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- All Subjects: Machine learning
- Creators: Arizona State University
In this thesis, six experiments which were computer simulations were conducted in order to replicate the negative association between sample size and accuracy that is repeatedly found in ML literature by accounting for data leakage and publication bias. The reason why it is critical to understand why this negative association is occurring is that in published studies, there have been multiple reports that the accuracies in ML models are overoptimistic leading to cases where the results are irreproducible despite conducting multiple trials and experiments. Additionally, after replicating the negative association between sample size and accuracy, parametric curves (learning curves with the parametric function) were fitted along the empirical learning curves in order to evaluate the performance. It was found that there is a significant variance in accuracies when the sample size is small, but little to no variation when the sample size is large. In other words, the empirical learning curves with data leakage and publication bias were able to achieve the same accuracy as the learning curve without data leakage at a large sample size.
Graph neural networks (GNN) offer a potential method of bypassing the Kohn-Sham equations in density functional theory (DFT) calculations by learning both the Hohenberg-Kohn (HK) mapping of electron density to energy, allowing for calculations of much larger atomic systems and time scales and enabling large-scale MD simulations with DFT-level accuracy. In this work, we investigate the feasibility of GNNs to learn the HK map from the external potential approximated as Gaussians to the electron density π(π), and the mapping from π(π) to the energy density π(π) using Pytorch Geometric. We develop a graph representation for densities on radial grid points and determine that a k-nearest neighbor algorithm for determining node connections is an effective approach compared to a distance cutoff model, having an average graph size of 6.31 MB and 32.0 MB for datasets with π = 10 and π = 50 respectively. Furthermore, we develop two GNNs in Pytorch Geometric, and demonstrate a decrease in training losses for a π(π) to π(π) of 8.52 Β· 10^14 and 3.10 Β· 10^14 for π = 10 and π = 20 datasets respectively, suggesting the model could be further trained and optimized to learn the electron density to energy functional.





The preferred method for polyp detection and removal is optical colonoscopy. A colonoscopic procedure consists of two phases: (1) insertion phase during which a flexible endoscope (a flexible tube with a tiny video camera at the tip) is advanced via the anus and then gradually to the end of the colon--called the cecum, and (2) withdrawal phase during which the endoscope is gradually withdrawn while colonoscopists examine the colon wall to find and remove polyps. Colonoscopy is an effective procedure and has led to a significant decline in the incidence and mortality of colon cancer. However, despite many screening and therapeutic advantages, 1 out of every 4 polyps and 1 out of 13 colon cancers are missed during colonoscopy.
There are many factors that contribute to missed polyps and cancers including poor colon preparation, inadequate navigational skills, and fatigue. Poor colon preparation results in a substantial portion of colon covered with fecal content, hindering a careful examination of the colon. Inadequate navigational skills can prevent a colonoscopist from examining hard-to-reach regions of the colon that may contain a polyp. Fatigue can manifest itself in the performance of a colonoscopist by decreasing diligence and vigilance during procedures. Lack of vigilance may prevent a colonoscopist from detecting the polyps that briefly appear in the colonoscopy videos. Lack of diligence may result in hasty examination of the colon that is likely to miss polyps and lesions.
To reduce polyp and cancer miss rates, this research presents a quality assurance system with 3 components. The first component is an automatic polyp detection system that highlights the regions with suspected polyps in colonoscopy videos. The goal is to encourage more vigilance during procedures. The suggested polyp detection system consists of several novel modules: (1) a new patch descriptor that characterizes image appearance around boundaries more accurately and more efficiently than widely-used patch descriptors such HoG, LBP, and Daisy; (2) A 2-stage classification framework that is able to enhance low level image features prior to classification. Unlike the traditional way of image classification where a single patch undergoes the processing pipeline, our system fuses the information extracted from a pair of patches for more accurate edge classification; (3) a new vote accumulation scheme that robustly localizes objects with curvy boundaries in fragmented edge maps. Our voting scheme produces a probabilistic output for each polyp candidate but unlike the existing methods (e.g., Hough transform) does not require any predefined parametric model of the object of interest; (4) and a unique three-way image representation coupled with convolutional neural networks (CNNs) for classifying the polyp candidates. Our image representation efficiently captures a variety of features such as color, texture, shape, and temporal information and significantly improves the performance of the subsequent CNNs for candidate classification. This contrasts with the exiting methods that mainly rely on a subset of the above image features for polyp detection. Furthermore, this research is the first to investigate the use of CNNs for polyp detection in colonoscopy videos.
The second component of our quality assurance system is an automatic image quality assessment for colonoscopy. The goal is to encourage more diligence during procedures by warning against hasty and low quality colon examination. We detect a low quality colon examination by identifying a number of consecutive non-informative frames in videos. We base our methodology for detecting non-informative frames on two key observations: (1) non-informative frames
most often show an unrecognizable scene with few details and blurry edges and thus their information can be locally compressed in a few Discrete Cosine Transform (DCT) coefficients; however, informative images include much more details and their information content cannot be summarized by a small subset of DCT coefficients; (2) information content is spread all over the image in the case of informative frames, whereas in non-informative frames, depending on image artifacts and degradation factors, details may appear in only a few regions. We use the former observation in designing our global features and the latter in designing our local image features. We demonstrated that the suggested new features are superior to the existing features based on wavelet and Fourier transforms.
The third component of our quality assurance system is a 3D visualization system. The goal is to provide colonoscopists with feedback about the regions of the colon that have remained unexamined during colonoscopy, thereby helping them improve their navigational skills. The suggested system is based on a new 3D reconstruction algorithm that combines depth and position information for 3D reconstruction. We propose to use a depth camera and a tracking sensor to obtain depth and position information. Our system contrasts with the existing works where the depth and position information are unreliably estimated from the colonoscopy frames. We conducted a use case experiment, demonstrating that the suggested 3D visualization system can determine the unseen regions of the navigated environment. However, due to technology limitations, we were not able to evaluate our 3D visualization system using a phantom model of the colon.

A key issue in using autoencoders for nonlinear variation pattern discovery is to encourage the learning of solutions where each feature represents a unique variation source, which we define as distinct features. This problem of learning distinct features is also referred to as disentangling factors of variation in the representation learning literature. The remainder of this dissertation highlights and provides solutions for this important problem.
An alternating autoencoder training method is presented and a new measure motivated by orthogonal loadings in linear models is proposed to quantify feature distinctness in the nonlinear models. Simulated point cloud data and handwritten digit images illustrate that standard training methods for autoencoders consistently mix the true variation sources in the learned low-dimensional representation, whereas the alternating method produces solutions with more distinct patterns.
Finally, a new regularization method for learning distinct nonlinear features using autoencoders is proposed. Motivated in-part by the properties of linear solutions, a series of learning constraints are implemented via regularization penalties during stochastic gradient descent training. These include the orthogonality of tangent vectors to the manifold, the correlation between learned features, and the distributions of the learned features. This regularized learning approach yields low-dimensional representations which can be better interpreted and used to identify the true sources of variation impacting a high-dimensional feature space. Experimental results demonstrate the effectiveness of this method for nonlinear variation pattern discovery on both simulated and real data sets.

