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DOE OSTI2016

Statistical-learning strategies generate only modestly performing predictive models for urinary symptoms following external beam radiotherapy of the prostate: A comparison of conventional and machine-learning methods

Purpose: Given the paucity of available data concerning radiotherapy-induced urinary toxicity, it is important to ensure derivation of the most robust models with superior predictive performance. This work explores multiple statistical-learning strategies for prediction of urinary symptoms following external beam radiotherapy of the prostate. Methods: The performance of logistic regression, elastic-net, support-vector machine, random forest, neural network, and multivariate adaptive regression splines (MARS) to predict urinary symptoms was analyzed using data from 754 participants accrued by TROG03.04-RADAR. Predictive features included dose-surface data, comorbidities, and medication-intake. Four symptoms were analyzed: dysuria, haematuria, incontinence, and frequency, each with three definitions (grade ≥ 1, grade ≥ 2 and longitudinal) with event rate between 2.3% and 76.1%. Repeated cross-validations producing matched models were implemented. A synthetic minority oversampling technique was utilized in endpoints with rare events. Parameter optimization was performed on the training data. Area under the receiver operating characteristic curve (AUROC) was used to compare performance using sample size to detect differences of ≥0.05 at the 95% confidence level. Results: Logistic regression, elastic-net, random forest, MARS, and support-vector machine were the highest-performing statistical-learning strategies in 3, 3, 3, 2, and 1 endpoints, respectively. Logistic regression, MARS, elastic-net, random forest, neural network, and support-vector machine were the best, or were not significantly worse than the best, in 7, 7, 5, 5, 3, and 1 endpoints. The best-performing statistical model was for dysuria grade ≥ 1 with AUROC ± standard deviation of 0.649 ± 0.074 using MARS. For longitudinal frequency and dysuria grade ≥ 1, all strategies produced AUROC>0.6 while all haematuria endpoints and longitudinal incontinence models produced AUROC<0.6. Conclusions: Logistic regression and MARS were most likely to be the best-performing strategy for the prediction of urinary symptoms with elastic-net and random forest producing competitive results. The predictive power of the models was modest and endpoint-dependent. New features, including spatial dose maps, may be necessary to achieve better models.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

SU-C-BRA-05: Delineating High-Dose Clinical Target Volumes for Head and Neck Tumors Using Machine Learning Algorithms

Purpose: To develop and test population-based machine learning algorithms for delineating high-dose clinical target volumes (CTVs) in H&N tumors. Automating and standardizing the contouring of CTVs can reduce both physician contouring time and inter-physician variability, which is one of the largest sources of uncertainty in H&N radiotherapy. Methods: Twenty-five node-negative patients treated with definitive radiotherapy were selected (6 right base of tongue, 11 left and 9 right tonsil). All patients had GTV and CTVs manually contoured by an experienced radiation oncologist prior to treatment. This contouring process, which is driven by anatomical, pathological, and patient specific information, typically results in non-uniform margin expansions about the GTV. Therefore, we tested two methods to delineate high-dose CTV given a manually-contoured GTV: (1) regression-support vector machines(SVM) and (2) classification-SVM. These models were trained and tested on each patient group using leave-one-out cross-validation. The volume difference(VD) and Dice similarity coefficient(DSC) between the manual and auto-contoured CTV were calculated to evaluate the results. Distances from GTV-to-CTV were computed about each patient’s GTV and these distances, in addition to distances from GTV to surrounding anatomy in the expansion direction, were utilized in the regression-SVM method. The classification-SVM method used categorical voxel-information (GTV, selected anatomical structures, else) from a 3×3×3cm3 ROI centered about the voxel to classify voxels as CTV. Results: Volumes for the auto-contoured CTVs ranged from 17.1 to 149.1cc and 17.4 to 151.9cc; the average(range) VD between manual and auto-contoured CTV were 0.93 (0.48–1.59) and 1.16(0.48–1.97); while average(range) DSC values were 0.75(0.59–0.88) and 0.74(0.59–0.81) for the regression-SVM and classification-SVM methods, respectively. Conclusion: We developed two novel machine learning methods to delineate high-dose CTV for H&N patients. Both methods showed promising results that hint to a solution to the standardization of the contouring process of clinical target volumes. Varian Medical Systems grant.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

SU-D-204-06: Integration of Machine Learning and Bioinformatics Methods to Analyze Genome-Wide Association Study Data for Rectal Bleeding and Erectile Dysfunction Following Radiotherapy in Prostate Cancer

Purpose: We investigated whether integration of machine learning and bioinformatics techniques on genome-wide association study (GWAS) data can improve the performance of predictive models in predicting the risk of developing radiation-induced late rectal bleeding and erectile dysfunction in prostate cancer patients. Methods: We analyzed a GWAS dataset generated from 385 prostate cancer patients treated with radiotherapy. Using genotype information from these patients, we designed a machine learning-based predictive model of late radiation-induced toxicities: rectal bleeding and erectile dysfunction. The model building process was performed using 2/3 of samples (training) and the predictive model was tested with 1/3 of samples (validation). To identify important single nucleotide polymorphisms (SNPs), we computed the SNP importance score, resulting from our random forest regression model. We performed gene ontology (GO) enrichment analysis for nearby genes of the important SNPs. Results: After univariate analysis on the training dataset, we filtered out many SNPs with p>0.001, resulting in 749 and 367 SNPs that were used in the model building process for rectal bleeding and erectile dysfunction, respectively. On the validation dataset, our random forest regression model achieved the area under the curve (AUC)=0.70 and 0.62 for rectal bleeding and erectile dysfunction, respectively. We performed GO enrichment analysis for the top 25%, 50%, 75%, and 100% SNPs out of the select SNPs in the univariate analysis. When we used the top 50% SNPs, more plausible biological processes were obtained for both toxicities. An additional test with the top 50% SNPs improved predictive power with AUC=0.71 and 0.65 for rectal bleeding and erectile dysfunction. A better performance was achieved with AUC=0.67 when age and androgen deprivation therapy were added to the model for erectile dysfunction. Conclusion: Our approach that combines machine learning and bioinformatics techniques enabled designing better models and identifying more plausible biological processes associated with the outcomes.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

SU-F-P-51: Similarity Analysis of the Linear Accelerator Machines Based On Clinical Simulation

Purpose: To evaluate the clinical rationale for Truebeam and Trilogy Linac machines from Varian Medical System as exchangeable treatment modalities in the same radiation oncology department. Methods: Intensity Modulated Radiotherapy (IMRT) plans for different diseases were selected for this study. These disease sites included brain, head and neck, breast, lung, and prostate. The parameters selected for this study were the energy amount, Monitor Unit (MU); dose coverage of target reflected by prescription isodose volume(PIV); dose spillage described by the volume of 50% isodoseline of the prescription; and dose homogeneities represented by the maximum dose (MaxD) and the minimum dose (MinD) of target volume (TV) and critical structure (CS). Each percentage difference between the values of these parameters formed an element of a matrix, which was called Similarity Comparison Matrix(SCM). The elements of the SCM were then simplified by dimensional conversion algorithm, which was used to determine clinical similarity between two machines through a single value. Results: For the selected clinical cases in this study, the average percentage differences between Trilogy and Truebeam in MU was 0.28% with standard deviation(SD) 0.66%, PIV was 0.23% with SD 0.20%, Volume at 50% prescription dose was 0.31% with SD at 0.78%, MaxD at TV is 0.26% with SD 0.35%, MinD at TV is −0.04% with SD 0.51%, MaxD in CS is −0.53% with SD 0.92%, and MinD in CS 3.31%, with SD at 2.89%. The sum, product, geometric and harmonic mean for the matrix elements were 19.0%, 0.00%, 0.19%, and 0.00%. Conclusion: A method to compare two machines in clinical level was developed and some reference values were calculated for decision-making in clinical practice, and this strategy could be expanded to different clinical applications.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

TH-CD-206-05: Machine-Learning Based Segmentation of Organs at Risks for Head and Neck Radiotherapy Planning

Purpose: Accurate and efficient delineation of tumor target and organs-at-risks is essential for the success of radiotherapy. In reality, despite of decades of intense research efforts, auto-segmentation has not yet become clinical practice. In this study, we present, for the first time, a deep learning-based classification algorithm for autonomous segmentation in head and neck (HaN) treatment planning. Methods: Fifteen HN datasets of CT, MR and PET images with manual annotation of organs-at-risk (OARs) including spinal cord, brainstem, optic nerves, chiasm, eyes, mandible, tongue, parotid glands were collected and saved in a library of plans. We also have ten super-resolution MR images of the tongue area, where the genioglossus and inferior longitudinalis tongue muscles are defined as organs of interest. We applied the concepts of random forest- and deep learning-based object classification for automated image annotation with the aim of using machine learning to facilitate head and neck radiotherapy planning process. In this new paradigm of segmentation, random forests were used for landmark-assisted segmentation of super-resolution MR images. Alternatively to auto-segmentation with random forest-based landmark detection, deep convolutional neural networks were developed for voxel-wise segmentation of OARs in single and multi-modal images. The network consisted of three pairs of convolution and pooing layer, one RuLU layer and a softmax layer. Results: We present a comprehensive study on using machine learning concepts for auto-segmentation of OARs and tongue muscles for the HaN radiotherapy planning. An accuracy of 81.8% in terms of Dice coefficient was achieved for segmentation of genioglossus and inferior longitudinalis tongue muscles. Preliminary results of OARs regimentation also indicate that deep-learning afforded an unprecedented opportunities to improve the accuracy and robustness of radiotherapy planning. Conclusion: A novel machine learning framework has been developed for image annotation and structure segmentation. Our results indicate the great potential of deep learning in radiotherapy treatment planning.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

Sci-Fri AM: Quality, Safety, and Professional Issues 04: Predicting waiting times in Radiation Oncology using machine learning

We describe a method for predicting waiting times in radiation oncology. Machine learning is a powerful predictive modelling tool that benefits from large, potentially complex, datasets. The essence of machine learning is to predict future outcomes by learning from previous experience. The patient waiting experience remains one of the most vexing challenges facing healthcare. Waiting time uncertainty can cause patients, who are already sick and in pain, to worry about when they will receive the care they need. In radiation oncology, patients typically experience three types of waiting: Waiting at home for their treatment plan to be prepared Waiting in the waiting room for daily radiotherapy Waiting in the waiting room to see a physician in consultation or follow-up These waiting periods are difficult for staff to predict and only rough estimates are typically provided, based on personal experience. In the present era of electronic health records, waiting times need not be so uncertain. At our centre, we have incorporated the electronic treatment records of all previously-treated patients into our machine learning model. We found that the Random Forest Regression model provides the best predictions for daily radiotherapy treatment waiting times (type 2). Using this model, we achieved a median residual (actual minus predicted value) of 0.25 minutes and a standard deviation residual of 6.5 minutes. The main features that generated the best fit model (from most to least significant) are: Allocated time, median past duration, fraction number and the number of treatment fields.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2019

Experimental investigation of performance differences between coherent Ising machines and a quantum annealer

Physical annealing systems provide heuristic approaches to solving combinatorial optimization problems. Here, we benchmark two types of annealing machines—a quantum annealer built by D-Wave Systems and measurement-feedback coherent Ising machines (CIMs) based on optical parametric oscillators—on two problem classes, the Sherrington-Kirkpatrick (SK) model and MAX-CUT. The D-Wave quantum annealer outperforms the CIMs on MAX-CUT on cubic graphs. On denser problems, however, we observe an exponential penalty for the quantum annealer [exp(–α DW N 2 )] relative to CIMs [exp(–α CIM N)] for fixed anneal times, both on the SK model and on 50% edge density MAX-CUT. This leads to a several orders of magnitude time-to-solution difference for instances with over 50 vertices. An optimal–annealing time analysis is also consistent with a substantial projected performance difference. The difference in performance between the sparsely connected D-Wave machine and the fully-connected CIMs provides strong experimental support for efforts to increase the connectivity of quantum annealers.

42 ENGINEERING↗

DOE OSTI2019

Machine learning in a data-limited regime: Augmenting experiments with synthetic data uncovers order in crumpled sheets

Machine learning has gained widespread attention as a powerful tool to identify structure in complex, high-dimensional data. However, these techniques are ostensibly inapplicable for experimental systems where data are scarce or expensive to obtain. Here, we introduce a strategy to resolve this impasse by augmenting the experimental dataset with synthetically generated data of a much simpler sister system. Specifically, we study spontaneously emerging local order in crease networks of crumpled thin sheets, a paradigmatic example of spatial complexity, and show that machine learning techniques can be effective even in a data-limited regime. This is achieved by augmenting the scarce experimental dataset with inexhaustible amounts of simulated data of rigid flat-folded sheets, which are simple to simulate and share common statistical properties. This considerably improves the predictive power in a test problem of pattern completion and demonstrates the usefulness of machine learning in bench-top experiments where data are good but scarce.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

IR challenges and the machine detector interface at FCC-ee

The FCC-ee, with its unprecedented luminosity goal and high energy reach, creates challenges and requires solutions to many issues in order to produce a realistic design for the complex machine detector interface. The interaction region design for the FCC-ee adopts the crab-waist collision scheme and proposes an elegant local chromaticity correction system. An asymmetric layout of nearby dipoles suppresses the critical energy of synchrotron radiation incoming to the detector at the interaction point to a maximum value of 100 keV. The main challenge of the FCC-ee machine detector interface design is to combine the many conflicting accelerator and 2 T detector constraints, aiming for the optimal trade-off choices that simultaneously allow for a best machine performance in terms of integrated luminosity and data taking efficiency. Much of the success of the FCC-ee will be related to the interaction region design, as a result of the ingredients coming from areas of accelerator physics, mechanical engineering and detector optimization.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Machine Learning in Multimodal Medical Imaging

Machine learning techniques have been increasingly applied in the medical imaging field for developing computer-aided diagnosis and prognosis models. Multimodal medical imaging can provide us with separate yet complementary structure and function information of a patient study and hence has transformed the way we study living bodies. Therefore, using machine learning techniques to deal with multimodal medical images is much more challenging due to the diversity of biophysical-biochemical mechanisms. In these years, researchers mainly adapt modern machine learning and pattern recognition techniques such as supervised, unsupervised, semi-supervised, and deep learning to solve multimodal medical imaging related problems.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2014

Machine Learning Toolkit for Extreme Scale

Support Vector Machines (SVM) is a popular machine learning technique, which has been applied to a wide range of domains such as science, finance, and social networks for supervised learning. MaTEx undertakes the challenge of designing a scalable parallel SVM training algorithm for large scale systems, which includes commodity multi-core machines, tightly connected supercomputers and cloud computing systems. Several techniques are proposed for improved speed and memory space usage including adaptive and aggressive elimination of samples for faster convergence , and sparse format representation of data samples. Several heuristics for earliest possible to lazy elimination of non-contributing samples are considered in MaTEx. In many cases, where an early sample elimination might result in a false positive, low overhead mechanisms for reconstruction of key data structures are proposed. The proposed algorithm and heuristics are implemented and evaluated on various publicly available datasets

Source record↗

DOE OSTI2017

Virtual Machine Builder

Virtual Machine Builder is a graphical user interface for use and modification of virtual machine templates using Hashi Corp packer to perform virtual machine creation.

Nielsen, Roy↗

DOE OSTI2021

CoMTE: Counterfactual Explanations for Supervised Machine Learning Frameworks on Multivariate Time Series Data

CoMTE is a novel explainability technique that provides counterfactual explanations for supervised machine learning frameworks on multivariate time series data. CoMTE outperforms state-of-the-art explainability methods on several different machine learning frameworks and data sets in comprehensibility and robustness. CoMTE can be used to debug machine learning frameworks and gain a better understanding of the underlying multivariate time series data. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525. SAND2021-1686 O

Leung, VitusJ.↗

DOE OSTI2023

Code for the manuscript "Lagrangian Large Eddy Simulations vis Physics-informed Machine Learning"

We would like to disclose a code based on Python/Pytorch, in which we implement the data-driven physics-informed machine learning of Lagrangian large eddy simulation that is described in the manuscript "Lagrangian Large Eddy Simulations via Physics-Informed Machine Learning ". High-Reynolds number Homogeneous Isotropic Turbulence is fully described within the Navier-Stokes (NS) equations, which are notoriously difficult to solve numerically. Engineers, interested primarily in describing turbulence at a reduced range of resolved scales, have designed heuristics, known as Large Eddy Simulation (LES). LES is described in terms of the temporally evolving Eulerian velocity field defined over a spatial grid with the mean-spacing correspondent to the resolved scale. This classic Eulerian LES depends on assumptions about the effects of sub-grid scales on the resolved scales. Here, we take an alternative approach and design novel LES heuristics stated in terms of Lagrangian particles moving with the flow. Our \emph{Lagrangian LES}, thus L-LES, is described by equations generalizing the weakly compressible Smoothed Particle Hydrodynamics formulation with extended parametric and functional freedom, which is then resolved via Machine Learning training on Lagrangian data from Direct Numerical Simulations of the NS equations. The L-LES model includes physics-informed parameterization and functional form, by combining physics-based parameters and physics-inspired Neural Networks to describe the evolution of turbulence within the resolved range of scales. The sub-grid scale contributions are modeled separately with physical constraints to account for the effects from un-resolved scales. We build the resulting model under the Differentiable Programming framework to facilitate efficient training. We experiment with loss functions of different types, including physics-informed ones accounting for statistics of Lagrangian particles. We show that our Lagrangian LES model is capable of reproducing Eulerian and unique Lagrangian turbulence structures and statistics over a range of turbulent Mach numbers.

Tian, Yifeng↗

DOE OSTI2023

Machine Learning Travel Time emulator

This notebook makes seismic phase travel time predictions using machine learning. There are 3 different machine learning models corresponding to the three regimes: local, regional, and teleseismic. After reading in the test data and splitting into the 3 regimes, we use precomputed scalers to scale the input features used to make the travel time predictions. We then load the machine learning models and use them to predict travel times for test data.

Anderson, Gemma↗

DOE OSTI2024

CMLM (Co-Optimized Machine-Learned Manifolds) [SWR-23-41]

Co-optimized Machine-Learned Manifolds (CMLM) is a data-driven approach for developing reduced-order manifold models for high-dimensional chemically reacting systems. It involves a specially designed neural network, the training of which simultaneously optimizes linear combinations of species that define the manifold, nonlinear mapping to outputs of interest such as reaction rates, and (optionally) subfilter closure for large eddy simulation. This software package provides an implementation of the CMLM approach in Python using the PyTorch machine learning library. A few example cases are included, showing how the tool can be applied to different types of data from 0D and 1D reacting simulations performed using Cantera. The neural networks can be saved in a format that is readable by the Pele suite of combustion solvers for use in reacting computational fluid dynamics simulations. This software repository contains several python scripts to perform various tasks associated with the Co-optimized Machine Learned Manifolds (CMLM) model, which is described in Perry, Henry de Frahan, and Yellapantula, CNF, 2022 (https://doi.org/10.1016/j.combustflame.2022.112286). This includes not only the code that defines the CMLM model, but also scripts to generate suitable training data, scripts to pre-process the data, scripts to train the CMLM model, and scripts to plot the output, as well as various other helper files. The scripts depend on several commonly used python libraries for data analysis and chemical reaction computations. The trained models that result from this tool are designed to work with the an interface being implemented in the Pele suite of reacting flow solvers (https://github.com/AMReX-Combustion).

Perry, Bruce↗

DOE OSTI2023

Machine learning and deep learning for brain tumor MRI image segmentation

Brain tumors are often fatal. Therefore, accurate brain tumor image segmentation is critical for the diagnosis, treatment, and monitoring of patients with these tumors. Magnetic resonance imaging (MRI) is a commonly used imaging technique for capturing brain images. Both machine learning and deep learning techniques are popular in analyzing MRI images. This article reviews some commonly used machine learning and deep learning techniques for brain tumor MRI image segmentation. The limitations and advantages of the reviewed machine learning and deep learning methods are discussed. Even though each of these methods has a well-established status in their individual domains, the combination of two or more techniques is currently an emerging trend.

Research & Experimental Medicine↗

DOE OSTI2024

Human limits in machine learning: prediction of potato yield and disease using soil microbiome data

Abstract Background The preservation of soil health is a critical challenge in the 21st century due to its significant impact on agriculture, human health, and biodiversity. We provide one of the first comprehensive investigations into the predictive potential of machine learning models for understanding the connections between soil and biological phenotypes. We investigate an integrative framework performing accurate machine learning-based prediction of plant performance from biological, chemical, and physical properties of the soil via two models: random forest and Bayesian neural network. Results Prediction improves when we add environmental features, such as soil properties and microbial density, along with microbiome data. Different preprocessing strategies show that human decisions significantly impact predictive performance. We show that the naive total sum scaling normalization that is commonly used in microbiome research is one of the optimal strategies to maximize predictive power. Also, we find that accurately defined labels are more important than normalization, taxonomic level, or model characteristics. ML performance is limited when humans can’t classify samples accurately. Lastly, we provide domain scientists via a full model selection decision tree to identify the human choices that optimize model prediction power. Conclusions Our study highlights the importance of incorporating diverse environmental features and careful data preprocessing in enhancing the predictive power of machine learning models for soil and biological phenotype connections. This approach can significantly contribute to advancing agricultural practices and soil health management.

Aghdam, Rosa↗