Physics-Informed Polynomial Chaos Expansions

Surrogate modeling of costly mathematical models representing physical systems is challenging since it is typically not possible to create a large experimental design. Thus, it is beneficial to constrain the approximation to adhere to the known physics of the model. This paper presents a novel methodology for the construction of physics-informed polynomial chaos expansions (PCE) that combines the conventional experimental design with additional constraints from the physics of the model. Physical constraints investigated in this paper are represented by a set of differential equations and specified boundary conditions. A computationally efficient means for construction of physically constrained PCE is proposed and compared to standard sparse PCE. It is shown that the proposed algorithms lead to superior accuracy of the approximation and does not add significant computational burden. Although the main purpose of the proposed method lies in combining data and physical constraints, we show that physically constrained PCEs can be constructed from differential equations and boundary conditions alone without requiring evaluations of the original model. We further show that the constrained PCEs can be easily applied for uncertainty quantification through analytical post-processing of a reduced PCE filtering out the influence of all deterministic space-time variables. Several deterministic examples of increasing complexity are provided and the proposed method is applied for uncertainty quantification.

Learning thermodynamically constrained equations of state with uncertainty

Numerical simulations of high energy-density experiments require equation of state (EOS) models that relate a material's thermodynamic state variables -- specifically pressure, volume/density, energy, and temperature. EOS models are typically constructed using a semi-empirical parametric methodology, which assumes a physics-informed functional form with many tunable parameters calibrated using experimental/simulation data. Since there are inherent uncertainties in the calibration data (parametric uncertainty) and the assumed functional EOS form (model uncertainty), it is essential to perform uncertainty quantification (UQ) to improve confidence in the EOS predictions. Model uncertainty is challenging for UQ studies since it requires exploring the space of all possible physically consistent functional forms. Thus, it is often neglected in favor of parametric uncertainty, which is easier to quantify without violating thermodynamic laws. This work presents a data-driven machine learning approach to constructing EOS models that naturally captures model uncertainty while satisfying the necessary thermodynamic consistency and stability constraints. We propose a novel framework based on physics-informed Gaussian process regression (GPR) that automatically captures total uncertainty in the EOS and can be jointly trained on both simulation and experimental data sources. A GPR model for the shock Hugoniot is derived and its uncertainties are quantified using the proposed framework. We apply the proposed model to learn the EOS for the diamond solid state of carbon, using both density functional theory data and experimental shock Hugoniot data to train the model and show that the prediction uncertainty reduces by considering the thermodynamic constraints.

AdverSAR: Adversarial Search and Rescue via Multi-Agent Reinforcement Learning

Search and Rescue (SAR) missions in remote environments often employ autonomous multi-robot systems that learn, plan, and execute a combination of local single-robot control actions, group primitives, and global mission-oriented coordination and collaboration. Often, SAR coordination strategies are manually designed by human experts who can remotely control the multi-robot system and enable semi-autonomous operations. However, in remote environments where connectivity is limited and human intervention is often not possible, decentralized collaboration strategies are needed for fully-autonomous operations. Nevertheless, decentralized coordination may be ineffective in adversarial environments due to sensor noise, actuation faults, or manipulation of inter-agent communication data. In this paper, we propose an algorithmic approach based on adversarial multi-agent reinforcement learning (MARL) that allows robots to efficiently coordinate their strategies in the presence of adversarial inter-agent communications. In our setup, the objective of the multi-robot team is to discover targets strategically in an obstacle-strewn geographical area by minimizing the average time needed to find the targets. It is assumed that the robots have no prior knowledge of the target locations, and they can interact with only a subset of neighboring robots at any time. Based on the centralized training with decentralized execution (CTDE) paradigm in MARL, we utilize a hierarchical meta-learning framework to learn dynamic team-coordination modalities and discover emergent team behavior under complex cooperative-competitive scenarios. The effectiveness of our approach is demonstrated on a collection of prototype grid-world environments with different specifications of benign and adversarial agents, target locations, and agent rewards.

Developing and Validating Semi-Markov Occupancy Generative Models: A Technical Report

This report documents recent technical work on developing and validating stochastic occupancy models in commercial buildings, performed by the Pacific Northwest National Laboratory (PNNL) as part of the Sensor Impact Evaluation and Verification project under the U.S. Department of Energy (DOE) Building Technologies Office (BTO). In this report, we present our work on developing and validating inhomogeneous semi-Markov chain models for generating sequences of zone-level occupancy presence and occupancy counts in a commercial building. Real datasets are used to learn and validate the generative occupancy models. Relevant metrics such as normalized Jensen-Shannon distance (NJSD) are used to demonstrate the ability of the models to express realistic occupancy behavioral patterns.

Deploying deep learning in OpenFOAM with TensorFlow

We outline the development of a data science module within OpenFOAM which allows for the in-situ deployment of trained deep learning architectures for general-purpose predictive tasks. This module is constructed with the TensorFlow C API and is integrated into OpenFOAM as an application that may be linked at run time. Notably, our formulation precludes any restrictions related to the type of neural network architecture (i.e., convolutional, fully-connected, etc.). This allows for potential studies of complicated neural architectures for practical CFD problems. In addition, the proposed module outlines a path towards an open-source, unified and transparent framework for computational fluid dynamics and machine learning.

Bayesian Neural Networks at Scale: A Performance Analysis and Pruning Study

Bayesian neural Networks (BNNs) are a promising method of obtaining statistical uncertainties for neural network predictions but with a higher computational overhead which can limit their practical usage. This work explores the use of high performance computing with distributed training to address the challenges of training BNNs at scale. We present a performance and scalability comparison of training the VGG-16 and Resnet-18 models on a Cray-XC40 cluster. We demonstrate that network pruning can speed up inference without accuracy loss and provide an open source software package, {\it{BPrune}} to automate this pruning. For certain models we find that pruning up to 80\% of the network results in only a 7.0\% loss in accuracy. With the development of new hardware accelerators for Deep Learning, BNNs are of considerable interest for benchmarking performance. This analysis of training a BNN at scale outlines the limitations and benefits compared to a conventional neural network.

A Machine Learning Application for Raising WASH Awareness in the Times of COVID-19 Pandemic

Proactive management of an Infodemic that grows faster than the underlying epidemic is a modern-day challenge. This requires raising awareness and sensitization with the correct information in order to prevent and contain outbreaks such as the ongoing COVID-19 pandemic. Therefore, there is a fine balance between continuous awareness-raising by providing new information and the risk of misinformation. In this work, we address this gap by creating a life-long learning application that delivers authentic information to users in Hindi and English, the most widely used languages in India. It does this by matching sources of verified and authentic information such as the WHO reports against daily news by using machine learning and natural language processing. It delivers the narrated content in Hindi by using state-of-the-art text to speech engines. Finally, the approach allows user input for continuous improvement of news feed relevance daily. We demonstrate this approach for Water, Sanitation, Hygiene information for containment of the COVID-19 pandemic. Thirteen combinations of pre-processing strategies, word-embeddings, and similarity metrics were evaluated by eight human users via calculation of agreement statistics. The best performing combination achieved a Cohen's Kappa of 0.54 and was deployed as On AIr, WashKaro's AI-powered back-end. We introduced a novel way of contact tracing, deploying the Bluetooth sensors of an individual's smartphone and automatic recording of physical interactions with other users. Additionally, the application also features a symptom self-assessment tool based on WHO-approved guidelines, human-curated and vetted information to reach out to the community as audio-visual content in local languages. WashKaro - http://tiny.cc/WashKaro

Learning a Deep Convolution Network with Turing Test Adversaries for Microscopy Image Super Resolution

Adversarially trained deep neural networks have significantly improved performance of single image super resolution, by hallucinating photorealistic local textures, thereby greatly reducing the perception difference between a real high resolution image and its super resolved (SR) counterpart. However, application to medical imaging requires preservation of diagnostically relevant features while refraining from introducing any diagnostically confusing artifacts. We propose using a deep convolutional super resolution network (SRNet) trained for (i) minimising reconstruction loss between the real and SR images, and (ii) maximally confusing learned relativistic visual Turing test (rVTT) networks to discriminate between (a) pair of real and SR images (T1) and (b) pair of patches in real and SR selected from region of interest (T2). The adversarial loss of T1 and T2 while backpropagated through SRNet helps it learn to reconstruct pathorealism in the regions of interest such as white blood cells (WBC) in peripheral blood smears or epithelial cells in histopathology of cancerous biopsy tissues, which are experimentally demonstrated here. Experiments performed for measuring signal distortion loss using peak signal to noise ratio (pSNR) and structural similarity (SSIM) with variation of SR scale factors, impact of rVTT adversarial losses, and impact on reporting using SR on a commercially available artificial intelligence (AI) digital pathology system substantiate our claims.

Developing a Portable Natural Language Processing Based Phenotyping System

This paper presents a portable phenotyping system that is capable of integrating both rule-based and statistical machine learning based approaches. Our system utilizes UMLS to extract clinically relevant features from the unstructured text and then facilitates portability across different institutions and data systems by incorporating OHDSI's OMOP Common Data Model (CDM) to standardize necessary data elements. Our system can also store the key components of rule-based systems (e.g., regular expression matches) in the format of OMOP CDM, thus enabling the reuse, adaptation and extension of many existing rule-based clinical NLP systems. We experimented with our system on the corpus from i2b2's Obesity Challenge as a pilot study. Our system facilitates portable phenotyping of obesity and its 15 comorbidities based on the unstructured patient discharge summaries, while achieving a performance that often ranked among the top 10 of the challenge participants. This standardization enables a consistent application of numerous rule-based and machine learning based classification techniques downstream.