arXiv subjects

Prasanna Balaprakash

Publications and source records attributed to Prasanna Balaprakash.

104 records · Page 6Linked to original sources

arXiv2020

Neural network representability of fully ionized plasma fluid model closures

The closure problem in fluid modeling is a well-known challenge to modelers aiming to accurately describe their system of interest. Over many years, analytic formulations in a wide range of regimes have been presented but a practical, generalized fluid closure for magnetized plasmas remains an elusive goal. In this study, as a first step towards constructing a novel data based approach to this problem, we apply ever-maturing machine learning methods to assess the capability of neural network architectures to reproduce crucial physics inherent in popular magnetized plasma closures. We find encouraging results, indicating the applicability of neural networks to closure physics but also arrive at recommendations on how one should choose appropriate network architectures for given locality properties dictated by underlying physics of the plasma.

physics.comp-ph↗

arXiv2020

Constrained Deep Reinforcement Learning for Energy Sustainable Multi-UAV based Random Access IoT Networks with NOMA

In this paper, we apply the Non-Orthogonal Multiple Access (NOMA) technique to improve the massive channel access of a wireless IoT network where solar-powered Unmanned Aerial Vehicles (UAVs) relay data from IoT devices to remote servers. Specifically, IoT devices contend for accessing the shared wireless channel using an adaptive $p$-persistent slotted Aloha protocol; and the solar-powered UAVs adopt Successive Interference Cancellation (SIC) to decode multiple received data from IoT devices to improve access efficiency. To enable an energy-sustainable capacity-optimal network, we study the joint problem of dynamic multi-UAV altitude control and multi-cell wireless channel access management of IoT devices as a stochastic control problem with multiple energy constraints. To learn an optimal control policy, we first formulate this problem as a Constrained Markov Decision Process (CMDP), and propose an online model-free Constrained Deep Reinforcement Learning (CDRL) algorithm based on Lagrangian primal-dual policy optimization to solve the CMDP. Extensive simulations demonstrate that our proposed algorithm learns a cooperative policy among UAVs in which the altitude of UAVs and channel access probability of IoT devices are dynamically and jointly controlled to attain the maximal long-term network capacity while maintaining energy sustainability of UAVs. The proposed algorithm outperforms Deep RL based solutions with reward shaping to account for energy costs, and achieves a temporal average system capacity which is $82.4\%$ higher than that of a feasible DRL based solution, and only $6.47\%$ lower compared to that of the energy-constraint-free system.

cs.NI↗

arXiv2019

Learning to Optimize Variational Quantum Circuits to Solve Combinatorial Problems

Quantum computing is a computational paradigm with the potential to outperform classical methods for a variety of problems. Proposed recently, the Quantum Approximate Optimization Algorithm (QAOA) is considered as one of the leading candidates for demonstrating quantum advantage in the near term. QAOA is a variational hybrid quantum-classical algorithm for approximately solving combinatorial optimization problems. The quality of the solution obtained by QAOA for a given problem instance depends on the performance of the classical optimizer used to optimize the variational parameters. In this paper, we formulate the problem of finding optimal QAOA parameters as a learning task in which the knowledge gained from solving training instances can be leveraged to find high-quality solutions for unseen test instances. To this end, we develop two machine-learning-based approaches. Our first approach adopts a reinforcement learning (RL) framework to learn a policy network to optimize QAOA circuits. Our second approach adopts a kernel density estimation (KDE) technique to learn a generative model of optimal QAOA parameters. In both approaches, the training procedure is performed on small-sized problem instances that can be simulated on a classical computer; yet the learned RL policy and the generative model can be used to efficiently solve larger problems. Extensive simulations using the IBM Qiskit Aer quantum circuit simulator demonstrate that our proposed RL- and KDE-based approaches reduce the optimality gap by factors up to 30.15 when compared with other commonly used off-the-shelf optimizers.

cs.LG↗

arXiv2019

Reinforcement-Learning-Based Variational Quantum Circuits Optimization for Combinatorial Problems

Quantum computing exploits basic quantum phenomena such as state superposition and entanglement to perform computations. The Quantum Approximate Optimization Algorithm (QAOA) is arguably one of the leading quantum algorithms that can outperform classical state-of-the-art methods in the near term. QAOA is a hybrid quantum-classical algorithm that combines a parameterized quantum state evolution with a classical optimization routine to approximately solve combinatorial problems. The quality of the solution obtained by QAOA within a fixed budget of calls to the quantum computer depends on the performance of the classical optimization routine used to optimize the variational parameters. In this work, we propose an approach based on reinforcement learning (RL) to train a policy network that can be used to quickly find high-quality variational parameters for unseen combinatorial problem instances. The RL agent is trained on small problem instances which can be simulated on a classical computer, yet the learned RL policy is generalizable and can be used to efficiently solve larger instances. Extensive simulations using the IBM Qiskit Aer quantum circuit simulator demonstrate that our trained RL policy can reduce the optimality gap by a factor up to 8.61 compared with other off-the-shelf optimizers tested.

cs.LG↗

arXiv2019

Value-Added Chemical Discovery Using Reinforcement Learning

Computer-assisted synthesis planning aims to help chemists find better reaction pathways faster. Finding viable and short pathways from sugar molecules to value-added chemicals can be modeled as a retrosynthesis planning problem with a catalyst allowed. This is a crucial step in efficient biomass conversion. The traditional computational chemistry approach to identifying possible reaction pathways involves computing the reaction energies of hundreds of intermediates, which is a critical bottleneck in silico reaction discovery. Deep reinforcement learning has shown in other domains that a well-trained agent with little or no prior human knowledge can surpass human performance. While some effort has been made to adapt machine learning techniques to the retrosynthesis planning problem, value-added chemical discovery presents unique challenges. Specifically, the reaction can occur in several different sites in a molecule, a subtle case that has never been treated in previous works. With a more versatile formulation of the problem as a Markov decision process, we address the problem using deep reinforcement learning techniques and present promising preliminary results.

cs.OH↗

arXiv2019

Using recurrent neural networks for nonlinear component computation in advection-dominated reduced-order models

Rapid simulations of advection-dominated problems are vital for multiple engineering and geophysical applications. In this paper, we present a long short-term memory neural network to approximate the nonlinear component of the reduced-order model (ROM) of an advection-dominated partial differential equation. This is motivated by the fact that the nonlinear term is the most expensive component of a successful ROM. For our approach, we utilize a Galerkin projection to isolate the linear and the transient components of the dynamical system and then use discrete empirical interpolation to generate training data for supervised learning. We note that the numerical time-advancement and linear-term computation of the system ensure a greater preservation of physics than does a process that is fully modeled. Our results show that the proposed framework recovers transient dynamics accurately without nonlinear term computations in full-order space and represents a cost-effective alternative to solely equation-based ROMs.

cs.LG↗

arXiv2019

MaLTESE: Large-Scale Simulation-Driven Machine Learning for Transient Driving Cycles

Optimal engine operation during a transient driving cycle is the key to achieving greater fuel economy, engine efficiency, and reduced emissions. In order to achieve continuously optimal engine operation, engine calibration methods use a combination of static correlations obtained from dynamometer tests for steady-state operating points and road and/or track performance data. As the parameter space of control variables, design variable constraints, and objective functions increases, the cost and duration for optimal calibration become prohibitively large. In order to reduce the number of dynamometer tests required for calibrating modern engines, a large-scale simulation-driven machine learning approach is presented in this work. A parallel, fast, robust, physics-based reduced-order engine simulator is used to obtain performance and emission characteristics of engines over a wide range of control parameters under various transient driving conditions (drive cycles). We scale the simulation up to 3,906 nodes of the Theta supercomputer at the Argonne Leadership Computing Facility to generate data required to train a machine learning model. The trained model is then used to predict various engine parameters of interest. Our results show that a deep-neural-network-based surrogate model achieves high accuracy for various engine parameters such as exhaust temperature, exhaust pressure, nitric oxide, and engine torque. Once trained, the deep-neural-network-based surrogate model is fast for inference: it requires about 16 micro sec for predicting the engine performance and emissions for a single design configuration compared with about 0.5 s per configuration with the engine simulator. Moreover, we demonstrate that transfer learning and retraining can be leveraged to incrementally retrain the surrogate model to cope with new configurations that fall outside the training data space.

cs.LG↗

arXiv2019

Balsam: Automated Scheduling and Execution of Dynamic, Data-Intensive HPC Workflows

We introduce the Balsam service to manage high-throughput task scheduling and execution on supercomputing systems. Balsam allows users to populate a task database with a variety of tasks ranging from simple independent tasks to dynamic multi-task workflows. With abstractions for the local resource scheduler and MPI environment, Balsam dynamically packages tasks into ensemble jobs and manages their scheduling lifecycle. The ensembles execute in a pilot "launcher" which (i) ensures concurrent, load-balanced execution of arbitrary serial and parallel programs with heterogeneous processor requirements, (ii) requires no modification of user applications, (iii) is tolerant of task-level faults and provides several options for error recovery, (iv) stores provenance data (e.g task history, error logs) in the database, (v) supports dynamic workflows, in which tasks are created or killed at runtime. Here, we present the design and Python implementation of the Balsam service and launcher. The efficacy of this system is illustrated using two case studies: hyperparameter optimization of deep neural networks, and high-throughput single-point quantum chemistry calculations. We find that the unique combination of flexible job-packing and automated scheduling with dynamic (pilot-managed) execution facilitates excellent resource utilization. The scripting overheads typically needed to manage resources and launch workflows on supercomputers are substantially reduced, accelerating workflow development and execution.

cs.DC↗

arXiv2019

Site-specific graph neural network for predicting protonation energy of oxygenate molecules

Bio-oil molecule assessment is essential for the sustainable development of chemicals and transportation fuels. These oxygenated molecules have adequate carbon, hydrogen, and oxygen atoms that can be used for developing new value-added molecules (chemicals or transportation fuels). One motivation for our study stems from the fact that a liquid phase upgrading using mineral acid is a cost-effective chemical transformation. In this chemical upgrading process, adding a proton (positively charged atomic hydrogen) to an oxygen atom is a central step. The protonation energies of oxygen atoms in a molecule determine the thermodynamic feasibility of the reaction and likely chemical reaction pathway. A quantum chemical model based on coupled cluster theory is used to compute accurate thermochemical properties such as the protonation energies of oxygen atoms and the feasibility of protonation-based chemical transformations. However, this method is too computationally expensive to explore a large space of chemical transformations. We develop a graph neural network approach for predicting protonation energies of oxygen atoms of hundreds of bioxygenate molecules to predict the feasibility of aqueous acidic reactions. Our approach relies on an iterative local nonlinear embedding that gradually leads to global influence of distant atoms and a output layer that predicts the protonation energy. Our approach is geared to site-specific predictions for individual oxygen atoms of a molecule in comparison with commonly used graph convolutional networks that focus on a singular molecular property prediction. We demonstrate that our approach is effective in learning the location and magnitudes of protonation energies of oxygenated molecules.

physics.chem-ph↗

arXiv2019

Time-series learning of latent-space dynamics for reduced-order model closure

We study the performance of long short-term memory networks (LSTMs) and neural ordinary differential equations (NODEs) in learning latent-space representations of dynamical equations for an advection-dominated problem given by the viscous Burgers equation. Our formulation is devised in a non-intrusive manner with an equation-free evolution of dynamics in a reduced space with the latter being obtained through a proper orthogonal decomposition. In addition, we leverage the sequential nature of learning for both LSTMs and NODEs to demonstrate their capability for closure in systems which are not completely resolved in the reduced space. We assess our hypothesis for two advection-dominated problems given by the viscous Burgers equation. It is observed that both LSTMs and NODEs are able to reproduce the effects of the absent scales for our test cases more effectively than intrusive dynamics evolution through a Galerkin projection. This result empirically suggests that time-series learning techniques implicitly leverage a memory kernel for coarse-grained system closure as is suggested through the Mori-Zwanzig formalism.

physics.comp-ph↗

arXiv2019

Scalable Reinforcement-Learning-Based Neural Architecture Search for Cancer Deep Learning Research

Cancer is a complex disease, the understanding and treatment of which are being aided through increases in the volume of collected data and in the scale of deployed computing power. Consequently, there is a growing need for the development of data-driven and, in particular, deep learning methods for various tasks such as cancer diagnosis, detection, prognosis, and prediction. Despite recent successes, however, designing high-performing deep learning models for nonimage and nontext cancer data is a time-consuming, trial-and-error, manual task that requires both cancer domain and deep learning expertise. To that end, we develop a reinforcement-learning-based neural architecture search to automate deep-learning-based predictive model development for a class of representative cancer data. We develop custom building blocks that allow domain experts to incorporate the cancer-data-specific characteristics. We show that our approach discovers deep neural network architectures that have significantly fewer trainable parameters, shorter training time, and accuracy similar to or higher than those of manually designed architectures. We study and demonstrate the scalability of our approach on up to 1,024 Intel Knights Landing nodes of the Theta supercomputer at the Argonne Leadership Computing Facility.

cs.LG↗

arXiv2019

Neuromorphic Architecture Optimization for Task-Specific Dynamic Learning

The ability to learn and adapt in real time is a central feature of biological systems. Neuromorphic architectures demonstrating such versatility can greatly enhance our ability to efficiently process information at the edge. A key challenge, however, is to understand which learning rules are best suited for specific tasks and how the relevant hyperparameters can be fine-tuned. In this work, we introduce a conceptual framework in which the learning process is integrated into the network itself. This allows us to cast meta-learning as a mathematical optimization problem. We employ DeepHyper, a scalable, asynchronous model-based search, to simultaneously optimize the choice of meta-learning rules and their hyperparameters. We demonstrate our approach with two different datasets, MNIST and FashionMNIST, using a network architecture inspired by the learning center of the insect brain. Our results show that optimal learning rules can be dataset-dependent even within similar tasks. This dependency demonstrates the importance of introducing versatility and flexibility in the learning algorithms. It also illuminates experimental findings in insect neuroscience that have shown a heterogeneity of learning rules within the insect mushroom body.

cs.LG↗

arXiv2019

Neuromorphic Acceleration for Approximate Bayesian Inference on Neural Networks via Permanent Dropout

As neural networks have begun performing increasingly critical tasks for society, ranging from driving cars to identifying candidates for drug development, the value of their ability to perform uncertainty quantification (UQ) in their predictions has risen commensurately. Permanent dropout, a popular method for neural network UQ, involves injecting stochasticity into the inference phase of the model and creating many predictions for each of the test data. This shifts the computational and energy burden of deep neural networks from the training phase to the inference phase. Recent work has demonstrated near-lossless conversion of classical deep neural networks to their spiking counterparts. We use these results to demonstrate the feasibility of conducting the inference phase with permanent dropout on spiking neural networks, mitigating the technique's computational and energy burden, which is essential for its use at scale or on edge platforms. We demonstrate the proposed approach via the Nengo spiking neural simulator on a combination drug therapy dataset for cancer treatment, where UQ is critical. Our results indicate that the spiking approximation gives a predictive distribution practically indistinguishable from that given by the classical network.

stat.ML↗

arXiv2019

Phase Segmentation in Atom-Probe Tomography Using Deep Learning-Based Edge Detection

Atom-probe tomography (APT) facilitates nano- and atomic-scale characterization and analysis of microstructural features. Specifically, APT is well suited to study the interfacial properties of granular or heterophase systems. Traditionally, the identification of the interface between, for precipitate and matrix phases, in APT data has been obtained either by extracting iso-concentration surfaces based on a user-supplied concentration value or by manually perturbing the concentration value until the iso-concentration surface qualitatively matches the interface. These approaches are subjective, not scalable, and may lead to inconsistencies due to local composition inhomogeneities. We propose a digital image segmentation approach based on deep neural networks that transfer learned knowledge from natural images to automatically segment the data obtained from APT into different phases. This approach not only provides an efficient way to segment the data and extract interfacial properties but does so without the need for expensive interface labeling for training the segmentation model. We consider here a system with a precipitate phase in a matrix and with three different interface modalities---layered, isolated, and interconnected---that are obtained for different relative geometries of the precipitate phase. We demonstrate the accuracy of our segmentation approach through qualitative visualization of the interfaces, as well as through quantitative comparisons with proximity histograms obtained by using more traditional approaches.

cond-mat.mtrl-sci↗