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The WiDS Datathon 2025 requires participants to build a model to predict both an individual’s sex and their ADHD diagnosis using functional brain imaging data of children and adolescents and their socio-demographic, emotions, and parenting information. The task is to create a multi-outcome model to predict two target variables: 1) ADHD (1=yes or 0=no) and 2) female (1=yes or 0=no).
Chicago's Array of Things (AoT) project is aptly described as a technology experiment or a "smart city" prototype. The concept of such an extensible "instrument" arose within a larger translational research vision applying computer science and engineering research for the multidimensional benefit of people and communities in cities. The AoT project hypothesized that wireless intelligent sensor networks could enable both quantitative social science and urban monitoring while also stimulating youth interest in science and technology. Successful deployment of such sensor networks could provide open data from urban measurements not only in support of diverse research questions-in environmental dynamics, urban architecture, engineering, and social sciences-but also informing community groups and city planners. Further, the AoT project and its successor SAGE project are a computer science and engineering experiment, but its success is inextricably tied to community engagement and experiential education. Simply put, community acceptance is a prerequisite to installing and testing the instrument.
Abstract Stochastic network modeling is often limited by high computational costs to generate a large number of networks enough for meaningful statistical evaluation. In this study, Deep Convolutional Generative Adversarial Networks (DCGANs) were applied to quickly reproduce drainage networks from the already generated network samples without repetitive long modeling of the stochastic network model, Gibb’s model. In particular, we developed a novel connectivity-informed method that converts the drainage network images to the directional information of flow on each node of the drainage network, and then transforms it into multiple binary layers where the connectivity constraints between nodes in the drainage network are stored. DCGANs trained with three different types of training samples were compared; (1) original drainage network images, (2) their corresponding directional information only, and (3) the connectivity-informed directional information. A comparison of generated images demonstrated that the novel connectivity-informed method outperformed the other two methods by training DCGANs more effectively and better reproducing accurate drainage networks due to its compact representation of the network complexity and connectivity. This work highlights that DCGANs can be applicable for high contrast images common in earth and material sciences where the network, fractures, and other high contrast features are important.
We posit that AI methods can be leveraged to significantly enhance the predictive skill of forward Earth system modeling (ESM) activities. A hybrid framework incorporating traditional ESM modeling, inference methods, and AI techniques could make better use of both measured and computed information as well as computational resources by targeting inference tasks at program priorities, such as the predictability of precipitation extremes. This runtime pathway to closing the simulation/analysis-data/model improvement loop will streamline the traditional offline pathway to model improvement, which is based on domain science expertise, while suggesting guidance for further observations and measurements.
Sandia National Laboratories currently has 27 COVID-related Laboratory Directed Research & Development (LDRD) projects focused on helping the nation during the pandemic. These LDRD projects cross many disciplines including bioscience, computing & information sciences, engineering science, materials science, nanodevices & microsystems, and radiation effects & high energy density science.
Hot spots are spatial regions of intense energy localization that govern initiation of secondary high explosives. Studies that characterize or compare simulated hot spots are frequently either qualitatively descriptive or resort to quantitative distribution functions that neglect stochastic variations and spatial correlations—effects that are also neglected in common comparison tests like the Kolmogorov–Smirnov test. To this end, we develop an image distinguishability analysis (IDA) test based on principal component (PC) analysis that makes pixel-by-pixel comparisons between small, for example, O(<10), image data sets. The IDA test makes comparisons through a generalized distance metric in the PC space and a test statistic that is derived to calculate mathematical equation-values. Here, we derive a statistical distribution and criticality criterion to determine whether images are distinguishable from established baselines. We apply the IDA test on images generated from molecular dynamics simulations of hot spots from pore collapse in TATB to assess scale invariance in the complex patterns of hot spots that form in a representative high explosive crystal. The IDA test shows that TATB hot spot spatial temperature fields and their derived temperature histograms exhibit scale-invariant features over specific intervals of shock orientation, strength, and initial pore diameter. However, the IDA test also shows that qualitatively different conclusions regarding invariance can be reached depending on whether the hot spot is treated as a spatially correlated field as opposed to a distribution function that lacks spatial information.
Climate and earth system models have limited skill in predicting water cycle and associated extremes such as intense rain- and wind-producing storms and resulting hazards across all timescales. Water cycle predictions are inherently limited by the predictability of the chaotic system, but large potential for improving predictions remains untapped due to limited use of data-model integration to improve predictive modeling. This white paper proposes a hybrid data-physics paradigm based on physics-informed neural networks (PINNs) to improve the Energy Exascale Earth System Model (E3SM). In particular, we aim to predict and quantify uncertainties of water cycle processes and low probability high impact events.
Marine renewable energy (MRE) is an emerging source of power for marine applications, marine devices, and coastal communities. This energy source relies on industrial control systems and IT to support operations and maintenance activities, which create a pathway for an adversary to gain unauthorized access to systems and data and disrupt operations. Incorporating cybersecurity risk prevention measures and mitigation capabilities from inception, development, operation, to decommissioning of the MRE system and components is paramount to the protection of energy generation and the security of network architecture and infrastructure. To improve the resilience of MRE systems as a predictable, affordable, and reliable source of energy, cybersecurity guidance was developed to enable operators to assess cybersecurity risks and implement security measures commensurate with the risk. This publication is the second of a two-part series, with Part 1 addressing a framework to determine cybersecurity risk by assessing the vulnerability of an MRE system to potential cyber threats and the consequences a cyberattack would have on the end user. This Part 2 publication describes an approach to select appropriate cybersecurity best practices commensurate with the MRE system's cybersecurity risk. The guidance includes 86 cybersecurity best practices, which are associated with 36 cybersecurity domains and grouped into nine categories. The best practices follow the core functions of the National Institute of Science and Technology Cybersecurity Framework (e.g., identify, detect, protect, respond, and and recover) and insights from both maritime and energy industry guidance documents to identify security measures effective in protecting information and operational technology assets prevalent in MRE systems.
Advanced Metering Infrastructure forms a communication network for the collection of power data from smart meters in Smart Grid. As the communication between smart meters could be secured utilizing public-key cryptography, however, public-key cryptography still has certain challenges in terms of certificate revocation and management particularly related distribution and storage overhead of revoked certificates. To address this challenge, in this work, we propose a novel revocation management approach by utilizing cryptographic accumulators which reduces the space requirements for revocation information significantly and thus enables efficient distribution of such information to all smart meters. We implemented the proposed approach on both ns-3 network simulator and a testbed. We demonstrated its superior performance with respect to traditional methods for revocation management.
Artificial intelligence (AI) and machine learning (ML) methods have had significant impacts in science and technology in recent years. These methods for generating models from datasets or logic-based algorithms that emulate aspects of human performance can similarly accelerate the fields of nuclear applications, science, and technology toward the IAEA goals of contributing to peace, health, and prosperity. In order to accomplish advances with AI in general and ML in particular across these fields, IAEA can play a significant role by establishing, hosting and curating centralised resources, including databases, adhering to FAIR (findable, accessible, interoperable and reusable) principles and Open Science best practices, providing stewardship of data sharing, supporting training efforts and development of relevant workforces, as well as enabling connections among the scientific, technology, mathematics, AI and ethics communities. Many areas can benefit from the use of AI in the realm of nuclear applications. In human health, these areas include clinical research, epidemiology, nutrition, medical imaging, radiotherapy and education of health professionals. AI-based tools are also being used to facilitate different clinical tasks in imaging, computer-assisted diagnosis in mammography and lung cancer screening programmes, and dose prediction in nuclear medicine procedures. ML methods in particular may also increase the efficiency and accuracy of the analysis of computerised tomography and dual-energy absorptiometry scans for body composition and bone analysis. The application of AI methods to nuclear and related technologies in food and agriculture can lead to significant advances and improved efficiency in the optimisation of agricultural production, food product development, management of supply chains, food safety and food authenticity control. In the water and environmental sector, AI can help inform policies to mitigate the world’s water problems. The application of AI techniques to hydrology and environmental sciences is expected to improve patterns identification and enable model predictions under a changing climate.
In the search for a sustainable approach for software ecosystems that supports experimental and observational science (EOS) across Oak Ridge National Laboratory (ORNL), we conducted a survey to understand the current and future landscape of EOS software and data. This paper describes the survey design we used to identify significant areas of interest, gaps, and potential opportunities, followed by a discussion on the obtained responses. The survey formulates questions about project demographics, technical approach, and skills required for the present and the next five years. Here, the study was conducted among 38 ORNL participants between June and July of 2021 and followed the required guidelines for human subjects training. We plan to use the collected information to help guide a vision for sustainable, community-based, and reusable scientific software ecosystems that need to adapt effectively to: (i) the evolving landscape of heterogeneous hardware in the next generation of instruments and computing (e.g. edge, distributed, accelerators), and (ii) data management requirements for data-driven science using artificial intelligence.
The widespread application of genetically modified microorganisms (GMMs) across diverse sectors underscores the pressing need for robust strategies to mitigate the risks associated with their potential uncontrolled escape. This study merges computational modeling with CRISPR interference (CRISPRi) to refine GMM metabolic robustness. Utilizing ensemble modeling, we achieved high-throughput in silico screening for enzymatic targets susceptible to expression alterations. Translating these insights, we developed functional CRISPRi, boosting fitness control via multiplexed gene knockdown. Our method, enhanced by an insulator-improved gRNA structure and an off-switch circuit controlling a compact Cas12m, resulted in rationally engineered strains with escape frequencies below National Institutes of Health standards. The effectiveness of this approach was confirmed under various conditions, showcasing its ability for secure GMM management. This research underscores the resilience of microbial metabolism, strategically modifying key nodes to halt growth without provoking significant resistance, thereby enabling more reliable and precise GMM control. A record of this paper's transparent peer review process is included in the supplemental information.
One challenge of using compartmental SEIR models for public health planning is the difficulty in manually tuning parameters to capture behavior reflected in the real-world data. This team conducted initial, exploratory analysis of a novel technique to use physics-informed machine learning tools to rapidly develop data-driven models for physical systems. This machine learning approach may be used to perform data assimilation of compartment models which account for unknown interactions between geospatial domains (i.e. diffusion processes coupling across neighborhoods/counties/states/etc.). Results presented here are early, proof-of-concept ideas that demonstrate initial success in using a physically informed neural network (PINN) model to assimilate data in a compartmental epidemiology model. The results demonstrate initial success and warrant further research and development.
Reliable climate predictions are important for making robust decisions in response to the changing climate. This project aims to reduce mis-modeling uncertainties arising from the representation of the land-atmosphere coupling in the Energy Exascale Earth System Model (E3SM) by using a machine learning approach. This approach will use an encoder-decoder architecture to represent the information that is developed in the land model and given to the atmosphere model. The simulated data will be taken from the E3SM simulation. However, the incorporation of observed data into the simulated dataset reduces mis-modeling uncertainties.
Tristructural isotropic (TRISO) coated fuel particles are a nuclear fuel form under extensive study for use in advanced nuclear reactor concepts. TRISO fuels are subjected to high temperature neutron irradiations and then examined to assess their performance by determining fission product retention and studying morphological changes. Micro X-ray computed tomography is one method of nondestructively studying the effects of TRISO performance. This work addresses the need for image processing to remove X-ray tomographic reconstruction artifacts that prevent the study of TRISO features, as the TRISO particles’ high Z kernel can introduce metal artifacts that degrade the image quality in the surrounding low Z coating layers. These metal artifacts were reduced by imaging the TRISO particles with both high- and low-energy X-rays and applying a mask to the radiographs obtained with low-energy X-rays to digitally remove the dense fuel kernel region. These masked radiographs were then used to produce a tomographic reconstruction which was combined with the tomographic reconstruction of the high-energy data. This enabled the relatively-low-density TRISO buffer layer to be examined in more detail, providing information on irradiation induced dimensional changes of the coatings. This methodology, which helps see the full picture of a TRISO particle, is not limited to nuclear fuels but can be applied to systems that contain highly attenuating material surrounded by less dense materials.
Electric-field assisted sintering (EFAS) manufacturing techniques reduce energy usage requirements, fabricate near-net-shape parts, and produce bulk nanostructured materials through rapid heating and cooling rates achievable through Joule heating. Process parameters of pulsed DC voltage and constant pressure are applied through stainless steel rams and graphite tooling to the ceramic yttrium oxide powder to be sintered. Our high-fidelity modeling code application advances manufacturing for extreme environments by enabling process-informed design and improving microstructure consistency through multiphysics multiscale process-structure-property-performance correlation simulations.
Data science has primarily focused on big data, but for many physics, chemistry, and engineering applications, data are often small, correlated and, thus, low dimensional, and sourced from both computations and experiments with various levels of noise. Typical statistics and machine learning methods do not work for these cases. Expert knowledge is essential, but a systematic framework for incorporating it into physics-based models under uncertainty is lacking. Here, we develop a mathematical and computational framework for probabilistic artificial intelligence (AI)–based predictive modeling combining data, expert knowledge, multiscale models, and information theory through uncertainty quantification and probabilistic graphical models (PGMs). We apply PGMs to chemistry specifically and develop predictive guarantees for PGMs generally. Our proposed framework, combining AI and uncertainty quantification, provides explainable results leading to correctable and, eventually, trustworthy models. The proposed framework is demonstrated on a microkinetic model of the oxygen reduction reaction.
Quantum machine learning—and specifically Variational Quantum Algorithms (VQAs)—offers a powerful, flexible paradigm for programming near-term quantum computers, with applications in chemistry, metrology, materials science, data science, and mathematics. Here, one trains an ansatz, in the form of a parameterized quantum circuit, to accomplish a task of interest. However, challenges have recently emerged suggesting that deep ansatzes are difficult to train, due to flat training landscapes caused by randomness or by hardware noise. This motivates our work, where we present a variable structure approach to build ansatzes for VQAs. Our approach, called VAns (Variable Ansatz), applies a set of rules to both grow and (crucially) remove quantum gates in an informed manner during the optimization. Consequently, VAns is ideally suited to mitigate trainability and noise-related issues by keeping the ansatz shallow. We employ VAns in the variational quantum eigensolver for condensed matter and quantum chemistry applications, in the quantum autoencoder for data compression and in unitary compilation problems showing successful results in all cases.