatomic potential with a pretrained LLM, reducing training costs and enhancing flexibility. Our results demonstrate that MatterChat greatly improves performance in material property prediction and human–artificial intelligence interaction, surpassing general-purpose LLMs such as GPT-4. We also demonstrate its usefulness in applications such as more advanced scientific reasoning and step-by-step material synthesis.

Tang, Yingheng [Lawrence Berkeley National Laborat↗

DOE OSTI2026

Discovery of hydrogen storage molecules using large language models and machine learning

Accelerating the discovery of new molecules with targeted properties is a central challenge in molecular design. In this contribution, we present an AI-driven molecular discovery framework that integrates Large Language Models (LLMs) for generative molecular design with Machine Learning (ML)-based screening to identify novel Liquid Organic Hydrogen Carrier (LOHC) candidates. Using the developed framework, LOHC molecules were systematically generated, evaluated, and refined iteratively, combining LLM-guided molecular generation and ML-predicted hydrogenation enthalpies (Δ H ), under physicochemical property constraints such as optimal melting points (MP), desired hydrogen storage capacity (wt% H 2 ), and synthetic accessibility (SA) scores. This approach enabled the discovery of 42 new LOHC candidates in two distinct campaigns, one seeded with experimentally known and another with previously computationally identified LOHCs, respectively. Although we began with different numbers of starting molecules (31 vs . 7 seed molecules), both runs yielded a comparable number of viable candidates, suggesting an influence of chemically intuitive seed molecule selection for success. Selected LOHC molecules, such as 3-methyl pyridine, 1-ethylnapthalene, 1,1-diphenylethane, and benzofuran, were experimentally tested and compared with benchmark LOHCs (toluene and 9-ethylcarbazole) for hydrogenation using a series of commercial supported metal catalysts. The order of conversion into fully hydrogenated products at 200 °C was 3-methyl pyridine (100%) > 9-ethyl carbazole (86.4%) > 2,3-benzofuran (74%) > 1,1-diphenylethane (66.9%) > 1-ethylnapthalene (66.7%) > toluene (57%), further validating the AI-guided molecular design. This study demonstrates promise of LLM-driven molecular design in conjunction with ML-based screening for accelerated discovery and design of molecules.

Harb, Hassan [Argonne National Laboratory (ANL), A↗

DOE OSTI2025

Large Language Model Integration for Knowledge Retrieval and Interaction for the DUNE Experiment

The Deep Underground Neutrino Experiment (DUNE) is a next-generation neutrino experiment that will generate an unprecedented volume of heterogeneous information-from documentation and technical notes to experimental data and reconstruction pipelines. Efficient knowledge retrieval and contextual understanding are increasingly critical for collaboration-wide productivity and onboarding. In this work, we present DUNE-GPT, a prototype framework that leverages large language models (LLMs) and retrieval-augmented generation (RAG) to enable natural-language querying of DUNE's internal documentation and technical resources. The system provides an intelligent interface for DUNE collaborators to interact with experiment-specific knowledge while maintaining data privacy and infrastructure compliance within Fermilab computing resources.

Rafique, A. [Argonne (main)]↗

DOE OSTI2026

QCalEval: Benchmarking Vision-Language Models for Quantum Calibration Plot Understanding

Quantum computing calibration depends on interpreting experimental data, and calibration plots provide the most universal human-readable representation for this task, yet no systematic evaluation exists of how well vision-language models (VLMs) interpret them. We introduce QCalEval, the first VLM benchmark for quantum calibration plots: 243 samples across 87 scenario types from 22 experiment families, spanning superconducting qubits and neutral atoms, evaluated on six question types in both zero-shot and in-context learning settings. The best general-purpose zero-shot model reaches a mean score of 72.3, and many open-weight models degrade under multi-image in-context learning, whereas frontier closed models improve substantially. A supervised fine-tuning ablation at the 9-billion-parameter scale shows that SFT improves zero-shot performance but cannot close the multimodal in-context learning gap. As a reference case study, we release NVIDIA Ising Calibration 1, an open-weight model based on Qwen3.5-35B-A3B that reaches 74.7 zero-shot average score.

Cao, Shuxiang↗

DOE OSTI2025

Decoding substance use disorder severity from clinical notes using a large language model

Substance use disorder (SUD) poses a major concern due to its detrimental effects on health and society. SUD identification and treatment depend on a variety of factors such as severity, co-determinants (e.g., withdrawal symptoms), and social determinants of health. Existing diagnostic coding systems used by insurance providers, like the International Classification of Diseases (ICD-10), lack granularity for certain diagnoses, but American clinicians will add this granularity (as that found within the Diagnostic and Statistical Manual of Mental Disorders classification or DSM-5) as supplemental unstructured text in clinical notes. Traditional natural language processing (NLP) methods face limitations in accurately parsing such diverse clinical language. Large language models (LLMs) offer promise in overcoming these challenges by adapting to diverse language patterns. This study investigates the application of LLMs for extracting severity-related information for various SUD diagnoses from clinical notes. We propose a workflow employing zero-shot learning of LLMs with carefully crafted prompts and post-processing techniques. Through experimentation with Flan-T5, an open-source LLM, we demonstrate its superior recall compared to the rule-based approach. Focusing on 11 categories of SUD diagnoses, we show the effectiveness of LLMs in extracting severity information, contributing to improved risk assessment and treatment planning for SUD patients.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2026

A unified large language model–based framework for heterogeneous PV image diagnosis

With advances in imaging technologies, modern photovoltaic (PV) systems generate large volumes of heterogeneous image data, including visible, electroluminescence (EL), and infrared (IR) images. Existing PV image analysis models, particularly deep learning approaches, are typically task-specific and lack cross-modality generalization. To address this limitation, this paper proposes an open-source large language model (LLM)–based unified framework for heterogeneous PV image diagnostics. Through task-aware diagnostic prompting, the framework enables analysis of visible, EL, and IR images within a single pipeline, supporting both zero-shot and few-shot inference and binary and multiclass classification. It is compatible with state-of-the-art multimodal LLMs, including ChatGPT, Gemini, Claude, Qwen, and CLIP. The framework is evaluated on PV module condition classification (clean, soiling, snow, hail, and bird droppings) using visible images, cell crack detection using EL images, and hotspot detection using IR images. GPT-5.1 in few-shot mode achieves the best performance, with classification accuracy exceeding 97.3%. Open-source models such as Qwen and CLIP also deliver competitive results on visible images (around 90% accuracy), though their performance is more limited on EL and IR modalities. On the full ELPV dataset, the framework achieves 83.5% zero-shot accuracy, within 2.8% of the supervised CNN baseline, confirming scalability to larger benchmarks. Practical aspects such as reproducibility, response latency, and confidence estimation are systematically analyzed. The framework operates across PV image modalities without modality- or task-specific training, making it well suited as a rapid pre-screening tool to support downstream detailed diagnostics. A benchmark dataset of diverse labeled PV images is also released.

Li, Baojie↗

DOE OSTI2024

VLM4Bio: A Benchmark Dataset to Evaluate Pretrained Vision-Language Models for Trait Discovery from Biological Images

Images are increasingly becoming the currency for documenting biodiversity on the planet, providing novel opportunities for accelerating scientific discoveries in the field of organismal biology, especially with the advent of large vision-language models (VLMs). We ask if pre-trained VLMs can aid scientists in answering a range of biologically relevant questions without any additional fine-tuning. In this paper, we evaluate the effectiveness of 12 state-of-the-art (SOTA) VLMs in the field of organismal biology using a novel dataset, VLM4Bio, consisting of 469K question8 answer pairs involving 30K images from three groups of organisms: fishes, birds, and butterflies, covering five biologically relevant tasks. We also explore the effects of applying prompting techniques and tests for reasoning hallucination on the performance of VLMs, shedding new light on the capabilities of current SOTA VLMs in answering biologically relevant questions using images

Maruf, M [Virginia Tech, Blacksburg]↗

DOE OSTI2025

Toward particle accelerator machine state embeddings as a modality for large language models

Understanding and diagnosing the state of a particle accelerator requires navigating high-dimensional control system data, often involving hundreds of interdependent parameters. We propose a novel multimodal embedding framework that jointly learns representations of machine states from both numerical control system readouts and natural language descriptions. This enables the translation of complex machine conditions into human-readable summaries while maintaining fidelity to the underlying physical system. The obtained embeddings are subsequently adapted to an open-weights large language model via cross-attention conditioning. We demonstrate a first implementation trained on European XFEL machine state data. This work covers the embedding model architecture, training methodology, and presents initial examples demonstrating the model's capabilities in action. Due to the general concept of machine state, the model can be easily adapted to other facilities and control system environments.

Accelerator Physics↗

DOE OSTI2024

Evaluating the Use of Foundational Chemical Language Models in Multimodal Graph Fusion

Rapid and accurate prediction of the physicochemical properties of molecules given their structures remains a key challenge in cheminformatics. Machine learning approaches offer high-throughput options, but the optimality of inductive biases and data representations are up for debate. For example, BERT-based masked language models (MLMs) can be trained in a self-supervised way on hundreds of millions to billions of readily available SMILES strings. Another option is graph neural networks (GNNs), which can operate directly on molecular structures. Yet, generating accurate molecular geometry is computationally expensive, leading to a relative scarcity in data compared to SMILES strings. It is attractive to combine these two paradigms by pre-training an LM on a large corpus of SMILES strings and embedding these representation into a geometric graph neural network. Despite the promise of such an approach, and contrary to previous studies, we find mixed results with the combination of the LMs and GNNs on several molecule datasets. In particular, we found evidence for improvement on the FreeSolv and QM7 benchmarks, but degraded performance on the ESOL, LIPO and QM9 datasets compared to a GNN baseline.

Francel, Collin [University of Alabama]↗

DOE OSTI2025

Comparative Performance Evaluation of Large Language Models for Extracting Molecular Interactions and Pathway Knowledge

Understanding the interactions and regulatory relationships among biomolecules is essential for deciphering complex biological systems and elucidating the mechanisms behind diverse biological functions. Traditionally, the collection of such molecular interaction data has relied on expert curation, a process that is both time-consuming and labor-intensive. To address these limitations, this study explores the use of large language models (LLMs) to automate the genome-scale extraction of molecular interaction knowledge. Here, we evaluate the performance of various LLMs on key biological tasks, including the identification of protein-protein interactions, detection of genes associated with pathways influenced by low-dose radiation, and inference of gene regulatory relationships. Our findings demonstrate that larger LLMs tend to perform better, particularly in extracting intricate gene and protein interactions. Despite their strengths, these models face challenges in recognizing functionally diverse gene groups and highly correlated regulatory relationships. Through a comprehensive analysis using established molecular interaction and pathway databases, we show that LLMs possess the potential to identify relevant biomolecules and predict their interactions, offering valuable insights and marking a significant step toward AI-driven biological knowledge discovery.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

NASA NTRS2018

Automatic Speech Recognition for Launch Control Center Communication Using Recurrent Neural Networks with Data Augmentation and Custom Language Model

Transcribing voice communications in NASA’s launch control center is important for information utilization. However, automatic speech recognition in this environment is particularly challenging due to the lack of training data, unfamiliar words in acronyms, multiple different speakers and accents, and conversational characteristics of speaking. We used bidirectional deep recurrent neural networks to train and test speech recognition performance. We showed that data augmentation and custom language models can improve speech recognition accuracy. Transcribing communications from the launch control center will help the machine analyze information and accelerate knowledge generation.

Chow, Edward↗

DOE OSTI2025

CHEMREASONER: Heuristic Search over a Large Language Model’s Knowledge Space using Quantum-Chemical Feedback

The discovery of new catalysts is essential for the design of new and more efficient chemical processes in order to transition to a sustainable future. We introduce an AI-guided computational screening framework unifying linguistic reasoning with quantum-chemistry based feedback from 3D atomistic representations. Our approach formulates catalyst discovery as an uncertain environment where an agent actively searches for highly effective catalysts via the iterative combination of large language model (LLM)-derived hypotheses and atomistic graph neural network (GNN)-derived feedback. Identified catalysts in intermediate search steps undergo structural evaluation based on spatial orientation, reaction pathways, and stability. Scoring functions based on adsorption energies and barriers steer the exploration in the LLM's knowledge space toward energetically favorable, high-efficiency catalysts. We introduce planning methods that automatically guide the exploration without human input, providing competitive performance against expert-enumerated chemical descriptor-based implementations. By integrating language-guided reasoning with computational chemistry feedback, our work pioneers AI-accelerated, trustworthy catalyst discovery.

artificial intelligence↗

DOE OSTI2026

Large Language Model for Validation, Optical Calibration, and Learning (VOCAL) Distributed Temperature Sensing Interface

Distributed temperature sensing (DTS) using fiber optic sensors (FOS) offers a promising method for temperature measurements in advanced reactors, such as sodium fast reactors and molten salt cooled reactors. To support the calibration and validation of DTS measurements, Argonne National Laboratory developed the Validation, Optical Calibration, and Learning (VOCAL) software package. This report describes the integration of a local large language model (LLM) with a retrieval-augmented generation (RAG) system into the VOCAL interface to serve as an interactive user assistant. The LLM framework enhances the VOCAL platform’s accessibility to users by explaining interface components, clarifying inputs and outputs, and answering user queries dynamically in real-time. The accuracy of the LLM assistant performance was evaluated with 20 queries regarding the interface and its parameters using experimental data from the Thermal Hydraulic Experimental Test Article (THETA) facility. Results demonstrate that the LLM achieved a 95% accuracy rate, with a BERTScore of 0.8816 and SBERT value of 0.7417. Furthermore, validation of the RAG system within the LLM framework showed optimal accuracy with k-values between 1 and 2 using the k-refinement convergence test. The prompt perturbation analysis demonstrated good initial consistency for the RAG system, exhibiting the highest accuracy under punctuation variations and the greatest sensitivity under query reordering. Notably, the model’s errors were limited to data retrieval failures rather than factual hallucinations, reinforcing its baseline reliability. The integration of LLM provides a highly accurate, userfriendly enhancement to the VOCAL platform without disrupting its core computational capabilities for FOS calibration and validation.

Hong, Evan↗