Physics Commons^™

Predicting Biomolecular Properties And Interactions Using Numerical, Statistical And Machine Learning Methods, Elyssa Sliheet

Mathematics Theses and Dissertations

We investigate machine learning and electrostatic methods to predict biophysical properties of proteins, such as solvation energy and protein ligand binding affinity, for the purpose of drug discovery/development. We focus on the Poisson-Boltzmann model and various high performance computing considerations such as parallelization schemes.

Accelerating Markov Chain Monte Carlo Sampling With Diffusion Models, N. T. Hunt-Smith, W. Melnitchouk, F. Ringer, N. Sato, A. W. Thomas, M. J. White

Physics Faculty Publications

Global fits of physics models require efficient methods for exploring high-dimensional and/or multimodal posterior functions. We introduce a novel method for accelerating Markov Chain Monte Carlo (MCMC) sampling by pairing a Metropolis-Hastings algorithm with a diffusion model that can draw global samples with the aim of approximating the posterior. We briefly review diffusion models in the context of image synthesis before providing a streamlined diffusion model tailored towards low-dimensional data arrays. We then present our adapted Metropolis-Hastings algorithm which combines local proposals with global proposals taken from a diffusion model that is regularly trained on the samples produced during the …

Faster, Cheaper, And Better Cfd: A Case For Machine Learning To Augment Reynolds-Averaged Navier-Stokes, John Peter Romano Ii

Mechanical & Aerospace Engineering Theses & Dissertations

In recent years, the field of machine learning (ML) has made significant advances, particularly through applying deep learning (DL) algorithms and artificial intelligence (AI). The literature shows several ways that ML may enhance the power of computational fluid dynamics (CFD) to improve its solution accuracy, reduce the needed computational resources and reduce overall simulation cost. ML techniques have also expanded the understanding of underlying flow physics and improved data capture from experimental fluid dynamics.

This dissertation presents an in-depth literature review and discusses ways the field of fluid dynamics has leveraged ML modeling to date. The author selects and describes …

Compatibility Of Clique Clustering Algorithm With Dimensionality Reduction, Ug ̆Ur Madran, Duygu Soyog ̆Lu

Applied Mathematics & Information Sciences

In our previous work, we introduced a clustering algorithm based on clique formation. Cliques, the obtained clusters, are constructed by choosing the most dense complete subgraphs by using similarity values between instances. The clique algorithm successfully reduces the number of instances in a data set without substantially changing the accuracy rate. In this current work, we focused on reducing the number of features. For this purpose, the effect of the clique clustering algorithm on dimensionality reduction has been analyzed. We propose a novel algorithm for support vector machine classification by combining these two techniques and applying different strategies by differentiating …

Using Deep Neural Networks To Classify Astronomical Images, Andrew D. Macpherson

Honors Projects

As the quantity of astronomical data available continues to exceed the resources available for analysis, recent advances in artificial intelligence encourage the development of automated classification tools. This paper lays out a framework for constructing a deep neural network capable of classifying individual astronomical images by describing techniques to extract and label these objects from large images.

U-No: U-Shaped Neural Operators, Md Ashiqur Rahman, Zachary E Ross, Kamyar Azizzadenesheli

Department of Computer Science Faculty Publications

Neural operators generalize classical neural networks to maps between infinite-dimensional spaces, e.g., function spaces. Prior works on neural operators proposed a series of novel methods to learn such maps and demonstrated unprecedented success in learning solution operators of partial differential equations. Due to their close proximity to fully connected architectures, these models mainly suffer from high memory usage and are generally limited to shallow deep learning models. In this paper, we propose U-shaped Neural Operator (U-NO), a U-shaped memory enhanced architecture that allows for deeper neural operators. U-NOs exploit the problem structures in function predictions and demonstrate fast training, data …

Patch-Wise Training With Convolutional Neural Networks To Synthetically Upscale Cfd Simulations, John P. Romano, Alec C. Brodeur, Oktay Baysal

Mechanical & Aerospace Engineering Faculty Publications

This paper expands the authors’ prior work[1], which focuses on developing a convolutional neural network (CNN) model capable of mapping time-averaged, unsteady Reynold’s-averaged Navier-Stokes (URANS) simulations to higher resolution results informed by time-averaged detached eddy simulations (DES). The authors present improvements over the prior CNN autoencoder model that result from hyperparameter optimization, increased data set augmentation through the adoption of a patch-wise training approach, and the predictions of primitive variables rather than vorticity magnitude. The training of the CNN model developed in this study uses the same URANS and DES simulations of a transonic flow around several NACA 4-digit airfoils …

Machine Learning-Based Jet And Event Classification At The Electron-Ion Collider With Applications To Hadron Structure And Spin Physics, Kyle Lee, James Mulligan, Mateusz Płoskoń, Felix Ringer, Feng Yuan

Physics Faculty Publications

We explore machine learning-based jet and event identification at the future Electron-Ion Collider (EIC). We study the effectiveness of machine learning-based classifiers at relatively low EIC energies, focusing on (i) identifying the flavor of the jet and (ii) identifying the underlying hard process of the event. We propose applications of our machine learning-based jet identification in the key research areas at the future EIC and current Relativistic Heavy Ion Collider program, including enhancing constraints on (transverse momentum dependent) parton distribution functions, improving experimental access to transverse spin asymmetries, studying photon structure, and quantifying the modification of hadrons and jets in …

Machine Learning Strategies For Potential Development In High-Entropy Driven Nickel-Based Superalloys, Marium Mostafiz Mou

MSU Graduate Theses

In this study, I developed Deep Learning interatomic potentials to model a multi-phase and multi-component system of Ni-based Superalloys. The system has up to three major phase constituents, namely Gamma, Gamma Prime, and Transition-metal rich Carbide. I utilized invariant scalar-based and/or equivariant, tensor-based neural network (NN) approach as implemented in DEEPMD, NEQUIP/ALLEGRO codes, respectively, and Moment Tensor Potential (MTP). For the training and validation sets, I employed the ab-initio molecular dynamics (AIMD) trajectory results and ground state DFT calculations, including the energy, force, and virial database from highly diverse compositions, temperatures, and pressures following a “High Entropy Strategy.” The Deep …

The Interaction Of Different Primary Producers And Physical And Chemical Dynamics Of An Urban Shallow Lake, Majid Sahin

Dissertations, Theses, and Capstone Projects

An artificial urban shallow lake, Prospect Park Lake (PPL), is situated on a terminal moraine in Brooklyn New York, and supplied with municipal water treated with ortho-phosphates. The constant input of the phosphate nutrient is the primary source of eutrophication in the lake. The numerous pools along the water course houses various aquatic phototrophs, which influence the water quality and the state of the system, driving conditions into favoring the survival of their species. In the first half of the dissertation, the focus of the project is on analyzing how the different primary producers in different regions of PPL affect …

A Machine Learning Approach To Denoising Particle Detector Observations In Nuclear Physics, Polykarpos Thomadakis, Angelos Angelopoulos, Gagik Gavalian, Nikos Chrisochoides

College of Sciences Posters

With the evolution in detector technologies and electronic components used in the Nuclear Physics field, experimental setups become larger and more complex. Faster electronics enable particle accelerator experiments to run with higher beam intensity, providing more interactions per time and more particles per interaction. However, the increased beam intensities present a challenge to particle detectors because of the higher amount of noise and uncorrelated signals. Higher noise levels lead to a more challenging particle reconstruction process by increasing the number of combinatorics to analyze and background signals to eliminate. On the other hand, increasing the beam intensity can provide physics …

Deeply Learning Deep Inelastic Scattering Kinematics, Markus Diefenthaler, Abdullah Farhat, Andrii Verbytskyi, Yuesheng Xu

Mathematics & Statistics Faculty Publications

We study the use of deep learning techniques to reconstruct the kinematics of the neutral current deep inelastic scattering (DIS) process in electron–proton collisions. In particular, we use simulated data from the ZEUS experiment at the HERA accelerator facility, and train deep neural networks to reconstruct the kinematic variables Q² and x. Our approach is based on the information used in the classical construction methods, the measurements of the scattered lepton, and the hadronic final state in the detector, but is enhanced through correlations and patterns revealed with the simulated data sets. We show that, with the appropriate selection …

Artificial Intelligence And Machine Learning In Optical Information Processing: Introduction To The Feature Issue, Khan Iftekharuddin, Chrysanthe Preza, Abdul Ahad S. Awwal, Michael E. Zelinski

Electrical & Computer Engineering Faculty Publications

This special feature issue covers the intersection of topical areas in artificial intelligence (AI)/machine learning (ML) and optics. The papers broadly span the current state-of-the-art advances in areas including image recognition, signal and image processing, machine inspection/vision and automotive as well as areas of traditional optical sensing, interferometry and imaging.

Modeling Of Argon Bombardment And Densification Of Low Temperature Organic Precursors Using Reactive Md Simulations And Machine Learning, Kwabena Asante-Boahen

MSU Graduate Theses

In this study, an important aspect of the synthesis process for a-BxC:Hy was systematically modeled by utilizing the Reactive Molecular Dynamics (MD) in modeling the argon bombardment from the orthocarborane molecules as the precursor. The MD simulations are used to assess the dynamics associated with the free radicals that result from the ion bombardment. By applying the Data Mining/Machine Learning analysis into the datasets generated from the large reactive MD simulations, I was able to identify and quality the kinetics of these radicals. Overall, this approach allows for a better understanding of the overall mechanism at the atomistic level of …

Countering Internet Packet Classifiers To Improve User Online Privacy, Sina Fathi-Kazerooni

Dissertations

Internet traffic classification or packet classification is the act of classifying packets using the extracted statistical data from the transmitted packets on a computer network. Internet traffic classification is an essential tool for Internet service providers to manage network traffic, provide users with the intended quality of service (QoS), and perform surveillance. QoS measures prioritize a network's traffic type over other traffic based on preset criteria; for instance, it gives higher priority or bandwidth to video traffic over website browsing traffic. Internet packet classification methods are also used for automated intrusion detection. They analyze incoming traffic patterns and identify malicious …

A Physics-Based Machine Learning Study Of The Behavior Of Interstitial Helium In Single Crystal W–Mo Binary Alloys, Adib J. Samin

Faculty Publications

In this work, the behavior of dilute interstitial helium in W–Mo binary alloys was explored through the application of a first principles-informed neural network (NN) in order to study the early stages of helium-induced damage and inform the design of next generation materials for fusion reactors. The neural network (NN) was trained using a database of 120 density functional theory (DFT) calculations on the alloy. The DFT database of computed solution energies showed a linear dependence on the composition of the first nearest neighbor metallic shell. This NN was then employed in a kinetic Monte Carlo simulation, which took into …

Sparsity And Weak Supervision In Quantum Machine Learning, Seyran Saeedi

Theses and Dissertations

Quantum computing is an interdisciplinary field at the intersection of computer science, mathematics, and physics that studies information processing tasks on a quantum computer. A quantum computer is a device whose operations are governed by the laws of quantum mechanics. As building quantum computers is nearing the era of commercialization and quantum supremacy, it is essential to think of potential applications that we might benefit from. Among many applications of quantum computation, one of the emerging fields is quantum machine learning. We focus on predictive models for binary classification and variants of Support Vector Machines that we expect to be …

Special Section Guest Editorial: Machine Learning In Optics, Jonathan Howe, Travis Axtell, Khan Iftekharuddin

Electrical & Computer Engineering Faculty Publications

This guest editorial summarizes the Special Section on Machine Learning in Optics.

Demonstration Of Visible And Near Infrared Raman Spectrometers And Improved Matched Filter Model For Analysis Of Combined Raman Signals, Alexander Matthew Atkinson

Electrical & Computer Engineering Theses & Dissertations

Raman spectroscopy is a powerful analysis technique that has found applications in fields such as analytical chemistry, planetary sciences, and medical diagnostics. Recent studies have shown that analysis of Raman spectral profiles can be greatly assisted by use of computational models with achievements including high accuracy pure sample classification with imbalanced data sets and detection of ideal sample deviations for pharmaceutical quality control. The adoption of automated methods is a necessary step in streamlining the analysis process as Raman hardware becomes more advanced. Due to limits in the architectures of current machine learning based Raman classification models, transfer from pure …

Seeing Eye To Eye: A Machine Learning Approach To Automated Saccade Analysis, Maigh Attre

Honors Scholar Theses

Abnormal ocular motility is a common manifestation of many underlying pathologies particularly those that are neurological. Dynamics of saccades, when the eye rapidly changes its point of fixation, have been characterized for many neurological disorders including concussions, traumatic brain injuries (TBI), and Parkinson’s disease. However, widespread saccade analysis for diagnostic and research purposes requires the recognition of certain eye movement parameters. Key information such as velocity and duration must be determined from data based on a wide set of patients’ characteristics that may range in eye shapes and iris, hair and skin pigmentation [36]. Previous work on saccade analysis has …

Applications Of Machine Learning In Nuclear Imaging And Radiation Detection, Shaikat Mahmood Galib

Doctoral Dissertations

"The main focus of this work is to use machine learning and data mining techniques to address some challenging problems that arise from nuclear data. Specifically, two problem areas are discussed: nuclear imaging and radiation detection. The techniques to approach these problems are primarily based on a variant of Artificial Neural Network (ANN) called Convolutional Neural Network (CNN), which is one of the most popular forms of 'deep learning' technique.

The first problem is about interpreting and analyzing 3D medical radiation images automatically. A method is developed to identify and quantify deformable image registration (DIR) errors from lung CT scans …

Machine Learning In Xenon1t Analysis, Dillon A. Davis, Rafael F. Lang, Darryl P. Masson

The Summer Undergraduate Research Fellowship (SURF) Symposium

In process of analyzing large amounts of quantitative data, it can be quite time consuming and challenging to uncover populations of interest contained amongst the background data. Therefore, the ability to partially automate the process while gaining additional insight into the interdependencies of key parameters via machine learning seems quite appealing. As of now, the primary means of reviewing the data is by manually plotting data in different parameter spaces to recognize key features, which is slow and error prone. In this experiment, many well-known machine learning algorithms were applied to a dataset to attempt to semi-automatically identify known populations, …

Problems In Graph-Structured Modeling And Learning, James Atwood

Doctoral Dissertations

This thesis investigates three problems in graph-structured modeling and learning. We first present a method for efficiently generating large instances from nonlinear preferential attachment models of network structure. This is followed by a description of diffusion-convolutional neural networks, a new model for graph-structured data which is able to outperform probabilistic relational models and kernel-on-graph methods at node classification tasks. We conclude with an optimal privacy-protection method for users of online services that remains effective when users have poor knowledge of an adversary's behavior.

Classifying Pattern Formation In Materials Via Machine Learning, Lukasz Burzawa, Shuo Liu, Erica W. Carlson

The Summer Undergraduate Research Fellowship (SURF) Symposium

Scanning probe experiments such as scanning tunneling microscopy (STM) and atomic force microscopy (AFM) on strongly correlated materials often reveal complex pattern formation that occurs on multiple length scales. We have shown in two disparate correlated materials that the pattern formation is driven by proximity to a disorder-driven critical point. We developed new analysis concepts and techniques that relate the observed pattern formation to critical exponents by analyzing the geometry and statistics of clusters observed in these experiments and converting that information into critical exponents. Machine learning algorithms can be helpful correlating data from scanning probe experiments to theoretical models …