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Articles 43321 - 43350 of 304361

Full-Text Articles in Physical Sciences and Mathematics

Data Collection At Fifteen Selected Creeks In Support Of Shallow Water Dredging On Virginia’S Middle Peninsula - Methods & Data Report, Nicholas J. Dinapoli, Donna A. Milligan, C. Scott Hardaway Jr., Christine A. Wilcox, Cameron Green, Scott Lerberg, Eduardo J. Miles, Alex Demeo, George Brooks Sep 2021

Data Collection At Fifteen Selected Creeks In Support Of Shallow Water Dredging On Virginia’S Middle Peninsula - Methods & Data Report, Nicholas J. Dinapoli, Donna A. Milligan, C. Scott Hardaway Jr., Christine A. Wilcox, Cameron Green, Scott Lerberg, Eduardo J. Miles, Alex Demeo, George Brooks

Reports

Federal funding has been historically available for the Army Corps of Engineers for shallow draft navigation projects. However, past and recent subsidies have not provided ample funding at levels to sustain maintenance dredging for the 17 federal navigation channels on the Middle Peninsula. Further, funding for maintenance of non-federal channels has been historically neglected by the Commonwealth of Virginia until the Virginia General Assembly established the Virginia Waterway Maintenance Fund in 2018. For the past decade the Middle Peninsula Chesapeake Bay Public Access Authority, the Middle Peninsula Planning District Commission and its member jurisdictions, and the Virginia Institute of Marine …


Parrotts Creek Dredge Channel Data Report, Donna A. Milligan, C. Scott Hardaway Jr., Christine A. Wilcox, Cameron W. Green Sep 2021

Parrotts Creek Dredge Channel Data Report, Donna A. Milligan, C. Scott Hardaway Jr., Christine A. Wilcox, Cameron W. Green

Reports

Parrotts Creek is located along the Rappahannock River in Middlesex County, VA. The mouth of the creek is about 850 ft wide, but just inside the mouth of the creek, a spit extends from the upland narrowing the creek to about 300 ft before it widens again. Overall, this is a relatively short, undeveloped creek. Most of the development (wharfs, ramps, piers) occur near the mouth. Most of the more inland areas of the creek are surrounded by woodland. The federally-authorized channel was established in 1955 due to the presence of a public ramp and landing area, as well as …


Unified And Incremental Simrank: Index-Free Approximation With Scheduled Principle, Fanwei Zhu, Yuan Fang, Kai Zhang, Kevin C.-C. Chang, Hongtai Cao, Zhen Jiang, Minghui Wu Sep 2021

Unified And Incremental Simrank: Index-Free Approximation With Scheduled Principle, Fanwei Zhu, Yuan Fang, Kai Zhang, Kevin C.-C. Chang, Hongtai Cao, Zhen Jiang, Minghui Wu

Research Collection School Of Computing and Information Systems

SimRank is a popular link-based similarity measure on graphs. It enables a variety of applications with different modes of querying (e.g., single-pair, single-source and all-pair modes). In this paper, we propose UISim, a unified and incremental framework for all SimRank modes based on a scheduled approximation principle. UISim processes queries with incremental and prioritized exploration of the entire computation space, and thus allows flexible tradeoff of time and accuracy. On the other hand, it creates and shares common “building blocks” for online computation without relying on indexes, and thus is efficient to handle both static and dynamic graphs. Our experiments …


Characterization And Automatic Updates Of Deprecated Machine-Learning Api Usages, Stefanus Agus Haryono, Thung Ferdian, David Lo, Julia Lawall, Lingxiao Jiang Sep 2021

Characterization And Automatic Updates Of Deprecated Machine-Learning Api Usages, Stefanus Agus Haryono, Thung Ferdian, David Lo, Julia Lawall, Lingxiao Jiang

Research Collection School Of Computing and Information Systems

Due to the rise of AI applications, machine learning (ML) libraries, often written in Python, have become far more accessible. ML libraries tend to be updated periodically, which may deprecate existing APIs, making it necessary for application developers to update their usages. In this paper, we build a tool to automate deprecated API usage updates. We first present an empirical study to better understand how updates of deprecated ML API usages in Python can be done. The study involves a dataset of 112 deprecated APIs from Scikit-Learn, TensorFlow, and PyTorch. Guided by the findings of our empirical study, we propose …


Does Bert Understand Idioms? A Probing-Based Empirical Study Of Bert Encodings Of Idioms, Minghuan Tan, Jing Jiang Sep 2021

Does Bert Understand Idioms? A Probing-Based Empirical Study Of Bert Encodings Of Idioms, Minghuan Tan, Jing Jiang

Research Collection School Of Computing and Information Systems

Understanding idioms is important in NLP. In this paper, we study to what extent pre-trained BERT model can encode the meaning of a potentially idiomatic expression (PIE) in a certain context. We make use of a few existing datasets and perform two probing tasks: PIE usage classification and idiom paraphrase identification. Our experiment results suggest that BERT indeed can separate the literal and idiomatic usages of a PIE with high accuracy. It is also able to encode the idiomatic meaning of a PIE to some extent.


Enhancing Project Based Learning With Unsupervised Learning Of Project Reflections, Hua Leong Fwa Sep 2021

Enhancing Project Based Learning With Unsupervised Learning Of Project Reflections, Hua Leong Fwa

Research Collection School Of Computing and Information Systems

Natural Language Processing (NLP) is an area of research and application that uses computers to analyze human text. It has seen wide adoption within several industries but few studies have investigated it for use in evaluating the effectiveness of educational interventions and pedagogies. Pedagogies such as Project based learning (PBL) centers on learners solving an authentic problem or challenge which leads to knowledge creation and higher engagement. PBL also lends itself well in plugging the gap between what is taught in classrooms and applying the knowledge gained to the real working environment. In this study, we seek to investigate how …


Artificial Intelligence And Work: Two Perspectives, Steven Miller, Thomas H. Davenport Sep 2021

Artificial Intelligence And Work: Two Perspectives, Steven Miller, Thomas H. Davenport

Research Collection School Of Computing and Information Systems

One of the most important issues in contemporary societies is the impact of intelligent technologies on human work. For an empirical perspective on the issue, we recently completed 30 case studies of people collaborating with AI-enabled smart machines. Twenty-four were from North America, mostly in the US. Six were from Southeast Asia, mostly in Singapore. We compare some of our observations to one of the broadest academic examinations of the issue. In particular, we focus on our case study observations with regard to key findings from the MIT Task Force on the Work of the Future report.


A Learning And Optimization Framework For Collaborative Urban Delivery Problems With Alliances, Jingfeng Yang, Hoong Chuin Lau Sep 2021

A Learning And Optimization Framework For Collaborative Urban Delivery Problems With Alliances, Jingfeng Yang, Hoong Chuin Lau

Research Collection School Of Computing and Information Systems

The emergence of e-Commerce imposes a tremendous strain on urban logistics which in turn raises concerns on environmental sustainability if not performed efficiently. While large logistics service providers (LSPs) can perform fulfillment sustainably as they operate extensive logistic networks, last-mile logistics are typically performed by small LSPs who need to form alliances to reduce delivery costs and improve efficiency, and to compete with large players. In this paper, we consider a multi-alliance multi-depot pickup and delivery problem with time windows (MAD-PDPTW) and formulate it as a mixed-integer programming (MIP) model. To cope with large-scale problem instances, we propose a two-stage …


Holistic Prediction For Public Transport Crowd Flows: A Spatio Dynamic Graph Network Approach, Bingjie He, Shukai Li, Chen Zhang, Baihua Zheng, Fugee Tsung Sep 2021

Holistic Prediction For Public Transport Crowd Flows: A Spatio Dynamic Graph Network Approach, Bingjie He, Shukai Li, Chen Zhang, Baihua Zheng, Fugee Tsung

Research Collection School Of Computing and Information Systems

This paper targets at predicting public transport in-out crowd flows of different regions together with transit flows between them in a city. The main challenge is the complex dynamic spatial correlation of crowd flows of different regions and origin-destination (OD) paths. Different from road traffic flows whose spatial correlations mainly depend on geographical distance, public transport crowd flows significantly relate to the region’s functionality and connectivity in the public transport network. Furthermore, influenced by commuters’ time-varying travel patterns, the spatial correlations change over time. Though there exist many works focusing on either predicting in-out flows or OD transit flows of …


Adversarial Attacks And Mitigation For Anomaly Detectors Of Cyber-Physical Systems, Yifan Jia, Jingyi Wang, Christopher M. Poskitt, Sudipta Chattopadhyay, Jun Sun, Yuqi Chen Sep 2021

Adversarial Attacks And Mitigation For Anomaly Detectors Of Cyber-Physical Systems, Yifan Jia, Jingyi Wang, Christopher M. Poskitt, Sudipta Chattopadhyay, Jun Sun, Yuqi Chen

Research Collection School Of Computing and Information Systems

The threats faced by cyber-physical systems (CPSs) in critical infrastructure have motivated research into a multitude of attack detection mechanisms, including anomaly detectors based on neural network models. The effectiveness of anomaly detectors can be assessed by subjecting them to test suites of attacks, but less consideration has been given to adversarial attackers that craft noise specifically designed to deceive them. While successfully applied in domains such as images and audio, adversarial attacks are much harder to implement in CPSs due to the presence of other built-in defence mechanisms such as rule checkers (or invariant checkers). In this work, we …


Publication-Driven Research Experience For Undergraduates (Reu) Program In Optics And Photonics In The Philippines Using Circuit Analogue-Based Research Experiments, Benjamin Dingel, Clint Dominic Bennett Sep 2021

Publication-Driven Research Experience For Undergraduates (Reu) Program In Optics And Photonics In The Philippines Using Circuit Analogue-Based Research Experiments, Benjamin Dingel, Clint Dominic Bennett

Physics Faculty Publications

We summarize a unique publication-driven Research Experience for Undergraduates program in optics/photonics that uses electronic circuit analogue-based research to strengthen students’ engagement in research. At present, we have published 4 journal and conference papers.


A Geometric Model For Real And Complex Differential K-Theory, Matthew T. Cushman Sep 2021

A Geometric Model For Real And Complex Differential K-Theory, Matthew T. Cushman

Dissertations, Theses, and Capstone Projects

We construct a differential-geometric model for real and complex differential K-theory based on a smooth manifold model for the K-theory spectra defined by Behrens using spaces of Clifford module extensions. After writing representative differential forms for the universal Pontryagin and Chern characters we transgress these forms to all the spaces of the spectra and use them to define an abelian group structure on maps up to an equivalence relation that refines homotopy. Finally we define the differential K-theory functors and verify the axioms of Bunke-Schick for a differential cohomology theory.


Novel Hybrid Resampling Algorithms For Parallel/Distributed Particle Filters, Xudong Zhang Sep 2021

Novel Hybrid Resampling Algorithms For Parallel/Distributed Particle Filters, Xudong Zhang

Dissertations, Theses, and Capstone Projects

Particle filters, also known as sequential Monte Carlo (SMC) methods, use the Bayesian inference and the stochastic sampling technique to estimate the states of dynamic systems from given observations. Parallel/Distributed particle filters were introduced to improve the performance of sequential particle filters by using multiple processing units (PUs). The classical resampling algorithm used in parallel/distributed particle filters is a centralized scheme, called centralized resampling, which needs a central unit (CU) to serve as a hub for data transfers. As a result, the centralized resampling procedures produce extra communication costs, which lowers the speedup factors in parallel computing. Even though some …


Carbon And Nitrogen Dynamics Of A Lagoon Salt Marsh In Davenport, California, Mark D. Gormley Sep 2021

Carbon And Nitrogen Dynamics Of A Lagoon Salt Marsh In Davenport, California, Mark D. Gormley

Dissertations, Theses, and Capstone Projects

Wetlands are complex environments that play a critical role in regulating the global biogeochemical cycle of carbon (C) and nitrogen (N). Wetlands are critical contributors to global climate change and atmospheric chemistry since they store as much as 33% of the world’s soil organic carbon (SOC), release more than 20% of the atmospheric methane (CH4), and produce nitrous oxide (N2O), an extremely potent greenhouse gas (GHG). Despite the enormous radiative forcing potential of carbon dioxide (CO2), CH4 and N2O derived from wetlands, uncertainties over the rates of C sequestration and GHG …


Solving Multiple Inference In Graphical Models, Cong Chen Sep 2021

Solving Multiple Inference In Graphical Models, Cong Chen

Dissertations, Theses, and Capstone Projects

For inference problems in graphical models, much effort has been directed at algorithms for obtaining one single optimal prediction. In practice, the data is often noisy or incomplete, which makes one single optimal solution unreliable. To address this problem, multiple Inference is proposed to find several best solutions, M-Best, where multiple hypotheses are preferred for advanced reasoning. People use oracle accuracy as an evaluation criterion expecting one of the solutions has high accuracy with the ground truth. It has been shown that it is beneficial for the top solutions to be diverse. Approaches for solving diverse multiple inference are proposed …


Representing The Derivative Of Trace Of Holonomy, Jeffrey Peter Kroll Sep 2021

Representing The Derivative Of Trace Of Holonomy, Jeffrey Peter Kroll

Dissertations, Theses, and Capstone Projects

Trace of holonomy around a fixed loop defines a function on the space of unitary connections on a hermitian vector bundle over a Riemannian manifold. Using the derivative of trace of holonomy, the loop, and a flat unitary connection, a functional is defined on the vector space of twisted degree 1 cohomology classes with coefficients in skew-hermitian bundle endomorphisms. It is shown that this functional is obtained by pairing elements of cohomology with a degree 1 homology class built directly from the loop and equipped with a flat section obtained from the variation of holonomy around the loop. When the …


Developing Dynamical Probes Of Quantum Spin Liquids Inspired By Techniques From Spintronics, Joshua Aftergood Sep 2021

Developing Dynamical Probes Of Quantum Spin Liquids Inspired By Techniques From Spintronics, Joshua Aftergood

Dissertations, Theses, and Capstone Projects

We theoretically study low dimensional insulating spin systems using spin fluctuations as a probe of the spin dynamics. In some systems, low dimensionality in conjunction with other quantum fluctuation enhancing effects impedes spontaneous generation of long range magnetic ordering down to zero absolute temperature. In particular, we focus on exotic spin systems hosting mobile, fractionalized spin excitations above their ground state, and ultimately show that techniques already commonplace in spintronics can be utilized in the context of quantum magnetism to develop probes of exotic ground states.

We initially consider quantum spin chains (QSCs), and examine a system of two exchange-coupled …


Differentiability Of The Liouville Map Via Geodesic Currents, Xinlong Dong Sep 2021

Differentiability Of The Liouville Map Via Geodesic Currents, Xinlong Dong

Dissertations, Theses, and Capstone Projects

For a conformally hyperbolic Riemann surface, the Teichmüller space is the space of quasiconformal maps factored by an equivalence relation, and it is a complex Banach manifold. The space of geodesic currents endowed with the uniform weak* topology is a subset of a Fréchet space of Hölder distributions. We introduce an appropriate topology on the space of Hölder distributions and this new topology coincides with the uniform weak* topology on the space of geodesic currents. The Liouville map of the Teichmüller space becomes differentiable in the Fréchet sense. In particular, the derivative of Liouville currents exists and belongs to the …


Detecting Stance On Covid-19 Vaccine In A Polarized Media, Rodica Ceslov Sep 2021

Detecting Stance On Covid-19 Vaccine In A Polarized Media, Rodica Ceslov

Dissertations, Theses, and Capstone Projects

The growing polarization in the United States has been widely reported. Media coverage plays an important role in shaping public opinion and influences public debates on complex and unfamiliar topics. There are some benefits to individuals and society from political polarization and conflict between opposing viewpoints. However, recent research has primarily highlighted the negative consequences of polarization which reached an all-time high. One such topic is the Covid-19 vaccine which was developed in record time, and the public learned about its safety and possible risks through the media coverage.

In this capstone, we examine U.S. news media coverage on the …


Synthesis, Characterization And Applications Of Europium Based Perovskite Oxide Nanoparticles, Nasim Farahmand Sep 2021

Synthesis, Characterization And Applications Of Europium Based Perovskite Oxide Nanoparticles, Nasim Farahmand

Dissertations, Theses, and Capstone Projects

The synthesis and characterization of nanocrystalline transition and rare-earth metal oxides have been studied widely over the past years. These materials possess unique physical, chemical, magnetic and dielectric properties which make them potential candidates for a wide range of applications such as electronics, energy storage and photocatalysis. There are a number of synthesis methods for preparing these materials, where most of them require stringent conditions such as high pressure and high temperature. However, in this study, a modified sol-gel synthesis has been used with a lower calcination temperature to make uniform nanocrystals of the transition/rare-earth metal oxide family. The focus …


Automated Code Engine For Tensor Hypercontraction: Derivation, Optimization And Implementation Of Rank-Reduced Coupled Cluster Theories, Yao Zhao Sep 2021

Automated Code Engine For Tensor Hypercontraction: Derivation, Optimization And Implementation Of Rank-Reduced Coupled Cluster Theories, Yao Zhao

Dissertations, Theses, and Capstone Projects

The ultimate goal of electronic structure theory is solving the electronic Schr¨odinger Equation. However, even accurate approximations of solving Schr¨odinger Equation, such as high order coupled cluster theories, require computational efforts that are too demanding to be applied on large chemical systems. This thesis tackles the problem of curse of dimensionality: how to reduce the time complexity of high-accuracy coupled cluster methods in order to accelerate computations of molecular energy. On one hand, we believe that low-rank approximation (i.e. Tensor HyperContraction) of high-order tensors appearing in coupled cluster theory is a promising way to achieve rank-reduced coupled cluster theory. On …


Don't Sell Them Short, There's More To Bacterial Natural Products Than Antibiotics, Alison Clare Domzalski Sep 2021

Don't Sell Them Short, There's More To Bacterial Natural Products Than Antibiotics, Alison Clare Domzalski

Dissertations, Theses, and Capstone Projects

Recent genomic studies of microbiomes have revealed an overwhelming number of biosynthetic genes of unknown function. Most of these “cryptic” biosynthetic genes are not expressed in laboratory monocultures of individual microbes. Thus, there remains tremendous untapped potential for natural products discovery. Here we employ mixed microbial culture (MMC) as a simple yet powerful approach to awaken cryptic biosynthetic gene clusters. Our preliminary studies demonstrated that arrays of metabolites could be induced in MMCs upon environmental cues, such as surface adhesion. Using this system, we have screened, identified, and isolated bioactive bacterial metabolites, which were characterized structurally and biologically. Of the …


Topological Classical Wave Systems With Modulations, Interactions, And Higher-Order Topological States, Mengyao Li Sep 2021

Topological Classical Wave Systems With Modulations, Interactions, And Higher-Order Topological States, Mengyao Li

Dissertations, Theses, and Capstone Projects

Topological phases in classical wave systems, such as photonic and acoustic, have been actively investigated and applied for wave guiding, lasing, and numerous other novel phenomena and device applications Topological phase transitions enable robust boundary states, and the field has been broadening recently into a vast variety of systems with temporal modulations and interactions. Floquet modulation, for example, is the modulation applied periodically in time which may break symmetries and leads to novel topological phases.

Introducing non-Hermitian Floquet modulation enables more interesting phenomena including bandgap in imaginary part of the spectrum and gainy/lossy topological edge states with complex energy values. …


Adversarial Training For Skill Learning In A Mobile Robot, Todd W. Flyr Sep 2021

Adversarial Training For Skill Learning In A Mobile Robot, Todd W. Flyr

Dissertations, Theses, and Capstone Projects

Machine Learning in mobile robotics is sometimes hampered by the difficulties associated with the creation of a large corpus of labeled data that most neural network based learning algorithms demand. In recent years, advances in the field of machine learning have been facilitated via the creation of large collaboratively-created labeled training datasets that researchers can use as the basis for experiments to validate and improve their candidate neural network architectures. For the field of robotics, however, tasks are so disparate and the physical devices so varied that in most cases the creation of collaborative benchmark datasets are impractical. Obtaining data …


Diffraction-Based Studies Of Magneto- And Baro-Caloric Materials, Steven P. Vallone Sep 2021

Diffraction-Based Studies Of Magneto- And Baro-Caloric Materials, Steven P. Vallone

Dissertations, Theses, and Capstone Projects

The field of calorics represents a class of materials that offer the potential for solid-state cooling and heating, and, given the global climate crisis, comprise a necessary and active area of research. A clear and thorough understanding of their internal structural interactions and their external response to the environment is necessary for overall progress in the field, as accurate theoretical modeling and efficient materials design for devices both depend on this information. Through analysis of x-ray and neutron diffraction, the atomic order and disorder that drives these interactions is revealed. This dissertation focuses on diffraction studies concerning representative samples from …


Development Of An Lcms Analytical Method With Applicability To Determination Of Trace Level Explosives In Environmental Waters, Cristina I. Veresmortean Sep 2021

Development Of An Lcms Analytical Method With Applicability To Determination Of Trace Level Explosives In Environmental Waters, Cristina I. Veresmortean

Dissertations, Theses, and Capstone Projects

Traces of explosives and their degradation products present in explosives contaminated sites from military sources, such as training facilities, impose a great concern over the public health and our eco-system. This work is centered around finding an efficient way to extraction of these chemicals from water samples and their analysis using advanced separation technology: LC-MS/MS Shimadzu Prominence 8050 and AB Sciex Trap 4000 LC-MS/MS. Different extraction methods will be proposed, along with chromatographic and mass spectroscopy method development. Dependent on the target analyte polarity, thermal degradation, solubility and type of matrix, an appropriate method of analysis will be established. The …


Molecular Dynamics Simulations Of Self-Assemblies In Nature And Nanotechnology, Phu Khanh Tang Sep 2021

Molecular Dynamics Simulations Of Self-Assemblies In Nature And Nanotechnology, Phu Khanh Tang

Dissertations, Theses, and Capstone Projects

Nature usually divides complex systems into smaller building blocks specializing in a few tasks since one entity cannot achieve everything. Therefore, self-assembly is a robust tool exploited by Nature to build hierarchical systems that accomplish unique functions. The cell membrane distinguishes itself as an example of Nature’s self-assembly, defining and protecting the cell. By mimicking Nature’s designs using synthetically designed self-assemblies, researchers with advanced nanotechnological comprehension can manipulate these synthetic self-assemblies to improve many aspects of modern medicine and materials science. Understanding the competing underlying molecular interactions in self-assembly is always of interest to the academic scientific community and industry. …


Connecting Communities To Coastal Resilience: Enhancing Sustainability Through Public Participation In Salt Marsh Management And Restoration In Suffolk County, Ny, Jennifer L. Mcgivern Sep 2021

Connecting Communities To Coastal Resilience: Enhancing Sustainability Through Public Participation In Salt Marsh Management And Restoration In Suffolk County, Ny, Jennifer L. Mcgivern

Dissertations, Theses, and Capstone Projects

Coastal resiliency is becoming significantly more critical to the livelihood of coastal communities as the frequency and intensity of storm events increases and is exacerbated by rising sea levels due to climate change. In October 2012 Superstorm Sandy impacted the New York-New Jersey area costing over $70 billion in storm damages and 147 lives lost, as storm surges surpassed record highs for the region. Protruding more than 100 miles into the Atlantic Ocean with over 1,000 miles of shoreline, Long Island is particularly vulnerable to the increasingly ferocious and numerous storms as well as the rising sea levels that climate …


Wave Excitation And Dynamics In Disordered Systems, Yiming Huang Sep 2021

Wave Excitation And Dynamics In Disordered Systems, Yiming Huang

Dissertations, Theses, and Capstone Projects

This thesis presents studies of the field and energy excited in disordered systems as well as the dynamics of scattering.

Dynamic and steady state aspects of wave propagation are deeply connected in lossless open systems in which the scattering matrix is unitary. There is then an equivalence among the energy excited within the medium through all channels, the Wigner time delay, which is the sum of dwell times in all channels coupled to the medium, and the density of states. But these equivalences fall away in the presence of material loss or gain. In this paper, we use microwave measurements, …


Monte Carlo, Molecular Dynamics And Network Analysis Of The Gramicidin Water Channel And Proton Transfer Pathways To Qb In Photosynthetic Reaction Centers, Yingying Zhang Sep 2021

Monte Carlo, Molecular Dynamics And Network Analysis Of The Gramicidin Water Channel And Proton Transfer Pathways To Qb In Photosynthetic Reaction Centers, Yingying Zhang

Dissertations, Theses, and Capstone Projects

Water molecules play a key role in all biochemical processes. They help define the shape of proteins, and they are reactant or product in many reactions and are released as ligands are bound. They facilitate transfer of protons through transmembrane proton channel, pump and transporter proteins. Continuum electrostatics (CE) force fields such as used in MCCE (Multi-Conformation Continuum Electrostatics) capture electrostatic interactions in biomolecules with an implicit solvent, to give the averaged solvent water equilibrium properties. Hybrid CE methods can use explicit water molecules within the protein surrounded by implicit solvent. These hybrid methods permit the study of explicit hydrogen …