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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Combination of deep neural network with attention mechanism enhances the explainability of protein contact prediction

Abstract Deep learning has emerged as a revolutionary technology for protein residue‐residue contact prediction since the 2012 CASP10 competition. Considerable advancements in the predictive power of the deep learning‐based contact predictions have been achieved since then. However, little effort has been put into interpreting the black‐box deep learning methods. Algorithms that can interpret the relationship between predicted contact maps and the internal mechanism of the deep learning architectures are needed to explore the essential components of contact inference and improve their explainability. In this study, we present an attention‐based convolutional neural network for protein contact prediction, which consists of two attention mechanism‐based modules: sequence attention and regional attention. Our benchmark results on the CASP13 free‐modeling targets demonstrate that the two attention modules added on top of existing typical deep learning models exhibit a complementary effect that contributes to prediction improvements. More importantly, the inclusion of the attention mechanism provides interpretable patterns that contain useful insights into the key fold‐determining residues in proteins. We expect the attention‐based model can provide a reliable and practically interpretable technique that helps break the current bottlenecks in explaining deep neural networks for contact prediction. The source code of our method is available at https://github.com/jianlin-cheng/InterpretContactMap .

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Integrating multi-modal remote sensing, deep learning, and attention mechanisms for yield prediction in plant breeding experiments

In both plant breeding and crop management, interpretability plays a crucial role in instilling trust in AI-driven approaches and enabling the provision of actionable insights. The primary objective of this research is to explore and evaluate the potential contributions of deep learning network architectures that employ stacked LSTM for end-of-season maize grain yield prediction. A secondary aim is to expand the capabilities of these networks by adapting them to better accommodate and leverage the multi-modality properties of remote sensing data. In this study, a multi-modal deep learning architecture that assimilates inputs from heterogeneous data streams, including high-resolution hyperspectral imagery, LiDAR point clouds, and environmental data, is proposed to forecast maize crop yields. The architecture includes attention mechanisms that assign varying levels of importance to different modalities and temporal features that, reflect the dynamics of plant growth and environmental interactions. The interpretability of the attention weights is investigated in multi-modal networks that seek to both improve predictions and attribute crop yield outcomes to genetic and environmental variables. This approach also contributes to increased interpretability of the model's predictions. The temporal attention weight distributions highlighted relevant factors and critical growth stages that contribute to the predictions. The results of this study affirm that the attention weights are consistent with recognized biological growth stages, thereby substantiating the network's capability to learn biologically interpretable features. Accuracies of the model's predictions of yield ranged from 0.82-0.93 R 2 ref in this genetics-focused study, further highlighting the potential of attention-based models. Further, this research facilitates understanding of how multi-modality remote sensing aligns with the physiological stages of maize. The proposed architecture shows promise in improving predictions and offering interpretable insights into the factors affecting maize crop yields, while demonstrating the impact of data collection by different modalities through the growing season. By identifying relevant factors and critical growth stages, the model's attention weights provide valuable information that can be used in both plant breeding and crop management. The consistency of attention weights with biological growth stages reinforces the potential of deep learning networks in agricultural applications, particularly in leveraging remote sensing data for yield prediction. To the best of our knowledge, this is the first study that investigates the use of hyperspectral and LiDAR UAV time series data for explaining/interpreting plant growth stages within deep learning networks and forecasting plot-level maize grain yield using late fusion modalities with attention mechanisms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Extensive Attention Mechanisms in Graph Neural Networks for Materials Discovery

We present our research where attention mechanism is extensively applied to various aspects of graph neural net- works for predicting materials properties. As a result, surrogate models can not only replace costly simulations for materials screening but also formulate hypotheses and insights to guide further design exploration. We predict formation energy of the Materials Project and gas adsorption of crystalline adsorbents, and demonstrate the superior performance of our graph neural networks. Moreover, attention reveals important substructures that the machine learning models deem important for a material to achieve desired target properties. Our model is based solely on standard structural input files containing atomistic descriptions of the adsorbent material candidates. We construct novel methodological extensions to match the prediction accuracy of state-of-the-art models some of which were built with hundreds of features at much higher computational cost. We show that sophisticated neural networks can obviate the need for elaborate feature engineering. Our approach can be more broadly applied to optimize gas capture processes at industrial scale.

Cong, Guojing↗
DOE OSTI2020

Novel Fault Location Method for Power Systems Based on Attention Mechanism and Double Structure GRU Neural Network

Fault location is one of the most essential techniques to maintain the stable operation of power systems. A fast and accurate fault location allows operators to restore power grids faster and avoid economic losses. Conventional methods rely on expert knowledge to extract the necessary features (e.g. DWT, DFT). For large systems, more coupling effects of transmission lines require more complex feature engineering, and incomplete features can easily introduce large errors. To overcome this, a deep learning approach without manual feature extraction is introduced to the fault location model under big data application. Towards this end, in the proposed method, the attention mechanism, the Bi-GRU and a dual structure network are applied to analyze the current data from different perspectives. Complete information for the fault features is extracted for the fault location. Based on a time series model and benefit from the ability to internally acquire the information architecture of faulty line, the established model is adaptive to the power grids with very complex topologies. Simulation results indicate that the proposed double-structure model reduces the maximum error and is less affected by noise. In comparison with different structures and different models, the proposed method shows better performance in IEEE 39-bus system.

42 ENGINEERING↗
DOE OSTI2024

Learning model combining convolutional deep neural network with a self-attention mechanism for AC optimal power flow

Alternating current optimal power flow (OPF) analysis is critical for efficient and reliable operation of power systems. For large systems or repetitive computations, the traditional methods such as the direct and gradient methods, or non-traditional methods, such as the genetic algorithm and simulating annealing, are time-consuming and unsuitable for real-time computing. The work in this paper proposes a novel framework to obtain the optimal solution of power flow in real-time using a combination of convolutional neural networks and a self-attention mechanism. All parameters of the power networks are rearranged in an image-like shape of a multi-channel image where each channel is a two-dimensional matrix. The proposed approach is adaptive with every input size of power systems as well as frequent variations of network topologies without intervention to the framework core. The encompassment of all power system contexts in which all parameters of internal elements, generation costs, and topology information are included, contributes to the higher accuracy of inference compared to other current machine-learning-based OPF-solving methods. Besides, the proposed framework established on ubiquitous platforms is effortlessly integrated into current infrastructures of power systems, and the great efficiency along with the computation speed may serve as a critical point for practical implications, such as enabling faster decision-making during real-time operations, predicting system contingencies, and remedial actions based on an offline pre-trained model. Furthermore, this supervised learning process is applied to the dataset of four case studies of meshed power systems: the IEEE 5-bus system (IEEE-5), the IEEE 30-bus system (IEEE-30), the IEEE 39-bus system (IEEE-39), and the IEEE 57-bus system (IEEE-57) to prove the efficacy of the proposed method.

42 ENGINEERING↗
DOE OSTI2025

Graph-Based Attention Mechanisms for Solving the AC Optimal Power Flow Problem in Electrical Power Networks

With the increasing complexity and data availability in modern power systems, learning-based approaches to AC Optimal Power Flow (AC OPF) have garnered significant attention. In particular, the structure of smart grids lends itself naturally to graph-based representations, where Graph Neural Networks (GNNs) can capture spatial and relational dependencies. This paper investigates attention-based GNN architectures tailored to heterogeneous graph representations of electric grids. We evaluate two major paradigms: relational attention, which distinguishes between edge types during message passing, and meta-path attention, which captures high-level semantics through multi-hop, typed paths. Using a large corpus of public AC OPF scenarios, we benchmark representative models of each type of attention. Our results demonstrate the benefits of heterogeneous attention-based models in accurately capturing grid dynamics; heterogeneous attention models achieve superior performance in both standard and perturbed settings. The findings highlight the importance of semantic-aware architectures for improving prediction robustness and interpretability in power system applications.

Trigui, Ali [Qubit Engineering Inc.]↗
DOE OSTI2025

Enhancing Unknown Waveform Detection by Learning Intra and Inter-domain Dependencies with Advanced Attention Fusion Mechanisms

Detection of unknown waveforms in mission-critical communications is a crucial area of interest for the Department of Energy (DoE). Traditional methods and recent deep learning-based approaches often assume that the training set includes all possible classes, which is impractical for detecting new waveforms. This limitation gives rise to the problem of open-set recognition (OSR), which involves correctly identifying known classes while detecting and rejecting unknown or unseen classes. To address this limitation, we propose a novel dual-domain complex-valued neural architecture that jointly processes time-domain and frequency-domain signal representations using transformer mechanisms. A transformer model is a deep learning architecture that uses self-attention mechanisms to process and learn relationships in sequential data. Our model employs a cosine similarity loss to extract domain-specific features and incorporates a transformer architecture in the latent space to weigh the importance of different features from the time and frequency domains. The transformer layer includes stacked self-attention and cross-attention modules to learn intra-domain and inter-domain dependencies, creating a more holistic signal representation. An attention-based fusion module intelligently combines the time and frequency-domain features using multi-head attention, enabling the network to learn the optimal feature for each domain in each input signal. Quantitative results demonstrate the impact of these architectural choices on overall performance, showing significant improvement after incorporating self and cross-attention modules and using complex attention fusion over simple weighted fusion. Our ongoing work will focus on addressing the limitations of threshold-based OSR methods by developing a novel generative framework that integrates a conditional diffusion probabilistic model (DPM). DPM is a generative framework that learns to synthesize complex data by reversing a gradual noising process using a neural network trained to denoise step-by-step. Our goal is to leverage the inherent strengths of DPMs for identifying unknown signals more robustly. One primary advantage of using a DPM is its ability to provide a more reliable anomaly score based on the model's reconstruction error, rather than relying solely on classifier confidence. Additionally, the iterative denoising process of DPMs makes this approach naturally resilient to low Signal-to-Noise Ratio (SNR) conditions, where traditional methods often fail. By implementing this generative framework, we aim to enhance the model's capability to accurately detect unknown waveforms and maintain performance in challenging environments.

99 - GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Deformable phrase level attention: A flexible approach for improving AI based medical coding

Objective: Improving the AI-driven automated medical encoding of clinical text plays a vital role in gathering information on the occurrence of diseases to improve population-level health. This work presents a novel attention mechanism designed to enhance text classification models and ensure appropriate classification of medical concepts in unstructured electronic health records. Materials and Methods: We developed a deformable, phrase-level attention mechanism to identify important lexical word-level and contextual phrase-level information from clinical text documents. We evaluated conventional and transformer-based deep learning models that we extended with our attention mechanism on the extraction of critical cancer information (e.g., site, subsite, laterality, histology, behavior) from 629,908 electronic pathology reports and on the automated medical encoding of 52,722 hospital discharge summaries. Results: Transformer-based models with the deformable, phrase-level attention mechanism achieved the best performance on the extraction of critical cancer information from pathology reports. Conventional- and transformer-based models show similar or better performance than their baseline counterparts on the automated medical encoding of clinical documents. Discussion: The addition of phrase-level information allowed models extended with our proposed method to outperform standard word-level attention. Our method showed favorable properties for the real-world application in terms of model robustness and phenotyping. These results indicate that our method is promising for automated data harmonization for common data models. Conclusion: This work proposes a novel deformable, phrase-level attention mechanism that enhances text classification models in the extraction of medical concepts from clinical text documents. We demonstrate strong performances on two clinical text datasets and showcase real-world deployability of our method.

Automated medical encoding↗
DOE OSTI2021

DeepGRN: prediction of transcription factor binding site across cell-types using attention-based deep neural networks

Abstract Background Due to the complexity of the biological systems, the prediction of the potential DNA binding sites for transcription factors remains a difficult problem in computational biology. Genomic DNA sequences and experimental results from parallel sequencing provide available information about the affinity and accessibility of genome and are commonly used features in binding sites prediction. The attention mechanism in deep learning has shown its capability to learn long-range dependencies from sequential data, such as sentences and voices. Until now, no study has applied this approach in binding site inference from massively parallel sequencing data. The successful applications of attention mechanism in similar input contexts motivate us to build and test new methods that can accurately determine the binding sites of transcription factors. Results In this study, we propose a novel tool (named DeepGRN) for transcription factors binding site prediction based on the combination of two components: single attention module and pairwise attention module. The performance of our methods is evaluated on the ENCODE-DREAM in vivo Transcription Factor Binding Site Prediction Challenge datasets. The results show that DeepGRN achieves higher unified scores in 6 of 13 targets than any of the top four methods in the DREAM challenge. We also demonstrate that the attention weights learned by the model are correlated with potential informative inputs, such as DNase-Seq coverage and motifs, which provide possible explanations for the predictive improvements in DeepGRN. Conclusions DeepGRN can automatically and effectively predict transcription factor binding sites from DNA sequences and DNase-Seq coverage. Furthermore, the visualization techniques we developed for the attention modules help to interpret how critical patterns from different types of input features are recognized by our model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Reconstruction of unstable heavy particles using deep symmetry-preserving attention networks

Abstract Reconstructing unstable heavy particles requires sophisticated techniques to sift through the large number of possible permutations for assignment of detector objects to the underlying partons. An approach based on a generalized attention mechanism, symmetry preserving attention networks (SPA-NET), has been previously applied to top quark pair decays at the Large Hadron Collider which produce only hadronic jets. Here we extend the SPA-NET architecture to consider multiple input object types, such as leptons, as well as global event features, such as the missing transverse momentum. In addition, we provide regression and classification outputs to supplement the parton assignment. We explore the performance of the extended capability of SPA-NET in the context of semi-leptonic decays of top quark pairs as well as top quark pairs produced in association with a Higgs boson. We find significant improvements in the power of three representative studies: a search for$$t\bar{t}H$$ t t ¯ H , a measurement of the top quark mass, and a search for a heavy$${Z}^{{\prime} }$$ Z ′ decaying to top quark pairs. We present ablation studies to provide insight on what the network has learned in each case.

Physics↗
DOE OSTI2024

STFM: Accurate Spatio-Temporal Fusion Model for Weather Forecasting

Meteorological prediction is crucial for various sectors, including agriculture, navigation, daily life, disaster prevention, and scientific research. However, traditional numerical weather prediction (NWP) models are constrained by their high computational resource requirements, while the accuracy of deep learning models remains suboptimal. In response to these challenges, we propose a novel deep learning-based model, the Spatiotemporal Fusion Model (STFM), designed to enhance the accuracy of meteorological predictions. Our model leverages Fifth-Generation ECMWF Reanalysis (ERA5) data and introduces two key components: a spatiotemporal encoder module and a spatiotemporal fusion module. The spatiotemporal encoder integrates the strengths of convolutional neural networks (CNNs) and recurrent neural networks (RNNs), effectively capturing both spatial and temporal dependencies. Meanwhile, the spatiotemporal fusion module employs a dual attention mechanism, decomposing spatial attention into global static attention and channel dynamic attention. This approach ensures comprehensive extraction of spatial features from meteorological data. The combination of these modules significantly improves prediction performance. Experimental results demonstrate that STFM excels in extracting spatiotemporal features from reanalysis data, yielding predictions that closely align with observed values. In comparative studies, STFM outperformed other models, achieving a 7% improvement in ground and high-altitude temperature predictions, a 5% enhancement in the prediction of the u/v components of 10 m wind speed, and an increase in the accuracy of potential height and relative humidity predictions by 3% and 1%, respectively. This enhanced performance highlights STFM’s potential to advance the accuracy and reliability of meteorological forecasting.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

CAMFeND: Credibility-Aware Multimodal Fake News Detection with Rotational Attention

In the evolving digital landscape, fake news is a significant challenge, influencing public perception and decision-making. Traditional detection approaches focus on single-modal data or simple multimodal fusion, often overlooking deeper interactions and news credibility. We propose a novel model addressing these limitations by introducing rotational attention and news domain information as a feature. Unlike static attention mechanisms, our rotational attention dynamically shifts query, key, and value roles across text and image inputs, enabling richer cross-modal interaction. Incorporating news domain information further enhances the model’s reliability by associating news posts with top domains extracted from Google search results, reducing false detections. This approach assesses both the content and the broader web context in which the news is discussed. Our model outperforms existing state-of-the-art methods by providing deeper, layered multimodal integration and domain information analysis, resulting in a more robust and adaptive fake news detection system.

Gupta, Nidhi↗
DOE OSTI2025

Towards Content Authenticity: Multimodal Fake News Detection and AI-Generated Text Identification

In today’s digital world, the spread of fake news and the rise of AI-generated text have become major threats to content authenticity and public trust. This thesis addresses both challenges through two complementary research directions: detecting fake news using multimodal features, and identifying AI-generated text using semantic and structural reasoning. The first part of the work focuses on fake news detection by introducing a novel model that combines text and image features through a unique rotational attention mechanism. Unlike traditional attention methods, this approach rotates the roles of query, key, and value across modalities to capture deeper interactions. Additionally, the model incorporates external domain information by linking news posts to top-ranked websites from Google search results, which helps assess the credibility of content based on its broader web context. This results in a more reliable and accurate fake news detection system that outperforms existing state-of-the-art methods. The second part presents SGG-ATD, a new framework for detecting AI-generated text. It uses masked language modeling to measure sentence coherence, followed by constructing a graph where keywords—both original and predicted—are connected based on semantic and contextual similarity. A Graph Convolutional Network (GCN) is then used to learn structural relationships within the text for final classification. Experimental results demonstrate that SGG-ATD achieves high F1-scores and consistently outperforms strong baselines. This method contributes to robust AI text detection, supporting accountability and resilience against AI-driven misinformation.

Gupta, Nidhi↗
DOE OSTI2026

When does global attention help: a unified empirical study on atomistic graph learning

Graph neural networks (GNNs) are widely used as surrogates for costly experiments and first-principles simulations to study the behavior of compounds at atomistic scale, and their architectural complexity is constantly increasing to enable the modeling of complex physics. While most recent GNNs combine more traditional message passing neural networks (MPNNs) layers to model short-range interactions with more advanced graph transformers (GTs) with global attention mechanisms to model long-range interactions, it is still unclear when global attention mechanisms provide real benefits over well-tuned MPNN layers due to inconsistent implementations, features, or hyperparameter tuning. We introduce the first unified, reproducible benchmarking framework–built on HydraGNN–that enables seamless switching among four controlled model classes: MPNN, MPNN with chemistry/topology encoders, GPS-style hybrids of MPNN with global attention, and fully fused localglobal models with encoders. Using seven diverse open-source datasets for benchmarking across regression and classification tasks, we systematically isolate the contributions of message passing, global attention, and encoder-based feature augmentation. Our study shows that encoder-augmented MPNNs form a robust baseline, while fused localglobal models yield the clearest benefits for properties governed by long-range interaction effects. We further quantify the accuracycompute trade-offs of attention, reporting its overhead in memory. Together, these results establish the first controlled evaluation of global attention in atomistic graph learning and provide a reproducible testbed for future model development.

Equivariant graph neural networks↗
DOE OSTI2022

Ultra-Short-Term Spatiotemporal Forecasting of Renewable Resources: An Attention Temporal Convolutional Network Based Approach

The rapid increase in the penetration of renewable energy resources characterized by high variability and uncertainty is bringing new challenges to the power system operation. To ensure the efficient and reliable operation of electric grid, an accurate and general short-term forecasting algorithm with interpretability is desired. Moreover, the extensive off-site information provided by the proliferation of new renewable plants stimulates the interests in the spatiotemporal forecasting. In this paper, an attention temporal convolutional network, which is built on stacked dilated causal convolutional networks and attention mechanisms, is proposed to perform the ultra-short-term spatiotemporal forecasting of renewable resources. Compared with the existing spatiotemporal forecasting methods, the presented model needs no domain knowledge and can be applied to different forecasting tasks such as solar generation and wind speed forecasting. Here, the attention mechanism improves the interpretability. The algorithm can be used to produce both point and probabilistic forecasts. Numerical results on the data sets from National Renewable Energy Laboratory show superior performance over five baselines, in terms of skill scores. Compared with the baselines, the average improvements of accuracy introduced by the proposed method for the point and probabilistic forecasting are 15.08% and 15.85%, respectively.

24 POWER TRANSMISSION AND DISTRIBUTION↗