京都大学 / 新制・課程博士 / 博士(理学) / 甲第23361号 / 理博第4732号 / 新制||理||1679(附属図書館) / 京都大学大学院理学研究科物理学・宇宙物理学専攻 / (主査)教授 田中 貴浩, 准教授 久徳 浩太郎, 教授 萩野 浩一 / 学位規則第4条第1項該当 / Doctor of Science / Kyoto University / DFAM

Deep Neural Networks (DNNs) are the algorithm of choice for various applications that require modeling large datasets, such as image classification, object detection and natural language processing. DNNs present highly parallel workloads<br>that lead to the need of custom hardware accelerators. Deep Learning (DL) models specialized on different tasks require a programmable custom hardware, and a compiler to efficiently translate various DNNs into an efficient dataflow to be executed on the accelerator. Given a DNN oriented custom instructions set, various compilation phases are needed to generate efficient code and maintain generality to support<br>many models. Different compilation phases need to have different levels of hardware awareness so that it exploits the hardware’s full potential, while abiding with the hardware constraints. The goal of this work is to present a compiler workflow and its hardware aware optimization passes for a custom DNN hardware accelerator. The compiler uses model definition files created from popular frameworks to generate custom instructions. Different levels of hardware aware code optimizations are applied to improve performance and data reuse. The software also exposes an interface to run the accelerator implemented on various FPGA platforms, proving an end-to-end solution.

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In this article-based thesis, we cover applications of deep learning to different problems in condensed matter physics, where the goal is to either accelerate the computation or design of a nanoscale material. We first motivate and introduce how machine learning methods can be used to accelerate traditional condensed matter physics calculations. In addition, we discuss what designing a material means, and how it has been previously done. We then consider the fundamentals of electronic structure and conventional calculations which include density functional theory (DFT), density functional perturbation theory (DFPT), quantum Monte Carlo (QMC), and electron transport with tight binding. In addition, we cover the basics of deep learning. Afterwards, we discuss 6 articles. The first 5 articles are dedicated to accelerating the computation of nanoscale materials. In Article 1, we use convolutional neural networks to predict energies for diatomic molecules modelled with a Lennard-Jones potential and density functional theory energies of hexagonal lattices with and without defects. In Article 2, we use extensive deep neural networks to represent density functional theory energy functionals for electron gases by using the electron density as input and bypass the Kohn-Sham equations by using the external potential as input. In addition, we use deep convolutional inverse graphics networks to map the external potential directly to the electron density. In Article 3, we use voxel deep neural networks (VDNNs) to map electron densities to kinetic energy densities and functional derivatives of the kinetic energies for graphene lattices. We also use VDNNs to calculate an electron density from a direct minimization calculation and introduce a Monte Carlo based solver that avoids taking a functional derivative altogether. In Article 4, we use a deep learning framework to predict the polarization, dielectric function, Born-effective charges, longitudinal optical transverse optical splitting, Raman tensors, and Raman spectra for 2 crystalline systems. In Article 5, we use VDNNs to map DFT electron densities to QMC energy densities for graphene systems, and compute the energy barrier associated with forming a Stone-Wales defect. In Article 6, we design a graphene-based quantum transducer that has the ability to physically split valley currents by controlling the pn-doping of the lattice sites. The design is guided by an neural network that operates on a pristine lattice and outputs a lattice with pn-doping such that valley currents are optimally split. Lastly, we summarize the thesis and outline future work.

The aim of the thesis was to create a tool for time-series prediction based on deep learning. The first part of the work is a brief description of deep learning and its comparison to classical machine learning. In the next section contains brief analysis of some tools, that are already used for time-series forecasting. The last part is focused on the analysis of the problem as well as on the actual creation of the program.

North Dakota’s oil boom is aided by a new technology, fracking. But this technology implies large amounts of wastewater. The methods of dealing with this wastewater are now an issue. Currently, North Dakota locks it into deep injection wells in the Bakken formation. With the development of membrane technologies to treat wastewater, it may be feasible to treat the wastewater and reuse it. This study uses a mathematical programming model to minimize the total cost of dealing with wastewater using three methods - deep well injection, on-site treatment, and off-site treatment. The model results show it is cost-effective to use on-site and large capacity off-site treatment to treat the 20% of the wastewater that flows back within the first 30-60 days after a well is drilled.

Parkinson's disease is a progressively debilitating disease that affects about 1% of the world's population, and does not differentiate between genders or races. The disease is caused by the death of the dopaminergic neurons in the basal ganglia nuclei, especially those in the substantia nigra pars compacta. Subsequent loss of dopamine production engenders the cardinal symptoms of bradykinesia, rigidity, akinesia, and postural instability found in all patients with Parkinson's disease. While there are several types of Parkinson's disease, the majority of the cases are made up of the idiopathic and Levodopa responsive type. The current consensus on treatment is to use medications until the patient becomes refractory to all medicines. It is only at this point will the surgical option deep brain stimulation be considered. while this procedure comes with a higher risk of post surgery complications, the benefits it offers patients with advanced Parkinson's disease are far superior to those offered patients by medications. It reasons then that patients would benefit more if they received this treatment earlier in the course of the disease. The mechanisms, side effects, costs, cost-effectiveness, and long term effects on quality of life of deep brain stimulation will be compared with those of medications to assess whether it is worthwhile to use this treatment for patients with mild Parkinson's disease.

In contrast to large-scale earthquakes which are caused when energy is released as a result of rock failure along a fault, microseismic events are caused when human activities, such as mining or oil and gas production, change the stress distribution or the volume of a rockmass. During such processes, microseismic event location, which aims at estimating source locations accurately, is a vital component of observing, diagnosing and acting upon the dynamic indications in reservoir performance by tracking the fracturing properly. Conventional methods for microseismic event location face considerable drawbacks. For example, traveltime based methods require manual labor in traveltime picking and thus suffer from the heavy workload of human interactions and manmade errors. Migration based and waveform inversion based location methods demand large computational memory and time for simulating the wavefields, especially in face of tens of thousands of microseismic events recorded. In this thesis research, we developed an approach based on a deep CNN for the purpose of microseismic event location, which is completely automatic with no human interactions like traveltime picking and also computationally friendly due to no requirement of wavefield simulations. An example in which the network is well-trained on the synthetic data from the smooth SEAM model and tested on the true SEAM model has shown its accuracy and efficiency. Moreover, we have proved that this approach is not only feasible for the cases with a uniform receiver distribution, but also applicable to cases where the passive seismic data are acquired with an irregular spacing geometry of sensors, which makes this approach more practical in reality.

In these challenging times caused by the COVID-19, technology that leverages Artificial Intelligence potential can help people cope with the pandemic. For example, people looking to perform physical exercises while in quarantine. We also find another opportunity in the widespread adoption of mobile smart devices, making complex Artificial Intelligence (AI) models accessible to the average user. Taking advantage of this situation, we propose a Smart Coaching experience on the Edge with our Digital Twin Coaching (DTC) architecture. Since the general population is advised to work from home, sedentarism has become prevalent. Coaching is a positive force in exercising, but keeping physical distance while exercising is a significant problem. Therefore, a Smart Coach can help in this scenario as it involves using smart devices instead of direct communication with another person. Some researchers have worked on Smart Coaching, but their systems often involve complex devices such as RGB-Depth cameras, making them cumbersome to use. Our approach is one of the firsts to focus on everyday smart devices, like smartphones, to solve this problem. Digital Twin Coaching can be defined as a virtual system designed to help people improve in a specific field and is a powerful tool if combined with edge technology. The DTC architecture has six characteristics that we try to fulfill: adaptability, compatibility, flexibility, portability, security, and privacy. We collected training data of 10 subjects using a 2D pose estimation model to train our models since there was no dataset of Coach-Trainee videos. To effectively use this information, the most critical pre-processing step was synchronization. This step synchronizes the coach and the trainee’s poses to overcome the trainee's action lag while performing the routine in real-time. We trained a light neural network called “Pose Inference Neural Network” (PINN) to serve as a fine-tuning architecture mechanism. We improved the generalist 2D pose estimation model with this trained neural network while keeping the time complexity relatively unaffected. We also propose an Angular Pose Representation to compare the trainee and coach's stances that consider the differences in different people's body proportions. For the PINN model, we use Random Search Optimization to come up with the best configuration. The configurations tested included using 1, 2, 3, 4, 5, and 10 layers. We chose the 2-Layer Neural Network (2-LNN) configuration because it was the fastest to train and predict while providing a fair tradeoff between performance and resource consumption. Using frame synchronization in pre-processing, we improved 76% on the test loss (Mean Squared Error) while training with the 2-LNN. The PINN improved the R2 score of the PoseNet model by at least 15% and at most 93% depending on the configuration. Our approach only added 4 seconds (roughly 2% of the total time) to the total processing time on average. Finally, the usability test results showed that our Proof of Concept application, DTCoach, was considered easy to learn and convenient to use. At the same time, some participants mentioned that they would like to have more features and improved clarity to be more invested in using the app frequently. We hope DTCoach can help people stay more active, especially in quarantine, as the application can serve as a motivator. Since it can be run on modern smartphones, it can quickly be adopted by many people.

Segmentation is one of the first steps in human visual system which helps us see the world around us. Humans pre-attentively segment scenes into regions of unique textures in around 10-20 ms. In this thesis, we address the problem of segmentation by grouping dense pixel-wise descriptors. Our work is based on the fact that human vision has a feed forward and a feed backward loop, where low level feature are used to refine high level features in forward feed, and higher level feature information is used to refine the low level features in backward feed. Most vision algorithms are based on a feed-forward loop, where low-level features are used to construct and refine high level features, but they don’t have the feed back loop. We have introduced ”Shape-Tailored Local Descriptors”, where we use the high level feature information (region approximation) to update low level features i.e. the descriptor, and the low level feature information of the descriptor is used to update the segmentation regions. Our ”Shape-Tailored Local Descriptor” are dense local descriptors which are tailored to an arbitrarily shaped region, aggregating data only within the region of interest. Since the segmentation, i.e., the regions, are not known a-priori, we propose a joint problem for Shape-Tailored Local Descriptors and Segmentation (regions). Furthermore, since natural scenes consist of multiple objects, which may have different visual textures at different scales, we propose to use a multi-scale approach to segmentation. We have used a set of discrete scales, and a continuum of scales in our experiments, both resulted in state-of-the-art performance. Lastly we have looked into the nature of the features selected, we tried handcrafted color and gradient channels and we have also introduced an algorithm to incorporate learning optimal descriptors in segmentation approaches. In the final part of this thesis we have introduced techniques for unsupervised learning of descriptors for segmentation. This eliminates the problem of deep learning methods where we need huge amounts of training data to train the networks. The optimum descriptors are learned, without any training data, on the go during segmentation.