Active learning a coarse-grained neural network model for bulk water from sparse training data
Active learning scheme to train neural network potentials for molecular simulations.
Loeffler, Troy D.↗
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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Stacked networks improve physics-informed training: Applications to neural networks and deep operator networks
Physics-informed neural networks and operator networks have shown promise for effectively solving equations modeling physical systems. However, these networks can happen to be difficult or impossible to train accurately. Here, we present a novel multifidelity framework for stacking physics-informed neural networks and operator networks that facilitates training. We successively build a chain of networks, where the output at one step can act as a low-fidelity input for training a longer chain, gradually increasing the expressivity of the learnt model. The equations imposed at each step of the iterative process can be the same or different (akin to simulated annealing). The iterative (stacking) nature of the proposed method allows us to learn progressively features of a solution which could have been hard to learn directly. Through benchmark problems including a nonlinear pendulum, the wave equation, and the viscous Burgers equation, we show how stacking can be used to improve the accuracy and reduce the required size of physics-informed neural networks and operator networks.
97 MATHEMATICS AND COMPUTING↗
Hyperparameter Optimization in Binary Communication Networks for Neuromorphic Deployment
Training neural networks for neuromorphic deployment is non-trivial. There have been a variety of approaches proposed to adapt back-propagation or back-propagation-like algorithms appropriate for training. Considering that these networks often have very different performance characteristics than traditional neural networks, it is often unclear how to set either the network topology or the hyperparameters to achieve optimal performance. In this work, we introduce a Bayesian approach for optimizing the hyperparameters of an algorithm for training binary communication networks that can be deployed to neuromorphic hardware. We show that by optimizing the hyperparameters on this algorithm for each dataset, we can achieve improvements in accuracy over the previous state-of-the-art for this algorithm on each dataset (by up to 15 percent). This jump in performance continues to emphasize the potential when converting traditional neural networks to binary communication applicable to neuromorphic hardware.
Parsa, Maryam↗
Effective many-body interactions in reduced-dimensionality spaces through neural network models
Accurately describing properties of challenging problems in physical sciences often requires complex mathematical models that are unmanageable to tackle head on. Therefore, developing reduced-dimensionality representations that encapsulate complex correlation effects in many-body systems is crucial to advance the understanding of these complicated problems. However, a numerical evaluation of these predictive models can still be associated with a significant computational overhead. To address this challenge, in this paper we discuss a combined framework that integrates recent advances in the development of active-space representations of coupled cluster (CC) downfolded Hamiltonians with neural network approaches. The primary objective of this effort is to train neural networks to eliminate the computationally expensive steps required for evaluating hundreds or thousands of Hugenholtz diagrams, which correspond to multidimensional tensor contractions necessary for evaluating a many-body form of downfolded effective Hamiltonians. Using small molecular systems (the H 2 O and HF molecules) as examples, we demonstrate that training neural networks employing effective Hamiltonians for a few nuclear geometries of molecules can accurately interpolate or extrapolate their forms to other geometrical configurations characterized by different intensities of correlation effects. We also discuss differences between effective interactions that define CC downfolded Hamiltonians with those of bare Hamiltonians defined by Coulomb interactions in the active spaces. Published by the American Physical Society 2024
97 MATHEMATICS AND COMPUTING↗
Understanding the Influence of Receptive Field and Network Complexity in Neural Network-Guided TEM Image Analysis
Abstract Trained neural networks are promising tools to analyze the ever-increasing amount of scientific image data, but it is unclear how to best customize these networks for the unique features in transmission electron micrographs. Here, we systematically examine how neural network architecture choices affect how neural networks segment, or pixel-wise separate, crystalline nanoparticles from amorphous background in transmission electron microscopy (TEM) images. We focus on decoupling the influence of receptive field, or the area of the input image that contributes to the output decision, from network complexity, which dictates the number of trainable parameters. For low-resolution TEM images which rely on amplitude contrast to distinguish nanoparticles from background, we find that the receptive field does not significantly influence segmentation performance. On the other hand, for high-resolution TEM images which rely on both amplitude and phase-contrast changes to identify nanoparticles, receptive field is an important parameter for increased performance, especially in images with minimal amplitude contrast. Rather than depending on atom or nanoparticle size, the ideal receptive field seems to be inversely correlated to the degree of nanoparticle contrast in the image. Our results provide insight and guidance as to how to adapt neural networks for applications with TEM datasets.
42 ENGINEERING↗
Training Spiking Neural Networks with Synaptic Plasticity under Integer Representation
Neuromorphic computing is emerging as a promising Beyond Moore computing paradigm that employs event-triggered computation and non-von Neumann hardware. Spike Timing Dependent Plasticity (STDP) is a well-known bio-inspired learning rule that relies on activities of locally connected neurons to adjust the weights of their respective synapses. In this work, we analyze a basic STDP rule and its sensitivity on the different hyperparameters for training spiking neural networks (SNNs) with supervision, customized for a neuromorphic hardware implementation with integer weights. We compare the classification performance on four UCI datasets (iris, wine, breast cancer and digits) that depict varying levels of complexity. We perform a search for optimal set of hyperparameters using both grid search and Bayesian optimization. Through the use of Bayesian optimization, we show the general trends in hyperparameter sensitivity in SNN classification problem. With the best sets of hyperparameters, we achieve accuracies comparable to some of the best performing SNNs on these four datasets. With a highly optimized supervised STDP rule we show that these accuracies can be achieved with just 20 epochs of training.
Kulkarni, Shruti↗
On Transfer Learning Of Neural Networks Using Bi-Fidelity Data For Uncertainty Propagation
Due to their high degree of expressiveness, neural networks have recently been used as surrogate models for mapping inputs of an engineering system to outputs of interest. Once trained, neural networks are computationally inexpensive to evaluate and remove the need for repeated evaluations of computationally expensive models in uncertainty quantification applications. However, given the highly parameterized construction of neural networks, especially deep neural networks, accurate training often requires large amounts of simulation data that may not be available in the case of computationally expensive systems. In this paper, to alleviate this issue for uncertainty propagation, we explore the application of transfer learning techniques using training data generated from both high- and low-fidelity models. We explore two strategies for coupling these two datasets during the training procedure, namely, the standard transfer learning and the bi-fidelity-weighted learning. In the former approach, a neural network model mapping the inputs to the outputs of interest is trained based on the low-fidelity data. The high-fidelity data are then used to adapt the parameters of the upper layer(s) of the low-fidelity network, or train a simpler neural network to map the output of the low-fidelity network to that of the high-fidelity model. In the latter approach, the entire low-fidelity network parameters are updated using data generated via a Gaussian process model trained with a small high-fidelity dataset. The parameter updates are performed via a variant of stochastic gradient descent with learning rates given by the Gaussian process model. Using three numerical examples, we illustrate the utility of these bi-fidelity transfer learning methods where we focus on accuracy improvement achieved by transfer learning over standard training approaches.
97 MATHEMATICS AND COMPUTING↗
Efficient quantum state tomography with mode-assisted training
Neural networks (NNs) representing quantum states are typically trained using Markov chain Monte Carlo based methods. However, unless specifically designed, such samplers only consist of local moves, making the slow-mixing problem prominent even for extremely simple quantum states. Here, we propose to use mode-assisted training that provides global information via the modes of the NN distribution. Further, applied to quantum state tomography using restricted Boltzmann machines, this method improves the quality of reconstructed quantum states by orders of magnitude. The method is applicable to other types of NNs and may efficiently tackle problems previously unmanageable.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Training Spiking Neural Networks Using Combined Learning Approaches
Spiking neural networks (SNNs), the class of neural networks used in neuromorphic computing, are difficult to train using traditional back-propagation techniques. Spike timingdependent plasticity (STDP) is a biologically inspired learning mechanism that can be used to train SNNs. Evolutionary algorithms have also been demonstrated as a method for training SNNs. In this work, we explore the relationship between these two training methodologies. We evaluate STDP and evolutionary optimization as standalone methods for training networks, and also evaluate a combined approach where STDP weight updates are applied within an evolutionary algorithm. We also apply Bayesian hyperparameter optimization as a meta learner for each of the algorithms. We find that STDP by itself is not an ideal learning rule for randomly connected networks, while the inclusion of STDP within an evolutionary algorithm leads to similar performance, with a few interesting differences. This study suggests future work in understanding the relationship between network topology and learning rules.
Elbrecht, Daniel↗
An Ensemble Score Filter for Tracking High-Dimensional Nonlinear Dynamical Systems
We propose an ensemble score filter (EnSF) for solving high-dimensional nonlinear filtering problems with superior accuracy. A major drawback of existing filtering methods, e.g., particle filters or ensemble Kalman filters, is the low accuracy in handling high-dimensional and highly nonlinear problems. EnSF attacks this challenge by exploiting the score-based diffusion model, defined in a pseudo-temporal domain, to characterizing the evolution of the filtering density. EnSF stores the information of the recursively updated filtering density function in the score function, in stead of storing the information in a set of finite Monte Carlo samples (used in particle filters and ensemble Kalman filters). Unlike existing diffusion models that train neural networks to approximate the score function, we develop a training-free score estimation that uses mini-batch-based Monte Carlo estimator to directly approximate the score function at any pseudo-spatial-temporal location, which provides sufficient accuracy in solving high-dimensional nonlinear problems as well as saves tremendous amount of time spent on training neural networks. Another essential aspect of EnSF is its analytical update step, gradually incorporating data information into the score function, which is crucial in mitigating the degeneracy issue faced when dealing with very high-dimensional nonlinear filtering problems. High-dimensional Lorenz systems are used to demonstrate the performance of our method. EnSF provides surprisingly impressive performance in reliably tracking extremely high-dimensional Lorenz systems (up to 1,000,000 dimension) with highly nonlinear observation processes, which is a well-known challenging problem for existing filtering methods.
97 MATHEMATICS AND COMPUTING↗
Integration of Online Parameter Identification and Neural Network for In-Flight Adaptive Control
An indirect adaptive system has been constructed for robust control of an aircraft with uncertain aerodynamic characteristics. This system consists of a multilayer perceptron pre-trained neural network, online stability and control derivative identification, a dynamic cell structure online learning neural network, and a model following control system based on the stochastic optimal feedforward and feedback technique. The pre-trained neural network and model following control system have been flight-tested, but the online parameter identification and online learning neural network are new additions used for in-flight adaptation of the control system model. A description of the modification and integration of these two stand-alone software packages into the complete system in preparation for initial flight tests is presented. Open-loop results using both simulation and flight data, as well as closed-loop performance of the complete system in a nonlinear, six-degree-of-freedom, flight validated simulation, are analyzed. Results show that this online learning system, in contrast to the nonlearning system, has the ability to adapt to changes in aerodynamic characteristics in a real-time, closed-loop, piloted simulation, resulting in improved flying qualities.
Hageman, Jacob↗
Integration of Online Parameter Identification and Neural Network for In-Flight Adaptive Control
An indirect adaptive system has been constructed for robust control of an aircraft with uncertain aerodynamic characteristics. This system consists of a multilayer perceptron pre-trained neural network, online stability and control derivative identification, a dynamic cell structure online learning neural network, and a model following control system based on the stochastic optimal feedforward and feedback technique. The pre-trained neural network and model following control system have been flight-tested, but the online parameter identification and online learning neural network are new additions used for in-flight adaptation of the control system model. A description of the modification and integration of these two stand-alone software packages into the complete system in preparation for initial flight tests is presented. Open-loop results using both simulation and flight data, as well as closed-loop performance of the complete system in a nonlinear, six-degree-of-freedom, flight validated simulation, are analyzed. Results show that this online learning system, in contrast to the nonlearning system, has the ability to adapt to changes in aerodynamic characteristics in a real-time, closed-loop, piloted simulation, resulting in improved flying qualities.
Hageman, Jacob J.↗
Deep Learning At Depth: Estimating subsurface parameters from geophysical monitoring data
Geophysical imaging techniques are a non-invasive way to image the subsurface and understand both subsurface solid (rock/soil) and fluid property distributions and their evolution in time. Inversions of the geophysical data, such as Electrical Resistance Tomography (ERT) data, are solved to estimate the subsurface property distributions, such as conductivity, and many inversion techniques smooth out sharp gradients in rock or fluid property distributions. Sharp gradients in subsurface properties tend to be present in situations with complex subsurface structures, which are common in many subsurface applications. We have successfully demonstrated that it is possible to inform, or constrain, inversions with neural networks trained on synthetic data with complex subsurface structures. Initial results suggest this process may be optimizable to yield property distributions that better represent the true property distributions than the same inversion process without the neural network constraint. Future work would optimize the neural network performance for this application and then apply the synthetic-data trained neural network to real data to understand the utility and performance of this technique for real data sets.
47 OTHER INSTRUMENTATION↗
Search for $t\bar{t}H/A \rightarrow t\bar{t}t\bar{t}$ production in proton–proton collisions at $\sqrt{s}=13$ $\text {TeV}$ with the ATLAS detector
A search is presented for a heavy scalar (H) or pseudo-scalar (A) predicted by the two-Higgs-doublet models, where the H/A is produced in association with a top-quark pair $(t\bar{t}H/A),$ and with the H/A decaying into a $t\bar{t}$ pair. The full LHC Run 2 proton–proton collision data collected by the ATLAS experiment is used, corresponding to an integrated luminosity of $139~\text {fb}^{-1}.$ Events are selected requiring exactly one or two opposite-charge electrons or muons. Data-driven corrections are applied to improve the modelling of the $t\bar{t}$ +jets background in the regime with high jet and b-jet multiplicities. These include a novel multi-dimensional kinematic reweighting based on a neural network trained using data and simulations. An H/A-mass parameterised graph neural network is trained to optimise the signal-to-background discrimination. In combination with the previous search performed by the ATLAS Collaboration in the multilepton final state, the observed upper limits on the $t\bar{t}H/A \rightarrow t\bar{t}t\bar{t}$ production cross-section at 95% confidence level range between 14 fb and 5.0 fb for an H/A with mass between 400 GeV and 1000 GeV , respectively. Assuming that both the H and A contribute to the $t\bar{t}t\bar{t}$ cross-section, tan β values below 1.7 or 0.7 are excluded for a mass of 400 GeV or 1000 GeV , respectively. The results are also used to constrain a model predicting the pair production of a colour-octet scalar, with the scalar decaying into a $t\bar{t}$ pair.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
SuperCDMS Event Reconstruction Using Convolutional Neural Networks [Thesis]
The SuperCDMS experiment uses cryogenic silicon and germanium detectors to search for dark matter candidates such as WIMPs (Weakly Interacting Massive Particles) streaming through the Earth. Collisions in the silicon and germanium crystals are expected to produce phonons whose thermal signatures can be measured. This thesis first describes the integration of a new Signal Distribution Unit (SDU) to the SuperCDMS data acquisition system, which allows for synchronization of multiple detectors and electronic/mechanical noise characterization via accelerometer, antenna, and AC phase measurements. From SuperCDMS detector data it is necessary to reconstruct the energies of the particle events. This thesis explores the use of Convolutional Neural Networks (CNNs) to perform this reconstruction and finds that, although they perform well, changing the noise model breaks the model and requires the neural network to be retrained. In order to mitigate this issue, a new CNN model is proposed which includes the noise Power Spectral Density (PSD) of the data as an additional input to the CNN. While it proves to be effective as a denoising algorithm, it still fails for data with a different noise model. However, including data from multiple PSDs in the neural network training sample allows it to handle data with different types of noise while still maintaining the quality of the reconstruction. Nevertheless, neural networks trained even on multiple PSDs do not robustly handle data taken with PSDs dissimilar to those in the training sample, suggesting that CNNs may need to be retrained whenever the noise environment changes in a significant way.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Machine learning and atomic layer deposition: Predicting saturation times from reactor growth profiles using artificial neural networks
In this work, we explore the application of deep neural networks to the optimization of atomic layer deposition (ALD) processes. In particular, we focus on a one-shot optimization problem, where we try to predict the optimal dose time that leads to saturation everywhere in the reactor based on thickness values measured at different points of an ALD reactor after a single trial growth. In order to tackle this problem, we introduce a dataset designed to train neural networks to predict saturation times based on these inputs for a cross-flow ALD reactor. Here, we then explore the predictive ability of artificial neural networks of different depths and sizes using a separate testing dataset to evaluate their accuracies. The results obtained show that networks trained using stochastic gradient descent methods can accurately predict saturation times without requiring any additional information on the surface kinetics. This provides a viable approach to minimize the number of experiments required to optimize new ALD processes in a known reactor, and it highlights the way machine learning can be leveraged for thin film growth and manufacturing. While the datasets and training procedure depend on the reactor geometry, the trained neural networks provide a general surrogate model connecting thickness values and trial dose times with optimal saturation times that can be reused for different ALD processes within the same reactor.
36 MATERIALS SCIENCE↗
deep-taxon v0.1
deep-taxon is a package for training neural networks for classifying genomic sequence data. deep-taxon provides tools for converting genomic sequence data into high performance computing file formats capable of training neural networks at scale.
Tritt, Andrew↗
Neural network based automatic limit prediction and avoidance system and method
A method for performance envelope boundary cueing for a vehicle control system comprises the steps of formulating a prediction system for a neural network and training the neural network to predict values of limited parameters as a function of current control positions and current vehicle operating conditions. The method further comprises the steps of applying the neural network to the control system of the vehicle, where the vehicle has capability for measuring current control positions and current vehicle operating conditions. The neural network generates a map of current control positions and vehicle operating conditions versus the limited parameters in a pre-determined vehicle operating condition. The method estimates critical control deflections from the current control positions required to drive the vehicle to a performance envelope boundary. Finally, the method comprises the steps of communicating the critical control deflection to the vehicle control system; and driving the vehicle control system to provide a tactile cue to an operator of the vehicle as the control positions approach the critical control deflections.
Calise, Anthony J.↗