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At least 19 records

A Parameter Subset Selection Algorithm for Mixed-Effects Models

Mixed-effects models are commonly used to statistically model phenomena that include attributes associated with a population or general underlying mechanism as well as effects specific to individuals or components of the general mechanism. This can include individual effects associated with data from multiple experiments. However, the parameterizations used to incorporate the population and individual effects are often unidentifiable in the sense that parameters are not uniquely specified by the data. As a result, the current literature focuses on model selection, by which insensitive parameters are fixed or removed from the model. Model selection methods that employ information criteria are applicable to both linear and nonlinear mixed-effects models, but such techniques are limited in that they are computationally prohibitive for large problems due to the number of possible models that must be tested. To limit the scope of possible models for model selection via information criteria, we introduce a parameter subset selection (PSS) algorithm for mixed-effects models, which orders the parameters by their significance. In conclusion, we provide examples to verify the effectiveness of the PSS algorithm and to test the performance of mixed-effects model selection that makes use of parameter subset selection.

97 MATHEMATICS AND COMPUTING↗

Hybrid feature selection approach for power transformer fault diagnosis based on support vector machine and genetic algorithm

To further improve fault diagnosis accuracy, a new hybrid feature selection approach combined with a genetic algorithm (GA) and support vector machine (SVM) is presented in this study. Adaptive synthetic technique and arctangent transformation method are adopted to improve the statistical property of the training set (IEC TC10 dataset). Five filter methods based on different evaluation metrics are employed to rank 48 input features derived from dissolved gas analysis (DGA). Then, feature combination methods are applied to aggregate feature ranks and form a lower-dimension candidate feature subset. The GA-SVM model is implemented to optimise parameters and select optimal feature subsets. 5-fold cross-validation accuracy of the GA-SVM is used to evaluate fault diagnosis capability of feature subsets and finally, a novel subset is determined as the optimal feature subset. Accuracy comparison manifests the superiority of the optimal feature subsets over that of conventional approaches. Besides, generalisation and robustness of the optimal subset are validated by testing DGA samples from the local power utility. Results indicate that the optimal feature subset obtained by the proposed method can significantly improve the accuracies of power transformer fault diagnosis.

Kari, Tusongjiang↗

Constrained or unconstrained? Neural-network-based equation discovery from data

Throughout many fields, practitioners often rely on differential equations to model systems. Yet, for many applications, the theoretical derivation of such equations and/or the accurate resolution of their solutions may be intractable. Instead, recently developed methods, including those based on parameter estimation, operator subset selection, and neural networks, allow for the data-driven discovery of both ordinary and partial differential equations (PDEs), on a spectrum of interpretability. The success of these strategies is often contingent upon the correct identification of representative equations from noisy observations of state variables and, as importantly and intertwined with that, the mathematical strategies utilized to enforce those equations. Specifically, the latter has been commonly addressed via unconstrained optimization strategies. Representing the PDE as a neural network, we propose to discover the PDE (or the associated operator) by solving a constrained optimization problem and using an intermediate state representation similar to a physics-informed neural network (PINN). The objective function of this constrained optimization problem promotes matching the data, while the constraints require that the discovered PDE is satisfied at a number of spatial collocation points. We present a penalty method and a widely used trust-region barrier method to solve this constrained optimization problem, and we compare these methods on numerical examples. Our results on several example problems demonstrate that the latter constrained method outperforms the penalty method, particularly for higher noise levels or fewer collocation points. This work motivates further exploration into using sophisticated constrained optimization methods in scientific machine learning, as opposed to their commonly used, penalty-method or unconstrained counterparts. For both of these methods, we solve these discovered neural network PDEs with classical methods, such as finite difference methods, as opposed to PINNs-type methods relying on automatic differentiation. Here, we briefly highlight how simultaneously fitting the data while discovering the PDE improves the robustness to noise and other small, yet crucial, implementation details.

Data-driven discovery↗

Multiomics resolution of molecular events during a day in the life of Chlamydomonas

The unicellular green alga Chlamydomonas reinhardtii displays metabolic flexibility in response to a changing environment. We analyzed expression patterns of its three genomes in cells grown under light–dark cycles. Nearly 85% of transcribed genes show differential expression, with different sets of transcripts being up-regulated over the course of the day to coordinate cellular growth before undergoing cell division. Parallel measurements of select metabolites and pigments, physiological parameters, and a subset of proteins allow us to infer metabolic events and to evaluate the impact of the transcriptome on the proteome. Among the findings are the observations that Chlamydomonas exhibits lower respiratory activity at night compared with the day; multiple fermentation pathways, some oxygen-sensitive, are expressed at night in aerated cultures; we propose that the ferredoxin, FDX9, is potentially the electron donor to hydrogenases. The light stress-responsive genes PSBS , LHCSR1 , and LHCSR3 show an acute response to lights-on at dawn under abrupt dark-to-light transitions, while LHCSR3 genes also exhibit a later, second burst in expression in the middle of the day dependent on light intensity. Each response to light (acute and sustained) can be selectively activated under specific conditions. Our expression dataset, complemented with coexpression networks and metabolite profiling, should constitute an excellent resource for the algal and plant communities.

59 BASIC BIOLOGICAL SCIENCES↗

ROM-based Subset Selection Algorithm for Efficient Surrogate Modeling

This summary discusses a new methodology to support the construction of surrogate models for computationally expensive models with many input parameters and output responses. In realistic engineering calculations, such as thermal-hydraulics simulation, the cost of the simulation is typically expensive, especially when detailed models are employed to describe system behavior, thereby justifying the need for surrogate models. The cost of surrogate model construction is typically a function of the number of model parameters and the degree of model nonlinearity. For sufficiently complex models, the cost of constructing the surrogate model could be by itself overwhelmingly expensive, thereby diminishing its value. One key requirement of surrogate model construction is the ability to preselect the best parametric form to describe the model behavior over the expected range of parameter variations. This summary presents a new algorithm to help select the best approximation out of a template of functions using recent advances in reduced order modeling (ROM) techniques. The idea of selecting functions out of a template is typically referred to as subset selection in the statistical and applied mathematics community. Different from existing subset selection algorithms, we rely on ROM to help identify the most influential functions for the surrogate model. Previous work has shown that ROM can help reduce the effective dimensionality of the parameter space, which can help reduce the cost of surrogate model construction. In this summary, we adopt a different philosophy, where the fitting functions are treated as pseudo parameters and ROM is applied on the pseudo parameter space, with the result now being a ranked list of the pseudo parameters along with their contribution to the quality of the surrogate model fit. This approach allows the analyst to discard all terms that have negligible impact on the quantity of interest. A relap5 model is employed to demonstrate the application of the proposed methodology. (authors)

42 ENGINEERING↗

Bayesian and LASSO Regressions for Comparative Permeability Modeling of Sandstone Reservoirs

In this research, Bayesian model averaging (BMA) and least absolute shrinkage and selection operator regression (LASSO) algorithms were adopted for the core permeability modeling as a function of well log and core measurements. More specifically, the core permeability (dependent factor) was modeled given the well log and core data (independent variables) and then predicted in non-cored intervals of a well in a sandstone formation. The BMA is a stochastic linear modeling and a Bayesian parameter selection. Among 50 linear models generated as a function of the independent variables and depicted in Occam’s window, the best model of the highest posterior probability is determined. The best model has the optimal subset parameters that most influences the response factor. The core permeability modeling was again conducted using the LASSO algorithm, which adopts a completely different way of modeling and subset selection by using the penalized least-squared equation. Both BMA and LASSO resulted in a very accurate prediction of the core permeability by achieving perfect measured and calculated permeability matching. Matches for the two algorithms were quantified by computing the adjusted R-squared and root-mean-squared prediction error. In addition, results of the BMA and LASSO were compared to the conventional multiple linear regression (LM). The LASSO algorithm led to an accurate matching similar to LM, but slightly better than BMA. Therefore, both BMA and LASSO represent integrated procedures for accurate permeability estimation similar to conventional regression analysis.

58 GEOSCIENCES↗

On the applicability of surrogate-based Markov chain Monte Carlo-Bayesian inversion to the Community Land Model: Case studies at flux tower sites: SURROGATE-BASED MCMC FOR CLM

The Community Land Model (CLM) has been widely used in climate and Earth system modeling. Accurate estimation of model parameters is needed for reliable model simulations and predictions under current and future conditions, respectively. In our previous work, a subset of hydrological parameters has been identified to have significant impact on surface energy fluxes at selected flux tower sites based on parameter screening and sensitivity analysis, which indicate that the parameters could potentially be estimated from surface flux observations at the towers. To date, such estimates do not exist. In this paper, we assess the feasibility of applying a Bayesian model calibration technique to estimate CLM parameters at selected flux tower sites under various site conditions. The parameters are estimated as a joint probability density function (PDF) that provides estimates of uncertainty of the parameters being inverted, conditional on climatologically-average latent heat fluxes derived from observations. We find that the simulated mean latent heat fluxes from CLM using the calibrated parameters are generally improved at all sites when compared to those obtained with CLM simulations using default parameter sets. Further, our calibration method also results in credibility bounds around the simulated mean fluxes which bracket the measured data. The modes (or maximum a posteriori values) and 95% credibility intervals of the site-specific posterior PDFs are tabulated as suggested parameter values for each site. Analysis of relationships between the posterior PDFs and site conditions suggests that the parameter values are likely correlated with the plant functional type, which needs to be confirmed in future studies by extending the approach to more sites.

Huang, Maoyi↗

Pythia8 Quark and Gluon Jets (float32)

A float32 (single-precision) version of the quark and gluon jet dataset originally published by Komiske, Metodiev, and Thaler (Zenodo record 3164691). Only the 20-file subset without charm and bottom quark jets is included here. All simulation parameters and jet selection criteria are identical to the original: Pythia 8.226, √s = 14 TeV Quarks from WeakBosonAndParton:qg2gmZq, gluons from WeakBosonAndParton:qqbar2gmZg with the Z decaying to neutrinos FastJet 3.3.0, anti-k_t jets with R = 0.4 p_T^jet ∈ [500, 550] GeV, |y^jet| < 1.7 There are 20 files, each in compressed NumPy format (QG_jets_fp32_0.npz through QG_jets_fp32_19.npz). Each file contains two arrays: X: (100000, M, 4) — 50k quark and 50k gluon jets, randomly sorted, padded to max multiplicity M, with particle features (pt, rapidity, azimuthal angle, pdgid) stored as float32 y: (100000,) — jet labels, gluon = 0, quark = 1 The original dataset stores X in float64. Here X has been cast to float32, approximately halving file size. The y labels are unchanged. If you use this dataset, please cite the original Zenodo record and its associated paper: Komiske, Metodiev, Thaler, Energy Flow Networks: Deep Sets for Particle Jets, JHEP 01 (2019) 121, arXiv:1810.05165

energyflow↗

Pythia8 Quark and Gluon Jets (float16)

A float16 (half-precision) version of the quark and gluon jet dataset originally published by Komiske, Metodiev, and Thaler (Zenodo record 3164691). Only the 20-file subset without charm and bottom quark jets is included here. All simulation parameters and jet selection criteria are identical to the original: Pythia 8.226, √s = 14 TeV Quarks from WeakBosonAndParton:qg2gmZq, gluons from WeakBosonAndParton:qqbar2gmZg with the Z decaying to neutrinos FastJet 3.3.0, anti-k_t jets with R = 0.4 p_T^jet ∈ [500, 550] GeV, |y^jet| < 1.7 There are 20 files, each in compressed NumPy format (QG_jets_fp32_0.npz through QG_jets_fp32_19.npz). Each file contains two arrays: X: (100000, M, 4) — 50k quark and 50k gluon jets, randomly sorted, padded to max multiplicity M, with particle features (pt, rapidity, azimuthal angle, pdgid) stored as float32 y: (100000,) — jet labels, gluon = 0, quark = 1 The original dataset stores X in float64. Here X has been cast to float16, approximately halving file size. The y labels are unchanged. Users should be aware that float16 has limited dynamic range and precision. If you use this dataset, please cite the original Zenodo record and its associated paper: Komiske, Metodiev, Thaler, Energy Flow Networks: Deep Sets for Particle Jets, JHEP 01 (2019) 121, arXiv:1810.05165

energyflow↗

Pythia8 Quark and Gluon Jets (float8 e4m3FN)

A float8 (e4m3FN) quantized version of the quark and gluon jet dataset originally published by Komiske, Metodiev, and Thaler (Zenodo record 3164691). Only the 20-file subset without charm and bottom quark jets is included here. All simulation parameters and jet selection criteria are identical to the original: Pythia 8.226, √s = 14 TeV Quarks from WeakBosonAndParton:qg2gmZq, gluons from WeakBosonAndParton:qqbar2gmZg with the Z decaying to neutrinos FastJet 3.3.0, anti-k_t jets with R = 0.4 p_T^jet ∈ [500, 550] GeV, |y^jet| < 1.7 There are 20 files, each in compressed NumPy format (QG_jets_fp8e4m3fn_0.npz through QG_jets_fp8e4m3fn_19.npz). Each file contains two arrays: X: (100000, M, 4) — 50k quark and 50k gluon jets, randomly sorted, padded to max multiplicity M, with particle features (pt, rapidity, azimuthal angle, pdgid) y: (100000,) — jet labels, gluon = 0, quark = 1 Since NumPy has no native fp8 dtype, X is stored as float32, but the values have been quantized through TensorFlow's float8_e4m3fn type and carry only fp8 precision. The quantization procedure is as follows: a global per-channel scale factor is computed from the absolute maximum value across all 20 chunks (with FP8_MAX = 448.0, the maximum representable value of e4m3FN). Each chunk is then scaled into the fp8 dynamic range, round-tripped through tf.experimental.float8_e4m3fn, and scaled back. This global scaling ensures a consistent quantization grid across the full dataset. The y labels are unchanged. Users should be aware that e4m3FN has limited dynamic range and precision. We recommend verifying this format is appropriate for your application; for a less aggressive reduction see the float16 and float32 versions linked below. If you use this dataset, please cite the original Zenodo record and its associated paper: Komiske, Metodiev, Thaler, Energy Flow Networks: Deep Sets for Particle Jets, JHEP 01 (2019) 121, arXiv:1810.05165

DiLullo, Nicholas [Brown University] (ORCID:000000↗

Dark matter interpretations of ATLAS searches for the electroweak production of supersymmetric particles in $ \sqrt{s}=8 $ TeV proton-proton collisions

A selection of searches by the ATLAS experiment at the LHC for the electroweak production of SUSY particles are used to study their impact on the constraints on dark matter candidates. The searches use 20 fb -1 of proton-proton collision data at √s=8 TeV. A likelihood-driven scan of a five-dimensional effective model focusing on the gaugino-higgsino and Higgs sector of the phenomenological minimal supersymmetric Standard Model is performed. This scan uses data from direct dark matter detection experiments, the relic dark matter density and precision flavour physics results. Further constraints from the ATLAS Higgs mass measurement and SUSY searches at LEP are also applied. A subset of models selected from this scan are used to assess the impact of the selected ATLAS searches in this five-dimensional parameter space. These ATLAS searches substantially impact those models for which the mass m($\tilde{χ}$$0\atop{1}$) of the lightest neutralino is less than 65 GeV, excluding 86% of such models. The searches have limited impact on models with larger m($\tilde{χ}$$0\atop{1}$) due to either heavy electroweakinos or compressed mass spectra where the mass splittings between the produced particles and the lightest supersymmetric particle is small.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ω B97M(2) double hybrid density functional

A meta-generalized gradient approximation, range-separated double hybrid (DH) density functional with VV10 non-local correlation is presented. The final 14-parameter functional form is determined by screening trillions of candidate fits through a combination of best subset selection, forward stepwise selection, and random sample consensus (RANSAC) outlier detection. The MGCDB84 database of 4986 data points is employed in this work, containing a training set of 870 data points, a validation set of 2964 data points, and a test set of 1152 data points. Following an xDH approach, orbitals from the ωB97M-V density functional are used to compute the second-order perturbation theory correction. The resu|ting functional, ωB97M(2) is benchmarked against a variety of leading double hybrid density functionals, including B2PLYP-D3(BJ), B2GPPLYP-D3(BJ), ωB97X-2(TQZ), XYG3, PTPSS-D3(0), XYGJ-OS, DSD-PBEP86-D3(BJ), and DSD-PBEPBE-D3(BJ). Encouragingly, the overall performance of ωB97M(2) on nearly 5000 datq points clearly surpasses that of all of the tested density funstionals. As a Rung 5 density functional, ωB97M(2) completes our family of combinatorially optimized functionals, complementing B97M-V on Rung 3, and ωB97X-V and ωB97M-V on Rung 4. The results suggest that ωB97M(2) has the potential to serve as a powerful predictive tool for accurate and efficient electronic structure calculations of main-group chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Machine Learning Optimization of p-Type Transparent Conducting Films

p-Type transparent conducting materials (p-TCMs) are important components of optoelectronic devices including solar cells, photodetectors, displays, and flexible sensors. Cu–Zn–S thin films prepared by chemical bath deposition (CBD) can have both high transparency in the visible range (>80%) as well as excellent hole conductivity (>1000 S cm –1 ). However, the interplay between the deposition parameters in the CBD process (metal and sulfur precursor concentrations, temperature, pH, complexing agents, etc.) creates a multidimensional parameter space such that optimization for a specific application is challenging and time-consuming. Here we show that strategic design of experiment combined with machine learning (ML) allows for the efficient optimization of p-TCM performance. The approach is guided by a figure of merit (FOM) calculated from the film conductivity and optical transmission in the desired spectral range. A specific example is shown using two steps of optimization using a selected subset of four experimental CBD factors. The ML model is based on support vector regression employing a radial basis function as the kernel function. 10-fold cross-validation was performed to mitigate overfitting. After the first round of optimization, predicted areas in the parameter space with maximal FOMs were selected for a second round of optimization. Films with optimal FOMs were incorporated into heterojunction solar cells and transparent photodiodes. Here, the optimization approach shown here will be generally applicable to any materials synthesis process with multiple parameters.

14 SOLAR ENERGY↗

Effects of random forest modeling decisions on biogeochemical time series predictions

Abstract Random forests (RF) are an increasingly popular machine learning approach used to model biogeochemical processes in the Earth system. While RF models are robust to many assumptions that complicate deterministic models, there are several important parameterization decisions for appropriate use and optimal model fit. We explored the role that parameter decisions, including training/testing data splitting strategies, variable selection, and hyperparameters play on RF goodness‐of‐fit by constructing models using 1296 unique parameter combinations to predict concentrations of nitrate, a key nutrient for biogeochemical cycling in aquatic ecosystems. Models were built on long‐term, publicly available water quality and meteorology time series collected by the National Estuarine Research Reserve monitoring network for two contrasting ecosystems representing freshwater and brackish estuaries. We found that accounting for temporal dependence when splitting data into training and testing subsets was key for avoiding over‐estimation of model predictive power. In addition, variable selection, the ratio of training to testing data, and to a lesser degree, variables per split and number of trees, were significant parameters for optimizing RF goodness‐of‐fit. We also explored how model parameter decisions influenced interpretation of the relative importance of predictors to the model, and model predictor‐dependent variable relationships, with results suggesting that both data structure and model parameterization influence these factors. Because much of the current RF literature is written for the computational and statistical science communities, the primary goal of this study is to provide guidelines for aquatic scientists new to machine learning to apply RF techniques appropriately to aquatic biogeochemical datasets.

54 ENVIRONMENTAL SCIENCES↗

Machine-Learning Assisted Identification of Battery Life Models

Predictive battery life models are commonly utilized to extrapolate degradation trends observed during accelerated aging tests for simulation of degradation in real-world applications. Thus, fitting accelerated aging data as accurately as possible and with low uncertainty is crucial for making believable projections of battery lifetime, but it is challenging to identify algebraic expressions that accurately fit multivariate degradation trends. A review of models published in literature reveal some common expressions for fitting calendar aging data, which is only dependent on temperature and state-of-charge, but no consistency across many models for fitting cycle aging data, indicating the need for a statistically rigorous data driven approach for developing empirical models. This talk will describe a machine-learning assisted method for identification of predictive battery life models utilizing bilevel optimization and symbolic regression. Bilevel optimization with cross-validation is used to statistically determine cell- and stress-dependent model parameters, while symbolic regression identifies both linear and multiplicative candidate expressions to predict stress-dependent degradation rates by selecting low-order subsets of features from a generated feature library. Because model expressions are identified empirically, it is crucial to ensure resulting models behave according to physical expectations, so the stability of models for interpolation or extrapolation is interrogated qualitatively through simulation and quantitatively through cross-validation and uncertainty quantification via bootstrap resampling. This model identification approach substantially improves upon models identified purely using expert judgement in terms of both accuracy and uncertainty. Model simulation and validation is then conducted by deriving a state-equation form of the predictive model, enabling simulation of battery aging under dynamic stresses. This enables validation of the predictive battery model on lab-based tests with varying conditions or on drive-cycle or application-cycle testing protocols. Parameter uncertainty can be carried forward into model simulation, giving lifetime estimates and confidence windows for cell- or system-level lifetime. The financial impact of battery model uncertainty can be estimated by incorporating uncertainty into a technoeconomic model.

battery↗

Unconventional Wells Interference: Supervised Machine Learning for Detecting Fracture Hits

The primary objective of the study was development of a machine learning (ML)-based workflow for fracture hit (“frac hit”) detection and monitoring using shale oil-field data such as drilling surveys, production history (oil and produced water), pressure, and fracking start time and duration records. The ML method takes advantage of long short-term memory (LSTM) and multilayer perceptron (MLP) neural networks to identify the frac hits due to hydraulic communication between the fracking child well(s) and the producing parent well(s) within the same pad (intra-pad interaction) and/or on different pads (inter-pad interaction). It utilizes time series of pressure and production data from within a pad and from adjacent pads. The workflow can capture time variable features of frac hits when the model architecture is deep and wide enough, with enough trainable parameters for deep learning and feature extraction, as demonstrated in this paper by using training and testing subsets of the field data from selected neighboring pads with over a couple of hundred wells. The study was focused on frac-hit interaction among paired wells and demonstrated that the ML model, once trained, can predict the frac-hit probability.

58 GEOSCIENCES↗

Parallel variable selection for effective performance prediction

Large data analysis problems often involve a large number of variables, and the corresponding analysis algorithms may examine all variable combinations to find the optimal solution. For example, to model the time required to complete a scientific workflow, we need to consider the impact of dozens of parameters. To reduce the model building time and reduce the likelihood of overfitting, we look to variable selection methods to identify the critical variables for the performance model. In this work, we create a combination of variable selection and performance prediction methods that is as effective as the exhaustive search approach when the exhaustive search could be completed in a reasonable amount of time. To handle the cases where the exhaustive search is too time consuming, we develop the parallelized variable selection algorithm. Additionally, we develop a parallel grouping mechanism that further reduces the variable selection time by 70%.As a case study, we exercise the variable selection technique with the performance measurement data from the Palomar Transient Factory (PTF) workflow. The application scientists have determined that about 50 variables and parameters are important to the performance of the workflows. Our tests show that the Sequential Backward Selection algorithm is able to approximate the optimal subset relatively quickly. By reducing the number of variables used to build the model from 50 to 4, we are able to maintain the prediction quality while reducing the model building time by a factor of 6. Using the parallelization and grouping techniques we developed in this work, the variable selection process was reduced from over 18 hours to 15 minutes while ending up with the same variable subset.

Wang, J↗

Test and characterization of 400 Hamamatsu R5912-MOD photomultiplier tubes for the ICARUS T600 detector

ICARUS T600 will be operated as far detector of the Short Baseline Neutrino program at Fermilab (U.S.A.), which foresees three liquid argon time projection chambers along the Booster Neutrino Beam line to search for a LSND-like sterile neutrino signal. The detector employs 360 photomultiplier tubes, Hamamatsu model R5912-MOD, suitable for cryogenic applications. A total of 400 PMTs were procured from Hamamatsu and tested at room temperature to evaluate the performance of the devices and their compliance to detect the liquid argon scintillation light in the T600 detector. Furthermore 60 units were also characterized at cryogenic temperature, in liquid argon bath, to evaluate any parameter variation which could affect the scintillation light detection. All the tested PMTs were found to comply with the requirements of ICARUS T600 and a subset of 360 specimens was selected for the final installation in the detector.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗