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At least 811 records · Page 45

Arm and shoulder muscle segmentation in axial MRI with UNet deep learning model

Quantifying individual upper-limb muscle volumes from MRI provides key insight into muscle-specific strength, deficits, and adaptations. Manual delineation is the gold standard but time‑intensive, and the performance of current deep learning approaches, particularly for small or anatomically complex muscles, remains incompletely characterized. We evaluated a state‑of‑the‑art deep learning framework across the entire upper limb and analyzed factors governing segmentation performance, with attention to the forearm. Three previously published MRI datasets (1.5 T, 3D GRE T1‑weighted; total n = 39) spanning young, middle‑aged, and older adults were curated and quality‑checked, including expert manual segmentations for 31 muscles. Following multiclass mask reconstruction, we trained three 3D nnU‑Net multiclass models matched to the muscle subsets present across datasets, using five‑fold cross‑validation and a composite Dice Similarity Coefficient (DSC) + cross entropy loss. Segmentation accuracy was assessed with DSC. Performance varied across muscles (mean DSC = 0.806 ± 0.098), ranging from 0.920 (Deltoid) to 0.461 (Extensor pollicis brevis). In uncertainty‑weighted regressions, muscle volume was positively associated with DSC (R2 = 0.36, p < 0.001), whereas training segmentation count and muscle orientation showed negligible associations (R2 ≤ 0.06). A weighted mixed‑effects model identified volume as the strongest evaluated predictor, explaining 23.9% of variance in DSC; orientation and training count each contributed <1%, leaving 61.5% unexplained. These results indicate that deep learning–based segmentation can accurately quantify muscle volume for many upper‑limb muscles but remains constrained for small, low‑contrast forearm muscles.

Gillespie, Samuel↗

BIPSPI+: Mining Type-Specific Datasets of Protein Complexes to Improve Protein Binding Site Prediction

Computational approaches for predicting protein-protein interfaces are extremely useful for understanding and modelling the quaternary structure of protein assemblies. In particular, partner-specific binding site prediction methods allow delineating the specific residues that compose the interface of protein complexes. In recent years, new machine learning and other algorithmic approaches have been proposed to solve this problem. However, little effort has been made in finding better training datasets to improve the performance of these methods. With the aim of vindicating the importance of the training set compilation procedure, in this work we present BIPSPI+, a new version of our original server trained on carefully curated datasets that outperforms our original predictor. We show how prediction performance can be improved by selecting specific datasets that better describe particular types of protein interactions and interfaces (e.g. homo/hetero). In addition, our upgraded web server offers a new set of functionalities such as the sequence-structure prediction mode, hetero- or homo-complex specialization and the guided docking tool that allows to compute 3D quaternary structure poses using the predicted interfaces. BIPSPI+ is freely available at https://bipspi.cnb.csic.es.

59 BASIC BIOLOGICAL SCIENCES↗

PDBx/mmCIF Ecosystem: Foundational Semantic Tools for Structural Biology

PDBx/mmCIF, Protein Data Bank Exchange (PDBx) macromolecular Crystallographic Information Framework (mmCIF), has become the data standard for structural biology. With its early roots in the domain of small-molecule crystallography, PDBx/mmCIF provides an extensible data representation that is used for deposition, archiving, remediation, and public dissemination of experimentally determined three-dimensional (3D) structures of biological macromolecules by the Worldwide Protein Data Bank (wwPDB, wwpdb.org). Extensions of PDBx/mmCIF are similarly used for computed structure models by ModelArchive (modelarchive.org), integrative/hybrid structures by PDB-Dev (pdb-dev.wwpdb.org), small angle scattering data by Small Angle Scattering Biological Data Bank SASBDB (sasbdb.org), and for models computed generated with the AlphaFold 2.0 deep learning software suite (alphafold.ebi.ac.uk). Community-driven development of PDBx/mmCIF spans three decades, involving contributions from researchers, software and methods developers in structural sciences, data repository providers, scientific publishers, and professional societies. Having a semantically rich and extensible data framework for representing a wide range of structural biology experimental and computational results, combined with expertly curated 3D biostructure data sets in public repositories, accelerates the pace of scientific discovery. Herein, we describe the architecture of the PDBx/mmCIF data standard, tools used to maintain representations of the data standard, governance, and processes by which data content standards are extended, plus community tools/software libraries available for processing and checking the integrity of PDBx/mmCIF data. Use cases exemplify how the members of the Worldwide Protein Data Bank have used PDBx/mmCIF as the foundation for its pipeline for delivering Findable, Accessible, Interoperable, and Reusable (FAIR) data to many millions of users worldwide.

59 BASIC BIOLOGICAL SCIENCES↗

Physics-aware adaptive checkpointing with shadow systems for nonlinear PDE simulations

Large-scale simulations of nonlinear partial differential equations (PDEs) that exhibit strongly transient behavior and pattern-forming dynamics produce enormous amounts of data, which, even with modern storage systems, cannot be stored for later curation. Current I/O strategies either write dense time series of snapshots, which is often prohibitive in I/O and storage, or store a few checkpoints that enable restart but incur expensive recomputation cost and provide no control over post-restart error growth, especially when lossy compression is used. Moreover, most, if not all, existing strategies take no account of the actual physical state of the system. Here, we present a simple physics-aware I/O framework in which a low-cost shadow system adaptively triggers lossy checkpoints when the shadow system deviates from the fine-scale simulation. The shadow system can be a coarsened replica of the fine-scale simulation that evolves concurrently. This means that checkpoints are taken based on the physical state of the system: fewer checkpoints are triggered when the system is quiescent while more are taken when the system undergoes a rapid change. This type of behavior is observed in many systems such as Brusselator and FitzHugh–Nagumo. We illustrate that our framework maintains stable restarts, keeps fine-scale restart errors bounded by shadow errors, and reconstructs the time history with significantly lower error and storage than interpolating fixed-interval snapshots, with low-cost shadow replay and modest online synchronization overhead.

Gong, Qian [ORNL] (ORCID:0000000235704142)↗

Coplanar intensity-modulated radiotherapy class solution for patients with prostate cancer with bilateral hip prostheses with and without nodal involvement

Dose distributions for prostate radiotherapy are difficult to predict in patients with bilateral hip prostheses in situ, due to image distortions and difficulty in dose calculation. The feasibility of delivering curative doses to prostate using intensity-modulated radiotherapy (IMRT) in patients with bilateral hip prostheses was evaluated. Planning target volumes for prostate only (PTV1) and pelvic nodes (PTV2) were generated from data on 5 patients. PTV1 and PTV2 dose prescriptions were 70 Gy and 60 Gy, respectively, in 35 fractions, and an additional nodal boost of 65 Gy was added for 1 plan. Rectum, bladder, and bowel were also delineated. Beam angles and segments were chosen to best avoid entering through the prostheses. Dose-volume data were assessed with respect to clinical objectives. The plans achieved the required prescription doses to the PTVs. Five-field IMRT plans were adequate for patients with relatively small prostheses (head volumes<60 cm{sup 3}) but 7-field plans were required for patients with larger prostheses. Bowel and bladder doses were clinically acceptable for all patients. Rectal doses were deemed clinically acceptable, although the V{sub 50} {sub Gy} objective was not met for 4/5 patients. We describe an IMRT solution for patients with bilateral hip prostheses of varying size and shape, requiring either localized or whole pelvic radiotherapy for prostate cancer.

61 RADIATION PROTECTION AND DOSIMETRY↗

Effect of Acuros XB algorithm on monitor units for stereotactic body radiotherapy planning of lung cancer

Stereotactic body radiotherapy (SBRT) is a curative regimen that uses hypofractionated radiation-absorbed dose to achieve a high degree of local control in early stage non–small cell lung cancer (NSCLC). In the presence of heterogeneities, the dose calculation for the lungs becomes challenging. We have evaluated the dosimetric effect of the recently introduced advanced dose-calculation algorithm, Acuros XB (AXB), for SBRT of NSCLC. A total of 97 patients with early-stage lung cancer who underwent SBRT at our cancer center during last 4 years were included. Initial clinical plans were created in Aria Eclipse version 8.9 or prior, using 6 to 10 fields with 6-MV beams, and dose was calculated using the anisotropic analytic algorithm (AAA) as implemented in Eclipse treatment planning system. The clinical plans were recalculated in Aria Eclipse 11.0.21 using both AAA and AXB algorithms. Both sets of plans were normalized to the same prescription point at the center of mass of the target. A secondary monitor unit (MU) calculation was performed using commercial program RadCalc for all of the fields. For the planning target volumes ranging from 19 to 375 cm{sup 3}, a comparison of MUs was performed for both set of algorithms on field and plan basis. In total, variation of MUs for 677 treatment fields was investigated in terms of equivalent depth and the equivalent square of the field. Overall, MUs required by AXB to deliver the prescribed dose are on an average 2% higher than AAA. Using a 2-tailed paired t-test, the MUs from the 2 algorithms were found to be significantly different (p < 0.001). The secondary independent MU calculator RadCalc underestimates the required MUs (on an average by 4% to 5%) in the lung relative to either of the 2 dose algorithms.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Importance of deformable image registration and biological dose summation in planning of radiotherapy retreatments

The purpose of this study is to evaluate the effect of nonrigid and fractionation-corrected dose summation on total doses in radiotherapy and to demonstrate the benefits of such dose summation on clinical decision-making for planning of retreatments. Dose summation of organs at risk (OARs) was investigated for 3 clinical cases with need of retreatment to the same site: head and neck, brain, and mediastinum. Three different summation methods over old and new radiotherapy treatment plans are presented and compared: (1) rigid raw sum with rigid registration of the planning images and direct dose summing; (2) deformable raw sum with deformable image registration and direct dose summing; and (3) deformable biological sum with deformable registration and takes into account the dose per fraction in biological manner in certain critical organs. In 2 cases, a user-defined dose downscaling is applied to take into account the time between the treatments and the healing from the radiation-induced effects. Of the 3 summation methods presented, the deformable biological sum was considered to offer the most biologically plausible account of the treatment. There were remarkable differences between near-maximum doses (D0.1cc) and dose-volume histogram (DVH) curves for OARs between different summation methods. The differences between deformable raw sum and rigid raw sum D0.1cc doses are in the range from −8 Gy to 2 Gy. Similarly, the deviation was from −14 Gy to 5 Gy for the deformable biological sum compared with the rigid raw sum. These differences come from incorrect summation of doses in the rigid raw sum case, and from the dose per fraction effect in biological summation. We conclude that computing the 3-dimensional deformable biological summation could be a valuable tool for treating patients with complex retreatments. It has the potential to assist the oncologist in refining plans for maximally curative doses while respecting appropriate tissue tolerances.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Spectroscopic features of dissolved iodine in pristine and gamma-irradiated nitric acid solutions

While iodine speciation is important for a wide range of nuclear activities, understanding the mechanisms of the transformations of iodine between chemical forms and the sensitivity of these transitions to solution conditions and exposure to radiation remains an active area of research. This work curates spectroscopic data from several experimental techniques and establishes their sensitivity and limitations in detecting changes in iodine speciation in both neutral and acidic regimes. The techniques include Raman spectroscopy, Fourier Transform Infrared (FTIR) spectroscopy, 127 I NMR spectroscopy, and ultraviolet-visible (UV-Vis) spectroscopy. Analysis of these data indicates that these commonly accessible spectroscopies often have dynamic ranges of measurable concentrations that do not always overlap between all techniques. The experimental techniques are disparately sensitive to iodide (I - ), molecular iodine (I 2 ), iodate (IO 3 - ), and periodate (IO 4 - ) species. Raman, FTIR, and NMR spectra were subsequentially analyzed using two-dimensional correlation analyses to generate high-resolution autocorrelation spectra. Here, the use of these spectroscopies is then extended to tracking acidification-induced and gamma irradiation-induced transformations of dissolved sodium iodate in deionized water and concentrated nitric acid. Both dissolution into nitric acid and irradiation with a gamma source are demonstrated to perturb the iodine speciation promoting their assembly into molecular iodine (I 2 ) and/or triiodide (I 3 - ). While I 2 and I 3 - species are undetectable with FTIR spectroscopy and 127 I NMR spectroscopy, the species can be detected with UV-Vis spectroscopy, and in some instances, I 3 - can be detected with Raman spectroscopy in the low wavenumber region. Ultimately, the results of this work provide a path to designing optimal combinations of techniques to detect forms of iodine across a wide range of concentrations and conditions.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Polymer informatics: Current status and critical next steps

Artificial intelligence (AI) based approaches are beginning to impact several domains of human life, science and technology. Polymer informatics is one such domain where AI and machine learning (ML) tools are being used in the efficient development, design and discovery of polymers. Surrogate models are trained on available polymer data for instant property prediction, allowing screening of promising polymer candidates with specific target property requirements. Questions regarding synthesizability, and potential (retro)synthesis steps to create a target polymer, are being explored using statistical means. Data-driven strategies to tackle unique challenges resulting from the extraordinary chemical and physical diversity of polymers at small and large scales are being explored. Other major hurdles for polymer informatics are the lack of widespread availability of curated and organized data, and approaches to create machine-readable representations that capture not just the structure of complex polymeric situations but also synthesis and processing conditions. Methods to solve inverse problems, wherein polymer recommendations are made using advanced AI algorithms that meet application targets, are being investigated. As various parts of the burgeoning polymer informatics ecosystem mature and become integrated, efficiency improvements, accelerated discoveries and increased productivity can result. Here in this paper, we review emergent components of this polymer informatics ecosystem and discuss imminent challenges and opportunities.

36 MATERIALS SCIENCE↗

Machine learning framework for predicting uranium enrichments from M400 CZT gamma spectra

A machine learning framework was developed for predicting uranium enrichments from M400 CZT gamma spectra. This framework leverages the availability of a large amount of measured M400 gamma spectra and uses a recently updated version of Gamma Detector Response and Analysis Software (GADRAS) for gamma spectrum analysis and generation. It also leverages the existing machine learning modules in Python for gamma spectrum data processing, curation, model training, benchmarking, and optimization of the deep machine learning models. The framework is used to develop a deep learning model to analyze gamma spectra from a set of U 3 O 8 samples with enrichments ranging from 0.31 to 93.17% and UF 6 cylinders with enrichments ranging from 0.2 to 4.95%, and the model performance is tested using a set of measured spectra and the respective declared enrichment values. Results show that the model can correctly classify 99.35% of the U 3 O 8 sample enrichments, and can predict the samples’ enrichments within an average absolute error of 0.099% (in percentage points of enrichment). For the UF 6 cylinders, the average absolute error was approximately 0.03%, with an accuracy of 98% in classifying discrete enrichment values of UF 6 samples. Finally, the results also show that the model has performed significantly better in terms of predicting enrichments in UF 6 cylinders based on measured gamma spectra than the GEM code, with a standard deviation (of the relative errors) of 2.23% (compared with the 11.51% value for the GEM code) based on results from a set of test data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

An expert-driven literature review of “negative” chemicals for developmental neurotoxicity (DNT) in vitro assay evaluation

To date, approximately 200 chemicals have been tested in US Environmental Protection Agency (EPA) or Organization for Economic Co-operation and Development (OECD) developmental neurotoxicity (DNT) guideline studies, leaving thousands of chemicals without traditional animal information on DNT hazard potential. To address this data gap, a battery of in vitro DNT new approach methodologies (NAMs) has been proposed. Evaluation of the performance of this battery will increase the confidence in its use to determine DNT chemical hazards. One approach to evaluate DNT NAM performance is to use a set of chemicals to evaluate sensitivity and specificity. Since a list of chemicals with potential evidence of in vivo DNT has been established, this study aims to develop a curated list of “negative” chemicals for inclusion in a “DNT NAM evaluation set”. A workflow, including a literature search followed by an expert-driven literature review, was used to systematically screen 39 chemicals for lack of DNT effect. Expert panel members evaluated the scientific robustness of relevant studies to inform chemical categorizations. Following review, the panel discussed each chemical and made categorical determinations of “Favorable”, “Not Favorable”, or “Indeterminate” reflecting acceptance, lack of suitability, or uncertainty given specific limitations and considerations, respectively. Further, the panel determined that 10, 22, and 7 chemicals met the criteria for “Favorable”, “Not Favorable”, and “Indeterminate”, for use as negatives in a DNT NAM evaluation set. Ultimately, this approach not only supports DNT NAM performance evaluation but also highlights challenges in identifying large numbers of negative DNT chemicals.

59 BASIC BIOLOGICAL SCIENCES↗

Genome-scale modelling of the primary-specialized metabolism interface

Environmental challenges and development require plants to reallocate resources between primary and specialized metabolites to survive. Genome-scale metabolic models, which map carbon flux through metabolic pathways, are a valuable tool in the study of tradeoffs that arise at this interface. Due to annotation gaps, models that characterize all the enzymatic steps in individual specialized pathways and their linkages to each other and to central carbon metabolism are difficult to construct. Recent studies have successfully curated subsystems of specialized metabolism and characterized the interfaces where flux is diverted to the precursors of glucosinolates, terpenes, and anthocyanins. Although advances in metabolite profiling can help to constrain models at this interface, quantitative analysis remains challenging because of the different timescales on which specialized metabolites from constitutive and reactive pathways accumulate.

59 BASIC BIOLOGICAL SCIENCES↗

Combustion machine learning: Principles, progress and prospects

Progress in combustion science and engineering has led to the generation of large amounts of data from large-scale simulations, high-resolution experiments, and sensors. This corpus of data offers enormous opportunities for extracting new knowledge and insights—if harnessed effectively. Machine learning (ML) techniques have demonstrated remarkable success in data analytics, thus offering a new paradigm for data-intense analyses and scientific investigations through combustion machine learning (CombML). While data-driven methods are utilized in various combustion areas, recent advances in algorithmic developments, the accessibility of open-source software libraries, the availability of computational resources, and the abundance of data have together rendered ML techniques ubiquitous in scientific analysis and engineering. This article examines ML techniques for applications in combustion science and engineering. Starting with a review of sources of data, data-driven techniques, and concepts, we examine supervised, unsupervised, and semi-supervised ML methods. Various combustion examples are considered to illustrate and to evaluate these methods. Next, we review past and recent applications of ML approaches to problems in combustion, spanning fundamental combustion investigations, propulsion and energy-conversion systems, and fire and explosion hazards. Challenges unique to CombML are discussed and further opportunities are identified, focusing on interpretability, uncertainty quantification, robustness, consistency, creation and curation of benchmark data, and the augmentation of ML methods with prior combustion-domain knowledge.

33 ADVANCED PROPULSION SYSTEMS↗

Using electronic health record metadata to predict housing instability amongst veterans

Housing instability is considered a significant life stressor and preemptive screening should be applied to identify those at risk for homelessness as early as possible so that they can be targeted for specialized care. We developed models to classify patient outcomes for an established VA Homelessness Screening Clinical Reminder (HSCR), which identifies housing instability, in the two months prior to its administration. Logistic Regression and Random Forest models were fit to classify responses using the last 18 months of document activity. We measure concentration of risk across stratifications of predicted probability and observe an enriched likelihood of finding confirmed false negative responses from veterans with diagnosed housing instability. Positive responses were 34 times more likely to be detected within the top 1 % of patients predicted at risk than from those randomly selected. There is a 1 in 4 chance of detecting false negatives within the top 1 % of predicted risk. Machine learning methods can classify between episodes of housing instability using a data-driven approach that does not rely on variables curated from domain experts. This method has the potential to improve clinicians’ ability to identify veterans who are experiencing housing instability but are not captured by HSCR.

60 APPLIED LIFE SCIENCES↗

Large Scale Comparative Visualisation of Regulatory Networks with TRNDiff

The advent of Next Generation Sequencing (NGS) technologies has seen explosive growth in genomic datasets, and dense coverage of related organisms, supporting study of subtle, strain-specific variations as a determinant of function. Such data collections present fresh and complex challenges for bioinformatics, those of comparing models of complex relationships across hundreds and even thousands of sequences. Transcriptional Regulatory Network (TRN) structures document the influence of regulatory proteins called Transcription Factors (TFs) on associated Target Genes (TGs). TRNs are routinely inferred from model systems or iterative search, and analysis at these scales requires simultaneous displays of multiple networks well beyond those of existing network visualisation tools [1]. In this paper we describe TRNDiff, an open source system supporting the comparative analysis and visualization of TRNs (and similarly structured data) from many genomes, allowing rapid identification of functional variations within species. The approach is demonstrated through a small scale multiple TRN analysis of the Fur iron-uptake system of Yersinia, suggesting a number of candidate virulence factors; and through a larger study exploiting integration with the RegPrecise database (http://regprecise.lbl.gov; [2]) - a collection of hundreds of manually curated and predicted transcription factor regulons drawn from across the entire spectrum of prokaryotic organisms.

Bioinformatics, Visualisation, Transcription, Regu↗

PHASER: A platform for clinical translation of FLASH cancer radiotherapy

Pluridirectional high-energy agile scanning electronic radiotherapy (PHASER) is next-generation medical linac technology for ultra-rapid highly conformal image-guided radiation, fast enough to “freeze” physiological motion, affording improved accuracy, precision, and potentially superior FLASH radiobiological therapeutic index. Here, designed for compactness, economy, and clinical efficiency, it is also intended to address barriers to global access to curative radiotherapy.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

An overview of data tools for representing and managing building information and performance data

Building information modeling (BIM) has been widely adopted for representing and exchanging building data across disciplines during building design and construction. However, BIM's use in the building operation phase is limited. With the increasing deployment of low-cost sensors and meters, as well as affordable digital storage and computing technologies, growing volumes of data have been collected from buildings, their energy services systems, and occupants. Such data are crucial to help decision makers understand what, how, and when energy is consumed in buildings—a critical step to improving building performance for energy efficiency, demand flexibility, and resilience. However, practical analyses and use of the collected data are very limited due to various reasons, including poor data quality, ad-hoc representation of data, and lack of data science skills. To unlock value from building data, there is a strong need for a toolchain to curate and represent building information and performance data in common standardized terminologies and schemas, to enable interoperability between tools and applications. This study selected and reviewed 24 data tools based on common use cases of data across the building life cycle, from design to construction, commissioning, operation, and retrofits. The selected data tools are grouped into three categories: (1) data dictionary or terminology, (2) data ontology and schemas, and (3) data platforms. The data are grouped into ten typologies covering most types of data collected in buildings. This study resulted in five main findings: (1) most data representation tools can represent their intended data typologies well, such as Green Button for smart meter data and Brick schema for metadata of sensors in buildings and HVAC systems, but none of the tools cover all ten types of data; (2) there is a need for data schemas to represent the basis of design data and metadata of occupant data; (3) standard terminologies such as those defined in BEDES are only adopted in a few data tools; (4) integrating data across various stages in the building life cycle remains a challenge; and (5) most data tools were developed and maintained by different parties for different purposes, their flexibility and interoperability can be improved to support broader use cases. Finally, recommendations for future research on building data tools are provided for the data and buildings community based on the FAIR principles to make data Findable, Accessible, Interoperable, and Reusable.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Pu(IV) quantification via visible–near-infrared absorption spectroscopy: tackling interferences using D-optimal design and partial least squares

Here, this study presents a novel analytical approach for quantifying Pu(IV) in glove box environments using fiber-optic-based visible–near-infrared absorption spectroscopy in combination with partial least squares regression (PLSR) and design of experiments. The method addresses significant challenges posed by overlapping spectral features arising from Nd(III), which is a common fission product impurity, and the speciation variability of Pu(IV) nitrato complexes in HNO 3 concentrations ranging from 2.5 to 11 M. A curated training set consisting of data from 20 samples was developed via D-optimal design to enable robust PLSR model calibration for Pu(IV) using the near-infrared band near 1050 nm. The training set was acquired from samples in cuvettes with a 1-cm path length and was used to build the PLSR model. The robustness of the model was validated with data collected using a dip probe with a 1-cm path length and varying Pu(IV) concentrations. The strong performance of the model indicates good model transfer from cuvette to dip probe and highlights the potential for in situ measurements and online monitoring of reactions in a crystallization reactor vessel. The results demonstrate that this combined spectroscopic and chemometric approach can accurately and simultaneously quantify Pu(IV) and HNO 3 , thereby offering a promising tool for real-time monitoring in process environments.

Actinide↗