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Molecular Dynamics Simulation of Complex Reactivity with the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) Software Package

Simulating chemically reactive phenomena such as proton transport on nanosecond to microsecond and beyond time scales is a challenging task. Ab initio methods are unable to currently access these time scales routinely, and traditional molecular dynamics methods feature fixed bonding arrangements that cannot account for changes in the system’s bonding topology. The Multiscale Reactive Molecular Dynamics (MS-RMD) method, as implemented in the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) software package for the LAMMPS molecular dynamics code, offers a method to routinely sample longer time scale reactive simulation data with statistical precision. RAPTOR may also be interfaced with enhanced sampling methods to drive simulations toward the analysis of reactive rare events, and a number of collective variables (CVs) have been developed to facilitate this. Key advances to this methodology, including GPU acceleration efforts and novel CVs to model water wire formation are reviewed, along with recent applications of the method which demonstrate its versatility and robustness.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Solid-phase sampling device and methods for point-source sampling of polar organic analytes

Sampling devices for sampling an aqueous source (e.g., field testing of ground water) for multiple different analytes are described. Devices include a solid phase extraction component for retention of a wide variety of targeted analytes. Devices include analyte derivatization capability for improved extraction of targeted analytes. Thus, a single device can be utilized to examine a sample source for a wide variety of analytes. Devices also include an isotope dilution capability that can prevent error introduction to the sample analysis and can correct for sample loss and degradation from the point of sampling until analysis as well as correction for incomplete or poor derivatization reactions. The devices can be field-deployable and rechargeable.

Boggess, Andrew J.↗

Soil Water Retention and Hydraulic Conductivity Data and Model at Trail Creek in Taylor River Watershed, Colorado 2024-2025

This data package includes soil water retention and hydraulic conductivity data and model fitting results from measurements of ex-situ soil samples and in-situ soil sensors near Trail Creek. Soil water retention curves (SWRC) characterize soil water content as a function of soil water potential. SWRC depends on soil texture and pore structure and can be used to describe the constraints on biogeochemical processes in terms of soil water availability. In this data package, the sample identification follows the format TR-X-Y, where TR refers to Trail Creek, X is the treatment block identifier, and Y is the location identifier. Specifically, TR-ASCC1 is the control treatment block under the Adaptive Silviculture for Climate Change (ASCC) project, and TR-ASCC2 is the clear-cut treatment block. TR-ASCC-EHSn is associated with ecohydrology sites under the East-Taylor Watershed Community Observatory Sites directory, and TR-ASCC-ERTn (upslope n=1) are ecohydrology sites along the electrical resistivity tomography transects. The sample and location information can be found in metadata.csv, and the data from the soil sensors will be included in a future data version when the observation period becomes sufficiently long for data analysis. Sampling and Measurements Each sample falls into one of the two sampling methods – (1) intact cores or (2) soil sensors – and one of the two measurement methods – (a) laboratory or (b) in-situ. The intact cores were measured using the laboratory methods, which include measurements of soil water potential (HYPROP & WP4C, METER), saturated (KSAT, METER) and unsaturated hydraulic conductivity (HYPROP). The in-situ method uses a pair of co-located soil sensors to measure volumetric water content (TEROS12, METER) and soil water potential (TEROS21, METER), and the hydraulic conductivity was not measured. In comparison, the laboratory methods progress from full saturation to dry conditions, and the in-situ method includes both dry-to-wet and wet-to-dry cycles. The sampling and measurement methods for each sample can be found in metadata.csv, and more information about the measurements is detailed in the Methods section below. Models Retention and hydraulic conductivity data were fitted with four van-Genuchten-type models (specified by “model_name” column in the files): (1) traditional constrained van Genuchten model (“vG_constrained”), (2) traditional unconstrained van Genuchten model (“vG_unconstrained”), (3) PDI-variant of the constrained van Genuchten model (“vG_constrained_PDI”), and (4) PDI-variant of the unconstrained van Genuchten model (“vG_unconstrained_PDI”). The difference between the constrained (1: n) and the unconstrained (2: n, m) van Genuchten models is the number of pore-size distribution parameters in the model equations, giving the unconstrained model more degrees of freedom when fitting the data. Between the traditional and the PDI-variant models, model fitting differs the most at the dry end of the measurements. The traditional models allow infinite suction at the residual water content (water content does not drop below residual water content), and the PDI-variant models enforce a soil water potential value of pF=6.8 (~ -630 MPa) at oven-dryness (water content reaches 0). The inclusion of the van-Genuchten-type models is due to their common application. If other retention models are required, users can access the data in data.csv for further data fitting. More information about the models can be found in the Methods section below. Fitting Tasks The model fitting can be categorized into three levels of tasks (specified by “fitting_task” column in the files). Level 1 (“fit_retention”) only includes retention data fitting (the only level available for the in-situ method). Level 2 (“fit_retention_conductivity”) includes both retention and hydraulic conductivity data fitting, and the saturated hydraulic conductivity (Ks, a parameter of the hydraulic conductivity functions) is fixed by the measurements from KSAT. Level 3 (“fit_retention_conductivity_Ks”) also includes both retention and hydraulic conductivity data fitting, but Ks is a fitted parameter without the constraints from KSAT measurements. Among the same retention models (e.g. vG_constrained models of the same sample), level 1 should produce the best retention data fitting. Level 2 should have the highest misfit of the retention and hydraulic conductivity data, because the retention and hydraulic conductivity functions share common model parameters, and the unsaturated hydraulic conductivity (HYPROP) data fitting is subject to Ks measured independently by KSAT. Level 3 should have mid-level misfits of the retention and hydraulic conductivity data. While level 3 fits the hydraulic conductivity data better than level 2, the fitted Ks value might be unreasonable due to the lack of constraints at the wet end of the measurements. General recommendation when using this data package: (1) Choice of sampling methods: Intact cores might suffer from sample gaps that would lead to overestimation of Ks (sample gaps can be inferred from the “soil_sample_volume” column in metadata.csv when the value is < 249). In-situ method has higher uncertainty in characterizing the wet end of the SWRC because of sensor limitations and the difficulty in reaching full saturation under natural conditions. (2) Choice of fitting tasks: When only retention data is needed, level 1 (“fit_retention”) should be prioritized. When both retention and hydraulic conductivity data are needed, level 2 (“fit_retention_conductivity”) could be prioritized. (3) Choice of models: This could depend on what the downstream models call for. If no specific model is required, model misfit could be used as a ranking criterion. Model misfit values in terms of RMSE can be found in model_parameters.csv. The following files are included in this data package: (1) metadata.csv – This file includes the general information of each sample, including location (description, geocoordinates, elevation), sampling and measurements details (method, depth, time or period, volume, instruments), and soil physical properties (bulk density, saturated hydraulic conductivity, only applicable to physical soil samples). (2) data.csv – This file includes soil water potential, volumetric water content, and unsaturated hydraulic conductivity data of each sample. Column “instrument” specifies the instrument (HYPROP, WP4C, or TEROS) used to perform the measurements. (3) model_fit.csv – This file includes soil water potential, volumetric water content, and unsaturated hydraulic conductivity fitted from the four models and three fitting tasks. Column “model_name” specifies the retention model used, and “fitting_task” specifies the level of data fitting. Missing values indicate that the variable does not apply to that fitting task. (4) model_parameters.csv – This file includes the fitted model parameters, model misfits, and conventional water content thresholds (field capacity and wilting point) from the four models and three fitting tasks. Column “model_name” specifies the retention model used, and “fitting_task” specifies the level of data fitting. Missing values indicate that the parameter does not apply to that model and/or that fitting task. (5) data_Ks.csv – This file includes the saturated hydraulic conductivity measurements from KSAT. (6) /figure/*.png – This folder includes three quick visualizations of the data, retention model fitting results and misfits, and hydraulic conductivity model fitting results, misfits, and parameters. The model fitting results are separated by samples and fitting tasks and colored by models. Zoom-in required. (7) /hyprop/*.bdhx – This folder includes proprietary hyprop files that require the free Labros SoilView-Analysis (METER) to open. Users can explore data fitting using other retention models (i.e. Brooks-Corey, Fredlund-Xing, Kosugi, bimodal models). Be aware that Ks value is pre-entered under “Fitting tab, Conductivity functions parameters” for level 2 fitting. If the value is lost, please refer to metadata.csv under “Ks” column. (8) Six file-level metadata that summarize file, header, column, and variable information of all files. This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

EARTH SCIENCE > LAND SURFACE > SOILS↗

2022 Central California Travel Study

# 2022 Central California Travel Study The 2022 Central California Travel Study collected demographic and travel pattern information to better understand household travel behavior in the state’s San Joaquin Valley region. ## Data Collection Agency The Fresno Council of Governments conducted the household travel study in collaboration with metropolitan planning organizations in Fresno, Kern, Kings, Madera, Merced, San Joaquin, Stanislaus, and Tulare counties in California. ## Survey Methodology The two-part study consisted of a survey and a travel diary. The survey gathered data on household demographic composition and typical travel behaviors. The travel diary gathered individual travel data during a specified travel period for all members of a given household. ## Travel Diary Methods Households with smartphones were encouraged to complete their travel diaries using the rMove smartphone app for up to seven consecutive days. Households without smartphones or those unwilling to participate via smartphone completed their travel diaries online (using the web-version of rMove) or by calling the survey call center. These households reported travel for one day (Tuesday, Wednesday, or Thursday). ## Recruitment Sampling Methods The majority of the recruitment was conducted via address-based sampling, a type of probability sampling, with a focus on reaching county-level targets in collaboration with metropolitan planning organizations in the region. Supplemental sampling methods, primarily non-probability, were employed during all waves of data collection to improve survey representation. The supplemental sample included targeted outreach to hard-to-survey populations via transit rider email lists; local housing authorities; Nichols Research, a California-based market research firm; and the Ipsos™ KnowledgePanel, an online random probability panel. See the documentation for more information about sampling and weighting. ## Survey Records, Data, and Documentation In total, 7,406 households completed 19,084 surveys representing 150,012 trips across 42,567 person-days.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

2022 Central California Travel Study

# 2022 Central California Travel Study The 2022 Central California Travel Study collected demographic and travel pattern information to better understand household travel behavior in the state’s San Joaquin Valley region. ## Data Collection Agency The Fresno Council of Governments conducted the household travel study in collaboration with metropolitan planning organizations in Fresno, Kern, Kings, Madera, Merced, San Joaquin, Stanislaus, and Tulare counties in California. ## Survey Methodology The two-part study consisted of a survey and a travel diary. The survey gathered data on household demographic composition and typical travel behaviors. The travel diary gathered individual travel data during a specified travel period for all members of a given household. ## Travel Diary Methods Households with smartphones were encouraged to complete their travel diaries using the rMove smartphone app for up to seven consecutive days. Households without smartphones or those unwilling to participate via smartphone completed their travel diaries online (using the web-version of rMove) or by calling the survey call center. These households reported travel for one day (Tuesday, Wednesday, or Thursday). ## Recruitment Sampling Methods The majority of the recruitment was conducted via address-based sampling, a type of probability sampling, with a focus on reaching county-level targets in collaboration with metropolitan planning organizations in the region. Supplemental sampling methods, primarily non-probability, were employed during all waves of data collection to improve survey representation. The supplemental sample included targeted outreach to hard-to-survey populations via transit rider email lists; local housing authorities; Nichols Research, a California-based market research firm; and the Ipsos™ KnowledgePanel, an online random probability panel. See the documentation for more information about sampling and weighting. ## Survey Records, Data, and Documentation In total, 7,406 households completed 19,084 surveys representing 150,012 trips across 42,567 person-days.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

2022 Central California Travel Study

# 2022 Central California Travel Study The 2022 Central California Travel Study collected demographic and travel pattern information to better understand household travel behavior in the state’s San Joaquin Valley region. ## Data Collection Agency The Fresno Council of Governments conducted the household travel study in collaboration with metropolitan planning organizations in Fresno, Kern, Kings, Madera, Merced, San Joaquin, Stanislaus, and Tulare counties in California. ## Survey Methodology The two-part study consisted of a survey and a travel diary. The survey gathered data on household demographic composition and typical travel behaviors. The travel diary gathered individual travel data during a specified travel period for all members of a given household. ## Travel Diary Methods Households with smartphones were encouraged to complete their travel diaries using the rMove smartphone app for up to seven consecutive days. Households without smartphones or those unwilling to participate via smartphone completed their travel diaries online (using the web-version of rMove) or by calling the survey call center. These households reported travel for one day (Tuesday, Wednesday, or Thursday). ## Recruitment Sampling Methods The majority of the recruitment was conducted via address-based sampling, a type of probability sampling, with a focus on reaching county-level targets in collaboration with metropolitan planning organizations in the region. Supplemental sampling methods, primarily non-probability, were employed during all waves of data collection to improve survey representation. The supplemental sample included targeted outreach to hard-to-survey populations via transit rider email lists; local housing authorities; Nichols Research, a California-based market research firm; and the Ipsos™ KnowledgePanel, an online random probability panel. See the documentation for more information about sampling and weighting. ## Survey Records, Data, and Documentation In total, 7,406 households completed 19,084 surveys representing 150,012 trips across 42,567 person-days.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

2022 Central California Travel Study

# 2022 Central California Travel Study The 2022 Central California Travel Study collected demographic and travel pattern information to better understand household travel behavior in the state’s San Joaquin Valley region. ## Data Collection Agency The Fresno Council of Governments conducted the household travel study in collaboration with metropolitan planning organizations in Fresno, Kern, Kings, Madera, Merced, San Joaquin, Stanislaus, and Tulare counties in California. ## Survey Methodology The two-part study consisted of a survey and a travel diary. The survey gathered data on household demographic composition and typical travel behaviors. The travel diary gathered individual travel data during a specified travel period for all members of a given household. ## Travel Diary Methods Households with smartphones were encouraged to complete their travel diaries using the rMove smartphone app for up to seven consecutive days. Households without smartphones or those unwilling to participate via smartphone completed their travel diaries online (using the web-version of rMove) or by calling the survey call center. These households reported travel for one day (Tuesday, Wednesday, or Thursday). ## Recruitment Sampling Methods The majority of the recruitment was conducted via address-based sampling, a type of probability sampling, with a focus on reaching county-level targets in collaboration with metropolitan planning organizations in the region. Supplemental sampling methods, primarily non-probability, were employed during all waves of data collection to improve survey representation. The supplemental sample included targeted outreach to hard-to-survey populations via transit rider email lists; local housing authorities; Nichols Research, a California-based market research firm; and the Ipsos™ KnowledgePanel, an online random probability panel. See the documentation for more information about sampling and weighting. ## Survey Records, Data, and Documentation In total, 7,406 households completed 19,084 surveys representing 150,012 trips across 42,567 person-days.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

2022 Central California Travel Study

# 2022 Central California Travel Study The 2022 Central California Travel Study collected demographic and travel pattern information to better understand household travel behavior in the state’s San Joaquin Valley region. ## Data Collection Agency The Fresno Council of Governments conducted the household travel study in collaboration with metropolitan planning organizations in Fresno, Kern, Kings, Madera, Merced, San Joaquin, Stanislaus, and Tulare counties in California. ## Survey Methodology The two-part study consisted of a survey and a travel diary. The survey gathered data on household demographic composition and typical travel behaviors. The travel diary gathered individual travel data during a specified travel period for all members of a given household. ## Travel Diary Methods Households with smartphones were encouraged to complete their travel diaries using the rMove smartphone app for up to seven consecutive days. Households without smartphones or those unwilling to participate via smartphone completed their travel diaries online (using the web-version of rMove) or by calling the survey call center. These households reported travel for one day (Tuesday, Wednesday, or Thursday). ## Recruitment Sampling Methods The majority of the recruitment was conducted via address-based sampling, a type of probability sampling, with a focus on reaching county-level targets in collaboration with metropolitan planning organizations in the region. Supplemental sampling methods, primarily non-probability, were employed during all waves of data collection to improve survey representation. The supplemental sample included targeted outreach to hard-to-survey populations via transit rider email lists; local housing authorities; Nichols Research, a California-based market research firm; and the Ipsos™ KnowledgePanel, an online random probability panel. See the documentation for more information about sampling and weighting. ## Survey Records, Data, and Documentation In total, 7,406 households completed 19,084 surveys representing 150,012 trips across 42,567 person-days.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

2022 Central California Travel Study

# 2022 Central California Travel Study The 2022 Central California Travel Study collected demographic and travel pattern information to better understand household travel behavior in the state’s San Joaquin Valley region. ## Data Collection Agency The Fresno Council of Governments conducted the household travel study in collaboration with metropolitan planning organizations in Fresno, Kern, Kings, Madera, Merced, San Joaquin, Stanislaus, and Tulare counties in California. ## Survey Methodology The two-part study consisted of a survey and a travel diary. The survey gathered data on household demographic composition and typical travel behaviors. The travel diary gathered individual travel data during a specified travel period for all members of a given household. ## Travel Diary Methods Households with smartphones were encouraged to complete their travel diaries using the rMove smartphone app for up to seven consecutive days. Households without smartphones or those unwilling to participate via smartphone completed their travel diaries online (using the web-version of rMove) or by calling the survey call center. These households reported travel for one day (Tuesday, Wednesday, or Thursday). ## Recruitment Sampling Methods The majority of the recruitment was conducted via address-based sampling, a type of probability sampling, with a focus on reaching county-level targets in collaboration with metropolitan planning organizations in the region. Supplemental sampling methods, primarily non-probability, were employed during all waves of data collection to improve survey representation. The supplemental sample included targeted outreach to hard-to-survey populations via transit rider email lists; local housing authorities; Nichols Research, a California-based market research firm; and the Ipsos™ KnowledgePanel, an online random probability panel. See the documentation for more information about sampling and weighting. ## Survey Records, Data, and Documentation In total, 7,406 households completed 19,084 surveys representing 150,012 trips across 42,567 person-days.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

2022 Central California Travel Study

# 2022 Central California Travel Study The 2022 Central California Travel Study collected demographic and travel pattern information to better understand household travel behavior in the state’s San Joaquin Valley region. ## Data Collection Agency The Fresno Council of Governments conducted the household travel study in collaboration with metropolitan planning organizations in Fresno, Kern, Kings, Madera, Merced, San Joaquin, Stanislaus, and Tulare counties in California. ## Survey Methodology The two-part study consisted of a survey and a travel diary. The survey gathered data on household demographic composition and typical travel behaviors. The travel diary gathered individual travel data during a specified travel period for all members of a given household. ## Travel Diary Methods Households with smartphones were encouraged to complete their travel diaries using the rMove smartphone app for up to seven consecutive days. Households without smartphones or those unwilling to participate via smartphone completed their travel diaries online (using the web-version of rMove) or by calling the survey call center. These households reported travel for one day (Tuesday, Wednesday, or Thursday). ## Recruitment Sampling Methods The majority of the recruitment was conducted via address-based sampling, a type of probability sampling, with a focus on reaching county-level targets in collaboration with metropolitan planning organizations in the region. Supplemental sampling methods, primarily non-probability, were employed during all waves of data collection to improve survey representation. The supplemental sample included targeted outreach to hard-to-survey populations via transit rider email lists; local housing authorities; Nichols Research, a California-based market research firm; and the Ipsos™ KnowledgePanel, an online random probability panel. See the documentation for more information about sampling and weighting. ## Survey Records, Data, and Documentation In total, 7,406 households completed 19,084 surveys representing 150,012 trips across 42,567 person-days.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

2022 Central California Travel Study

# 2022 Central California Travel Study The 2022 Central California Travel Study collected demographic and travel pattern information to better understand household travel behavior in the state’s San Joaquin Valley region. ## Data Collection Agency The Fresno Council of Governments conducted the household travel study in collaboration with metropolitan planning organizations in Fresno, Kern, Kings, Madera, Merced, San Joaquin, Stanislaus, and Tulare counties in California. ## Survey Methodology The two-part study consisted of a survey and a travel diary. The survey gathered data on household demographic composition and typical travel behaviors. The travel diary gathered individual travel data during a specified travel period for all members of a given household. ## Travel Diary Methods Households with smartphones were encouraged to complete their travel diaries using the rMove smartphone app for up to seven consecutive days. Households without smartphones or those unwilling to participate via smartphone completed their travel diaries online (using the web-version of rMove) or by calling the survey call center. These households reported travel for one day (Tuesday, Wednesday, or Thursday). ## Recruitment Sampling Methods The majority of the recruitment was conducted via address-based sampling, a type of probability sampling, with a focus on reaching county-level targets in collaboration with metropolitan planning organizations in the region. Supplemental sampling methods, primarily non-probability, were employed during all waves of data collection to improve survey representation. The supplemental sample included targeted outreach to hard-to-survey populations via transit rider email lists; local housing authorities; Nichols Research, a California-based market research firm; and the Ipsos™ KnowledgePanel, an online random probability panel. See the documentation for more information about sampling and weighting. ## Survey Records, Data, and Documentation In total, 7,406 households completed 19,084 surveys representing 150,012 trips across 42,567 person-days.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

2022 Central California Travel Study

# 2022 Central California Travel Study The 2022 Central California Travel Study collected demographic and travel pattern information to better understand household travel behavior in the state’s San Joaquin Valley region. ## Data Collection Agency The Fresno Council of Governments conducted the household travel study in collaboration with metropolitan planning organizations in Fresno, Kern, Kings, Madera, Merced, San Joaquin, Stanislaus, and Tulare counties in California. ## Survey Methodology The two-part study consisted of a survey and a travel diary. The survey gathered data on household demographic composition and typical travel behaviors. The travel diary gathered individual travel data during a specified travel period for all members of a given household. ## Travel Diary Methods Households with smartphones were encouraged to complete their travel diaries using the rMove smartphone app for up to seven consecutive days. Households without smartphones or those unwilling to participate via smartphone completed their travel diaries online (using the web-version of rMove) or by calling the survey call center. These households reported travel for one day (Tuesday, Wednesday, or Thursday). ## Recruitment Sampling Methods The majority of the recruitment was conducted via address-based sampling, a type of probability sampling, with a focus on reaching county-level targets in collaboration with metropolitan planning organizations in the region. Supplemental sampling methods, primarily non-probability, were employed during all waves of data collection to improve survey representation. The supplemental sample included targeted outreach to hard-to-survey populations via transit rider email lists; local housing authorities; Nichols Research, a California-based market research firm; and the Ipsos™ KnowledgePanel, an online random probability panel. See the documentation for more information about sampling and weighting. ## Survey Records, Data, and Documentation In total, 7,406 households completed 19,084 surveys representing 150,012 trips across 42,567 person-days.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

2022 Central California Travel Study

# 2022 Central California Travel Study The 2022 Central California Travel Study collected demographic and travel pattern information to better understand household travel behavior in the state’s San Joaquin Valley region. ## Data Collection Agency The Fresno Council of Governments conducted the household travel study in collaboration with metropolitan planning organizations in Fresno, Kern, Kings, Madera, Merced, San Joaquin, Stanislaus, and Tulare counties in California. ## Survey Methodology The two-part study consisted of a survey and a travel diary. The survey gathered data on household demographic composition and typical travel behaviors. The travel diary gathered individual travel data during a specified travel period for all members of a given household. ## Travel Diary Methods Households with smartphones were encouraged to complete their travel diaries using the rMove smartphone app for up to seven consecutive days. Households without smartphones or those unwilling to participate via smartphone completed their travel diaries online (using the web-version of rMove) or by calling the survey call center. These households reported travel for one day (Tuesday, Wednesday, or Thursday). ## Recruitment Sampling Methods The majority of the recruitment was conducted via address-based sampling, a type of probability sampling, with a focus on reaching county-level targets in collaboration with metropolitan planning organizations in the region. Supplemental sampling methods, primarily non-probability, were employed during all waves of data collection to improve survey representation. The supplemental sample included targeted outreach to hard-to-survey populations via transit rider email lists; local housing authorities; Nichols Research, a California-based market research firm; and the Ipsos™ KnowledgePanel, an online random probability panel. See the documentation for more information about sampling and weighting. ## Survey Records, Data, and Documentation In total, 7,406 households completed 19,084 surveys representing 150,012 trips across 42,567 person-days.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

A Comprehensive Investigation of Active Learning Strategies for Conducting Anti-Cancer Drug Screening

It is well-known that cancers of the same histology type can respond differently to a treatment. Thus, computational drug response prediction is of paramount importance for both preclinical drug screening studies and clinical treatment design. To build drug response prediction models, treatment response data need to be generated through screening experiments and used as input to train the prediction models. In this study, we investigate various active learning strategies of selecting experiments to generate response data for the purposes of (1) improving the performance of drug response prediction models built on the data and (2) identifying effective treatments. Here, we focus on constructing drug-specific response prediction models for cancer cell lines. Various approaches have been designed and applied to select cell lines for screening, including a random, greedy, uncertainty, diversity, combination of greedy and uncertainty, sampling-based hybrid, and iteration-based hybrid approach. All of these approaches are evaluated and compared using two criteria: (1) the number of identified hits that are selected experiments validated to be responsive, and (2) the performance of the response prediction model trained on the data of selected experiments. The analysis was conducted for 57 drugs and the results show a significant improvement on identifying hits using active learning approaches compared with the random and greedy sampling method. Active learning approaches also show an improvement on response prediction performance for some of the drugs and analysis runs compared with the greedy sampling method.

60 APPLIED LIFE SCIENCES↗

Methods to Evaluate Subcolumn Profiles Based on Two-Point Diagnostics

In atmospheric models, stochastic generation of subgrid-scale profiles or “subcolumns” has been used for a variety of purposes. Such subcolumns can be generated from subgrid probability density functions (PDFs) at different vertical levels, when such PDFs are available. To do so, the generator needs to decide how strongly points should be correlated in the vertical, that is, how much the values should be overlapped. This is sometimes called “PDF overlap.” To assess vertical correlation in a simplified, observable setting, here the vertical correlation of vertical velocity in subcloud layers is examined. Doppler lidar is used to evaluate the vertical profiles of vertical velocity produced by a large-eddy simulation (LES) model and the Subgrid Importance Latin Hypercube Sampler (SILHS) subcolumn generator. In order to diagnose unrealistic features in subcolumn profiles, various statistical diagnostics are examined here, including the bivariate PDF of vertical velocity at two separated points (i.e., altitudes), the two-point velocity correlation, the integral correlation length, the PDF of two-point velocity differences, and the skewness and kurtosis of two-point velocity differences. The profiles produced by LES match lidar well, except that they are too smooth at small scales. The profiles produced by SILHS exhibit sharp jumps from updraft to downdraft that are not observed in the lidar data. To reduce the generation of these unrealistically sharp jumps, the SILHS sampling method is revised. The diagnostics confirm that the revised sampling method reduces the overprediction of sharp jumps.

54 ENVIRONMENTAL SCIENCES↗

Quantum-Inspired Bayesian Sampling for Uncertainty Quantification and Machine Learning (Final Technical Report)

With increasing simulation and measurement data, machine learning and artificial intelligence have been widely used in computational decision-making of complex engineering systems. The resulting tools, such as uncertainty quantification solvers, reinforcement learning, and physics-informed machine learning, have achieved great success in critical DOE tasks such as material discovery and design, energy system modeling and control, and numerical weather and climate prediction. A core topic in scientific machine learning and artificial intelligence is Bayesian inference: given an observed data set, people want to estimate the posterior distribution of a (possibly large) number of hidden parameters. Due to the flexibility and weak assumptions, Bayesian sampling has been the mainstream Bayesian inference solvers despite the rapid progress of approximate Bayesian inference. Classical Bayesian sampling methods such as Markov-chain Monte Carlo suffer from a low-acceptance rate due to the random walk nature, therefore state-of-the-art techniques use Hamiltonian Monte Carlo and its variants to efficiently draw posterior samples in a high dimension. The key idea of Hamiltonian Monte Carlo and its variants is to simulate the Hamiltonian dynamics of a classical particle with a fixed mass, and their performance significantly degrades when the posterior distribution is highly spiky or has multiple modes. Leveraging the idea of quantum physics, this project has investigated new theory, algorithms and applications of Bayesian inference (especially Bayesian sampling). The main results include: (1) novel quantum-inspired Bayesian sampling methods that can lead to better accuracy for challenging multi-modal or spiky distributions, (2) more scalable machine learning framework leveraging tensor-compressed Bayesian inference, and (3) Bayesian and sampling approaches for verifying the robustness of continuous and binary neural networks.

97 MATHEMATICS AND COMPUTING↗

Behavioral Ensemble CLM5 Hydrological Parameter Sets

This repository contains hydrological parameter sets derived using the hybrid regionalization method for three distinct streamflow signatures: Streamflow Signatures: Q10: Represents low flow, indicating the nonexceedance probability of 0.1 for daily streamflow. Q90: Represents high flow, with a nonexceedance probability of 0.9 for daily streamflow. Qmean: Indicates the mean annual flow. Parameters for 464 CAMELS Basins: CAMELS_1000_parameters.csv: Contains 1,000 ensemble parameter sets generated using the Latin hypercube sampling method for CLM5, encompassing 15 hydrological parameters. CAMELS_q10_behavioral_parameter_num.csv: Provides the behavioral ensemble parameter sets for the Q10 streamflow signature for each basin. The associated ID number refers to entries in the CAMELS_1000_parameters.csv file. A minimum of 10 ensemble parameter sets are available for each basin. CAMELS_q90_behavioral_parameter_num.csv: Similar to the above file but for the Q90 streamflow signature. CAMELS_qmean_behavioral_parameter_num.csv: Corresponds to the Qmean streamflow signature, similar to the previous files. Parameters for 50,629 1/8° CONUS Land Grid Cells: CONUS_350_parameters.csv: Contains 350 ensemble parameter sets derived using the Latin hypercube sampling method for CLM5's 15 hydrological parameters within 1/8° CONUS land grid cells. CONUS_q10_behavioral_parameter_num.csv: Holds the behavioral ensemble parameter sets for the Q10 streamflow signature, organized for each grid cell. The ID number relates to entries in CONUS_350_parameters.csv. A minimum of 10 ensemble parameter sets are provided for each grid cell. CONUS_q90_behavioral_parameter_num.csv: Similar to the above file but focusing on the Q90 streamflow signature. CONUS_qmean_behavioral_parameter_num.csv: Corresponds to the Qmean streamflow signature, following a similar structure to the previous files.

Yan, Hongxiang↗