A novel machine learning based lumping approach for the reduction of large kinetic mechanisms for plasma-assisted combustion applications
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The application of quantum algorithms to the study of many-particle quantum systems requires the ability to prepare wave functions that are relevant in the behavior of the system under study. Hamiltonian symmetries are important instruments used to classify relevant many-particle wave functions and to improve the efficiency of numerical simulations. In this work, quantum circuits for the exact and approximate preparation of total spin eigenfunctions on quantum computers are presented. Two different strategies are discussed and compared: exact recursive construction of total spin eigenfunctions based on the addition theorem of angular momentum, and heuristic approximation of total spin eigenfunctions based on the variational optimization of a suitable cost function. The construction of these quantum circuits is illustrated in detail, and the preparation of total spin eigenfunctions is demonstrated on IBM quantum devices, focusing on three- and five-spin systems on graphs with triangle connectivity.
Large databases are required for “Big Data” applications in catalysis and materials science. Thermochemical databases can be created by combining data from various sources and by correcting low-fidelity datasets to higher accuracy with minimal computation. To achieve this “data fusion”, thermochemical quantities of interest, calculated at various levels of density functional theory (DFT), need to be mapped to the same, high levels of theory. In this work, a graph theoretical, statistical framework is proposed for such tasks. Subgraph frequencies are shown to provide a natural representation for learning these fusion maps. The maps are linear and are learnt with automated descriptor selection. Using a dataset of as few as ~1% from the QM9 database of 133,885 molecules, these models can predict multiple thermochemical quantities at a higher level of theory with an accuracy of 1 kcal/mol. Here, the method is explainable, generalizable, and provides a diagnostic tool for outlier identification
Future lander missions will travel to ambitious, scientifically interesting locations near rough and dangerous terrain. They will need to operate with limited prior information about the terrain, and under varying lighting conditions. Landing safely and precisely in the face of these challenges is difficult for existing vision-based landing systems, which require detailed orbital reconnaissance, a priori hazard maps, and impose time-of-day restrictions on landing to ensure similar lighting conditions in orbital and descent imagery. Advanced 3D imaging LiDAR systems currently under development, and originally intended for single-scan hazard detection, have the potential to be operated continuously from altitudes of up to 5 km. Used together with existing inertial measurement units (IMUs), these sensors open a path-to-flight for a full navigation and mapping system, which could replace or augment a traditional landing sensor suite. A landing system based around these sensors can perform accurate altimetry, map-relative localization (MRL), LiDAR-inertial odometry, and map refinement in an illumination-insensitive manner, over unknown or partially known terrain. This paper outlines preliminary work on a LiDAR-inertial landing system that: estimates the spacecraft trajectory during entry, descent, and landing (EDL); and maps the topography of the terrain below, for future use in hazard detection and avoidance. An incremental, factor graph based, smoothing approach is used to solve for the maximum a posteriori trajectory of spacecraft states. Integrated IMU measurements and features tracked in adjacent range and intensity images are used to estimate motion (LiDAR-inertial odometry). LiDAR scans are binned into motion-corrected digital elevation models (DEMs), which are matched to an existing orbital topographic map to provide absolute position information (MRL). The estimated trajectory is then used to project the LiDAR scans into the map frame, creating a variable-resolution quadtree topographic map suitable for hazard detection and avoidance. Existing topographic maps from throughout the solar system (i.e., Earth, the Moon, Mars, Ceres, Vesta, Europa, Enceladus, and Eros) are upsampled for use in EDL simulations. The Mars 2020 Lander Vision System Simulator (LVSS) is extended to simulate LiDAR-inertial data for realistic EDL trajectories. Results of the algorithm operating on the simulated data are presented. Estimated spacecraft trajectory and refined map are compared to ground truth to assess estimation accuracy.
We present a programmable 16 channel, mixed signal, low power readout ASIC, having the project historically named Gigasample Recorder of Analog waveforms from a PHotodetector (GRAPH). It is designed to read large aperture single photon imaging detectors using micro channel plates for charge multiplication, and measuring the detector's response on crossed strips anodes to extrapolate the incoming photon position. Each channel consists of a fast, low power and low noise charge sensitive amplifier, which provides a myriad of coarse and fine programmable options for gain and shaping settings. Further, the amplified signal is recorded using, to our knowledge novel, the Hybrid Universal sampLing Architecture (HULA) ADC. A kind of mixed signal double buffer memory, that enables concurrent waveform recording, and selected event digitized data extraction. The sampling frequency is freely adjustable between few kHz up to 125 MHz, while the chip's internal digital memory holds a history 2048 samples for each channel, with a digital headroom of 12 bits. An optimized region of interest sample-read algorithm allows to extract the information just around the event pulse peak, while selecting the next event, thus substantially reducing the operational dead time. The chip is designed in 130 nm TSMC CMOS technology, and its power consumption is around 47 mW per channel.
Accurate molecular property prediction is important across all fields of chemistry. Deep neural networks (DNNs) have become increasingly popular due to their ability to train automatically, avoiding the incredibly tedious process of constructing and extending traditional property estimation schemes. However, DNNs require large amounts of training data, are challenging to interpret, require large amounts of memory to load even during inference, and have severe difficulties incorporating qualitative chemical knowledge, which are often desired for molecular property prediction tasks. Here, in this study, we present PySIDT (https://github.com/zadorlab/PySIDT), a software for training and running inference on Subgraph Isomorphic Decision Trees (SIDTs). SIDTs are graph-based decision trees made of nodes associated with molecular substructures. Inference is done by descending target molecular structures down the decision tree to nodes with matching subgraph isomorphic substructures and making predictions based on the final (most specific) nodes matched. SIDTs scale down well to dataset sizes much smaller than is feasible for DNNs. As trees of molecular substructures, SIDTs are inherently readable and easy to visualize, making them easy to analyze. They are also straightforward to extend and retrain, facilitate uncertainty estimation, and enable easy integration of expert knowledge. We demonstrate the SIDT approach discussing its application to a diverse range of molecular prediction tasks: rate coefficient estimation, diffusion coefficient estimation, thermochemistry estimation, transition state bond stretch prediction, p K a prediction, stability of molecular structures, stability of surface structures, and prediction of surface lateral interaction energetics. Additionally, we demonstrate the power of the SIDT algorithms in two direct learning curve vanilla comparisons with the popular DNN-based software Chemprop and the popular gradient boosted trees-based software XGBoost on enthalpy of formation and rate coefficient prediction tasks. In particular, in the enthalpy of formation case, vanilla PySIDT is able to outperform vanilla Chemprop and XGBoost across the full range of training/validation set sizes out to 11,560 data points.
The success of machine learning solutions for reasoning about discrete structures has brought attention to its adoption within combinatorial optimization algorithms. Such approaches generally rely on supervised learning by leveraging datasets of the combinatorial structures of interest drawn from some distribution of problem instances. Reinforcement learning has also been employed to find such structures. Here, in this paper, we propose a different approach in that no data is required for training the neural networks that produce the solution. In this sense, what we present is not a machine learning solution, but rather one that is dependent on neural networks and where backpropagation is applied to a loss function defined by the structure of the neural network architecture as opposed to a training dataset. In particular, we reduce the popular combinatorial optimization problem of finding a maximum independent set to a neural network and employ a dataless training scheme to refine the parameters of the network such that those parameters yield the structure of interest. Additionally, we propose a universal graph reduction procedure to handle large-scale graphs. The reduction exploits community detection for graph partitioning and is applicable to any graph type and/or density. Experimental results on both real and synthetic graphs demonstrate that our proposed method performs on par or outperforms state-of-the-art learning-based methods in terms of the size of the found set without requiring any training data.
The goal of Delay Tolerant Networking (DTN) is to provide the missing ingredient for the ever-growing collection of communicating nodes in our solar system to become a Solar System Internet (SSI). Great strides have been made in modeling particular types of DTNs, such as schedule- or discovery-based. Now, analogously to the Internet, these smaller DTNs can be considered routing domains which must be stitched together to form the overall SSI. In this paper, we propose a framework for cross-domain routing in DTNs as well as methodologies for detecting these sub-domains. Example time-varying networks are given to demonstrate the techniques proposed. A basic component is the mathematical theory of sheaves, which unifies the underlying model of DTN routing algorithms, by giving rise to routing sheaves – these can be defined for the dynamic and scheduled networks as noted above, and can also be used to define the interfaces between these domains in order to route across them. An immediate application would be routing across discovery-based networks connected by scheduled networks. These DTN subdomains remain elusive, however, and need to become well-defined and properly sized for tractable computability. In particular, a balance must be determined between areas that are too large (i.e. large matrix computations) versus areas that are too small (i.e. “many” single-noded domains). Moreover, the connections between the domains should, at least locally, be chosen to optimize data flow and connectivity: we address this in three ways. First, tools from persistent homology are given to understand underlying structures, reminiscent of hierarchies in the Internet Protocol (IP) addressing. Second, we construct a notion of temporal graph curvature based on network geometry to analyze flows induced by dynamical processes on these networks. Finally, Schrodinger Bridges, a tool arising from statistical physics, are proposed as a method of constructing flows on time-evolving networks with desirable properties such as speed, robustness, and load sensitivity. We construct an approach to temporal hypergraphs to simultaneously model unicast, multicast, and broadcast, using the language of scheme theory, and then consider DTN network coding as a way to achieve network-level computation and organization. The paper concludes with a discussion and ideas for future work.
Continuous monitoring of the ratio of cloud flashes to ground flashes may provide a better understanding of thunderstorm dynamics, intensification, and evolution, and it may be useful in severe weather warning. The National Lighting Detection Network TM (NLDN) senses ground flashes with exceptional detection efficiency and accuracy over most of the continental United States. A proposed Geostationary Lightning Mapper (GLM) aboard the Geostationary Operational Environmental Satellite (GOES-R) will look at the western hemisphere, and among the lightning data products to be made available will be the fundamental optical flash parameters for both cloud and ground flashes: radiance, area, duration, number of optical groups, and number of optical events. Previous studies have demonstrated that the optical flash parameter statistics of ground and cloud lightning, which are observable from space, are significantly different. This study investigates a Bayesian network methodology for discriminating lightning flash type (ground or cloud) using the lightning optical data and ancillary GOES-R data. A Directed Acyclic Graph (DAG) is set up with lightning as a "root" and data observed by GLM as the "leaves." This allows for a direct calculation of the joint probability distribution function for the lighting type and radiance, area, etc. Initially, the conditional probabilities that will be required can be estimated from the Lightning Imaging Sensor (LIS) and the Optical Transient Detector (OTD) together with NLDN data. Directly manipulating the joint distribution will yield the conditional probability that a lightning flash is a ground flash given the evidence, which consists of the observed lightning optical data [and possibly cloud data retrieved from the GOES-R Advanced Baseline Imager (ABI) in a more mature Bayesian network configuration]. Later, actual GLM and NLDN data can be used to refine the estimates of the conditional probabilities used in the model; i.e., the Bayesian network is a learning network. Methods for efficient calculation of the conditional probabilities (e.g., an algorithm using junction trees), finding data conflicts, goodness of fit, and dealing with missing data will also be addressed.
A systematic approach for monitoring U.S. air traffic was developed in the context of system-wide planning and control. Towards this end, a network optimization model with nonlinear objectives was chosen as the central element in the planning/control system. The network representation was selected because: (1) it provides a comprehensive structure for depicting essential aspects of the air traffic system, (2) it can be solved efficiently for large scale problems, and (3) the design can be easily communicated to non-technical users through computer graphics. Briefly, the network planning models consider the flow of traffic through a graph as the basic structure. Nodes depict locations and time periods for either individual planes or for aggregated groups of airplanes. Arcs define variables as actual airplanes flying through space or as delays across time periods. As such, a special case of the network can be used to model the so called flow control problem. Due to the large number of interacting variables and the difficulty in subdividing the problem into relatively independent subproblems, an integrated model was designed which will depict the entire high level (above 29000 feet) jet route system for the 48 contiguous states in the U.S. As a first step in demonstrating the concept's feasibility a nonlinear risk/cost model was developed for the Indianapolis Airspace. The nonlinear network program --NLPNETG-- was employed in solving the resulting test cases. This optimization program uses the Truncated-Newton method (quadratic approximation) for determining the search direction at each iteration in the nonlinear algorithm. It was shown that aircraft could be re-routed in an optimal fashion whenever traffic congestion increased beyond an acceptable level, as measured by the nonlinear risk function.
Abstract. The abundance of global, remotely sensed surface water observations has accelerated efforts toward characterizing and modeling how water moves across the Earth's surface through complex channel networks. In particular, deltas and braided river channel networks may contain thousands of links that route water, sediment, and nutrients across landscapes. In order to model flows through channel networks and characterize network structure, the direction of flow for each link within the network must be known. In this work, we propose a rapid, automatic, and objective method to identify flow directions for all links of a channel network using only remotely sensed imagery and knowledge of the network's inlet and outlet locations. We designed a suite of direction-predicting algorithms (DPAs), each of which exploits a particular morphologic characteristic of the channel network to provide a prediction of a link's flow direction. DPAs were chained together to create “recipes”, or algorithms that set all the flow directions of a channel network. Separate recipes were built for deltas and braided rivers and applied to seven delta and two braided river channel networks. Across all nine channel networks, the recipe-predicted flow directions agreed with expert judgement for 97 % of all tested links, and most disagreements were attributed to unusual channel network topologies that can easily be accounted for by pre-seeding critical links with known flow directions. Our results highlight the (non)universality of process–form relationships across deltas and braided rivers.
In this work, we develop an approach to formation estimation by explicitly characterizing formation's system-theoretic attributes in terms of the underlying inter-spacecraft information-exchange network. In particular, we approach the formation observer/estimator design by relaxing the accessibility to the global state information by a centralized observer/estimator- and in turn- providing an analysis and synthesis framework for formation observers/estimators that rely on local measurements. The noveltyof our approach hinges upon the explicit examination of the underlying distributed spacecraft network in the realm of guidance, navigation, and control algorithmic analysis and design. The overarching goal of our general research program, some of whose results are reported in this paper, is the development of distributed spacecraft estimation algorithms that are scalable, modular, and robust to variations inthe topology and link characteristics of the formation information exchange network. In this work, we consider the observability of a spacecraft formation from a single observation node and utilize the agreement protocol as a mechanism for observing formation states from local measurements. Specifically, we show how the symmetry structure of the network, characterized in terms of its automorphism group, directly relates to the observability of the corresponding multi-agent system The ramification of this notion of observability over networks is then explored in the context of distributed formation estimation.
This software allows science and mission operations to view graphs of geometric overflights of satellites and landers within the Mars (or other planetary) networks. It improves on the MaROS Web interface within any modern Web browser, in that it adds new capabilities to the MaROS suite. The profile for an overflight is an important element for selecting communication/ overflight opportunities between the landers and orbiters within the Mars network. Unfortunately, determining these estimates is very computationally expensive and difficult to compute by hand. This software allows the user to select different overflights (via the existing MaROS Web interface) and specify the smoothness of the estimation. Estimates for the geometric relationship between a lander and an orbiter are determined based upon the orbital conditions of the orbiter at the moment the orbiter rises above the horizon from the perspective of the lander. It utilizes 2-body orbital equations to propagate the trajectory through the duration of the view period, and returns profiles that represent the range between the two vehicles, and the elevation and azimuth angles of the orbiter as measured from the lander s position. The algorithms assume a 2-body relationship with an ideal, spherical planetary body, so therefore can see errors less than 2% at polar landing sites on Mars. These algorithms are being implemented to provide rough estimates rapidly for the geometry of a geometric view period where more complete data is unavailable, such as for planning purposes. While other software for this task exists, each at the time of this reporting has been contained within a much more complicated package. This tool allows science and mission operations to view the estimates with a few clicks of the mouse.
Tracker is an object-tracking and image-processing program designed and developed at the NASA Lewis Research Center to help with the analysis of images generated by microgravity combustion and fluid physics experiments. Experiments are often recorded on film or videotape for analysis later. Tracker automates the process of examining each frame of the recorded experiment, performing image-processing operations to bring out the desired detail, and recording the positions of the objects of interest. It can load sequences of images from disk files or acquire images (via a frame grabber) from film transports, videotape, laser disks, or a live camera. Tracker controls the image source to automatically advance to the next frame. It can employ a large array of image-processing operations to enhance the detail of the acquired images and can analyze an arbitrarily large number of objects simultaneously. Several different tracking algorithms are available, including conventional threshold and correlation-based techniques, and more esoteric procedures such as "snake" tracking and automated recognition of character data in the image. The Tracker software was written to be operated by researchers, thus every attempt was made to make the software as user friendly and self-explanatory as possible. Tracker is used by most of the microgravity combustion and fluid physics experiments performed by Lewis, and by visiting researchers. This includes experiments performed on the space shuttles, Mir, sounding rockets, zero-g research airplanes, drop towers, and ground-based laboratories. This software automates the analysis of the flame or liquid s physical parameters such as position, velocity, acceleration, size, shape, intensity characteristics, color, and centroid, as well as a number of other measurements. It can perform these operations on multiple objects simultaneously. Another key feature of Tracker is that it performs optical character recognition (OCR). This feature is useful in extracting numerical instrumentation data that are embedded in images. All the results are saved in files for further data reduction and graphing. There are currently three Tracking Systems (workstations) operating near the laboratories and offices of Lewis Microgravity Science Division researchers. These systems are used independently by students, scientists, and university-based principal investigators. The researchers bring their tapes or films to the workstation and perform the tracking analysis. The resultant data files generated by the tracking process can then be analyzed on the spot, although most of the time researchers prefer to transfer them via the network to their offices for further analysis or plotting. In addition, many researchers have installed Tracker on computers in their office for desktop analysis of digital image sequences, which can be digitized by the Tracking System or some other means. Tracker has not only provided a capability to efficiently and automatically analyze large volumes of data, saving many hours of tedious work, but has also provided new capabilities to extract valuable information and phenomena that was heretofore undetected and unexploited.
The Petri net formalism is useful in studying many discrete-state, discrete-event systems exhibiting concurrency, synchronization, and other complex behavior. As a bipartite graph, the net can conveniently capture salient aspects of the system. As a mathematical tool, the net can specify an analyzable state space. Indeed, one can reason about certain qualitative properties (from state occupancies) and how they arise (the sequence of events leading there). By introducing deterministic or random delays, the model is forced to sojourn in states some amount of time, giving rise to an underlying stochastic process, one that can be specified in a compact way and capable of providing quantitative, probabilistic measures. We formalize a new non-Markovian extension to the Petri net that captures both discrete and continuous timing in the same model. The approach affords efficient, stationary analysis in most cases and efficient transient analysis under certain restrictions. Moreover, this new formalism has the added benefit in modeling fidelity stemming from the simultaneous capture of discrete- and continuous-time events (as opposed to capturing only one and approximating the other). We show how the underlying stochastic process, which is non-Markovian, can be resolved into simpler Markovian problems that enjoy efficient solutions. Solution algorithms are provided that can be easily programmed.
Mención Internacional en el título de doctorDeep-learning methods are playing a crucial role in numerous scientific and industrialapplications. Over the past two decades, these techniques have helped in the collection,reconstruction, and analysis of large data samples in particle physics experiments. Themain topic of this PhD research is the study of deep-learning techniques in long-baselineneutrino oscillation experiments. Neutrinos are mysterious light elementary particles,and their investigation is essential to shed light on some of the remaining open questionsin physics. The work presented here describes an algorithm based on a convolutionalneural network developed to provide highly accurate and efficient selections of electronneutrino and muon neutrino interactions in the Deep Underground Neutrino Experiment(DUNE). With this algorithm, the electron neutrino (antineutrino) selection efficiencypeaks at 90% (94%) and exceeds 85% (90%) for reconstructed neutrino energies between2-5 GeV. The selection efficiency for muon neutrino (antineutrino) interactions is foundto have a maximum of 96% (97%) and exceeds 90% (95%) efficiency for reconstructedneutrino energies above 2 GeV. When considering all electron neutrino and antineutrinointeractions as signal (both those appearing from oscillations and those intrinsic tothe beam), a selection purity of 90% is achieved. These event selections are criticalto maximise the sensitivity of the experiment to CP-violating effects, key to furtherunderstand the matter-antimatter asymmetry of the Universe.In high-energy physics experiments, deep learning has also been explored for producingfast simulations and physically-motivated manipulations of simulated images. Some ofthose simulations, such as the light production and detection, are very computationallyexpensive and require novel methods to produce the necessary samples while controllingthe varied underlying physics model parameters. To do so, we invented the model-assistedgenerative adversarial network (MAGAN), first validated on simple generic case studiesand then successfully applied to the DUNE photon-detector simulation.Moreover, we also developed graph neural networks for 3D-voxel classification ofambiguities and optical crosstalk for a different particle physics experiment, most preciselyfor the proposed SuperFGD. This novel 3D-granular plastic-scintillator neutrino detectorwill be used to upgrade the near detector of the T2K neutrino oscillation experiment, and our method reports efficiencies and purities of 94-96% per event in the classificationof particle track voxels.Due to the growth and complexity of deep neural networks, researchers have beeninvestigating techniques to train those networks in a more computationally-efficient way.Many efforts have been made by the community to optimise deep-learning models byparallelising or distributing their training computation across multiple devices. In thisthesis, we study an approach based on data locality for those neural networks that cannotbenefit from scaling their computation due to a significant bottleneck in the data I/O.The research also includes a detailed study on the performance of deep neural networkson hardware accelerator boards.Los métodos de aprendizaje profundo son cada vez más utilizados en numerosas aplicacionescientíficas e industriales hoy en día. Durante las dos últimas décadas, estastécnicas se han empleado en la recolección, reconstrucción y análisis de la gran cantidadde datos generados por experimentos de física de partículas. El tema principal de estatesis doctoral es el uso de estos modelos de aprendizaje profundo en experimentos defísica de neutrinos, en concreto en los experimentos de larga distancia DUNE y T2K. Losneutrinos, partículas fundamentales neutras, de las más ligeras del Universo, pueden serclave para explicar algunas de las cuestiones todavía sin resolver en física fundamental.Entre las diferentes contribuciones que esta tesis ha hecho a su estudio, cabe destacar eldesarrollo de un algoritmo basado en una red de neuronas convolucional para seleccionarcon gran eficiencia y precisión las interacciones de neutrinos electrónicos y muónicos enel Deep Underground Neutrino Experiment (DUNE). La eficiencia de selección obtenidapara neutrinos (antineutrinos) electrónicos alcanza un máximo del 90% (94%) y supera el85% (90%) para neutrinos con energías reconstruidas en el rango 2-5 GeV. La selección deneutrinos (antineutrinos) muónicos tiene una eficiencia máxima del 96% (97%) y excedeel 90% (95%) para neutrinos con energías reconstruidas de más de 2 GeV. Considerandocomo señal todas las interacciones de neutrinos y antineutrinos electrónicos (procedentestanto de oscilaciones como intrínsecos en el haz inicial), se logra una pureza en la seleccióndel 90%. Dichas selecciones de eventos son fundamentales para maximizar la sensibilidaddel experimento a los efectos de violació...
Complex networks of information processing systems, or information supply chains, present challenges for performance analysis. Here, we establish a mathematical setting, in which a process within an information supply chain can be analyzed in terms of the functionality of the system’s components. Principles of this methodology are rigorously defended and induce a model for determining the reliability for the various products in these networks. Our model does not limit us from having cycles in the network, as long as the cycles do not contain negation. It is shown that our approach to reliability resolves the nonuniqueness caused by cycles in a probabilistic Boolean network. An iterative algorithm is given to find the reliability values of the model, using a process that can be fully automated. This automated method of discerning reliability is beneficial for systems managers. As a systems manager considers systems modification, such as the replacement of owned and maintained hardware systems with cloud computing resources, the need for comparative analysis of system reliability is paramount. The model is extended to handle conditional knowledge about the network, allowing one to make predictions of weaknesses in the system. Finally, to illustrate the model’s flexibility over different forms, it is demonstrated on a system of components and subcomponents.
A microbial network is a mathematical representation of a microbial community where nodes represent microbes and edges represent interactions. It is well-recognized that microbes are among the main drivers of biological phenotypes in soil, plants, and animals alike, and thus, their study has vast implications for soil, plant and human health. In particular, recognizing the microbial, environmental, and agricultural factors that drive plant and soil phenotypes is crucial to comprehend processes connected to plant and soil health, to identify global practices of sustainable agriculture, as well as to predict plant and soil responses to environmental perturbations such as climate change. The adaptability of microbes to thrive in every environment poses challenges for scientists who try to understand their communities. Indeed, two microbial communities with the exact same players can interact differently depending on the environmental conditions. It is thus desirable to identify commonalities and differences on two microbial networks, hence the need for computational tools that can match (or align) them.