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At least 163 records · Page 9

ASK: Adversarial Soft k-Nearest Neighbor Attack and Defense

K-Nearest Neighbor (kNN)-based deep learning methods have been applied to many applications due to their simplicity and geometric interpretability. However, the robustness of kNN-based deep classification models has not been thoroughly explored and kNN attack strategies are underdeveloped. In this paper, we first propose an Adversarial Soft kNN (ASK) loss for developing more effective kNN-based deep neural network attack strategies and designing better defense methods against them. Our ASK loss provides a differentiable surrogate of the expected kNN classification error. It is also interpretable as it preserves the mutual information between the perturbed input and the in-class-reference data. We use the ASK loss to design a novel attack method called the ASK-Attack (ASK-Atk), which shows superior attack efficiency and accuracy degradation relative to previous kNN attacks on hidden layers. We then derive an ASK-Defense (ASK-Def) method that optimizes the worst-case ASK training loss. Experiments on CIFAR-10 (ImageNet) show that (i) ASK-Atk achieves ≥13% (≥ 13% ) improvement in attack success rate over previous kNN attacks, and (ii) ASK-Def outperforms the conventional adversarial training method by ≥ 6.9% (≥ 3.5% ) in terms of robustness improvement. Relevant codes are available at https://github.com/wangren09/ASK .

97 MATHEMATICS AND COMPUTING↗

Parameters, Properties, and Process: Conditional Neural Generation of Realistic SEM Imagery Toward ML-Assisted Advanced Manufacturing

Abstract The research and development cycle of advanced manufacturing processes traditionally requires a large investment of time and resources. Experiments can be expensive and are hence conducted on relatively small scales. This poses problems for typically data-hungry machine learning tools which could otherwise expedite the development cycle. We build upon prior work by applying conditional generative adversarial networks (GANs) to scanning electron microscope (SEM) imagery from an emerging advanced manufacturing process, shear-assisted processing and extrusion (ShAPE). We generate realistic images conditioned on temper and either experimental parameters or material properties. In doing so, we are able to integrate machine learning into the development cycle, by allowing a user to immediately visualize the microstructure that would arise from particular process parameters or properties. This work forms a technical backbone for a fundamentally new approach for understanding manufacturing processes in the absence of first-principle models. By characterizing microstructure from a topological perspective, we are able to evaluate our models’ ability to capture the breadth and diversity of experimental scanning electron microscope (SEM) samples. Our method is successful in capturing the visual and general microstructural features arising from the considered process, with analysis highlighting directions to further improve the topological realism of our synthetic imagery.

36 MATERIALS SCIENCE↗

Diffusion-Model-Assisted Supervised Learning of Generative Models for Density Estimation

Here, we present a supervised learning framework of training generative models for density estimation. Generative models, including generative adversarial networks (GANs), normalizing flows, and variational auto-encoders (VAEs), are usually considered as unsupervised learning models, because labeled data are usually unavailable for training. Despite the success of the generative models, there are several issues with the unsupervised training, e.g., requirement of reversible architectures, vanishing gradients, and training instability. To enable supervised learning in generative models, we utilize the score-based diffusion model to generate labeled data. Unlike existing diffusion models that train neural networks to learn the score function, we develop a training-free score estimation method. This approach uses mini-batch-based Monte Carlo estimators to directly approximate the score function at any spatial-temporal location in solving an ordinary differential equation (ODE), corresponding to the reverse-time stochastic differential equation (SDE). This approach can offer both high accuracy and substantial time savings in neural network training. Once the labeled data are generated, we can train a simple, fully connected neural network to learn the generative model in the supervised manner. Compared with existing normalizing flow models, our method does not require the use of reversible neural networks and avoids the computation of the Jacobian matrix. Compared with existing diffusion models, our method does not need to solve the reverse-time SDE to generate new samples. As a result, the sampling efficiency is significantly improved. We demonstrate the performance of our method by applying it to a set of 2D datasets as well as real data from the University of California Irvine (UCI) repository.

97 MATHEMATICS AND COMPUTING↗

Materials representation and transfer learning for multi-property prediction

The adoption of machine learning in materials science has rapidly transformed materials property prediction. Hurdles limiting full capitalization of recent advancements in machine learning include the limited development of methods to learn the underlying interactions of multiple elements as well as the relationships among multiple properties to facilitate property prediction in new composition spaces. To address these issues, we introduce the Hierarchical Correlation Learning for Multi-property Prediction (H-CLMP) framework that seamlessly integrates: (i) prediction using only a material's composition, (ii) learning and exploitation of correlations among target properties in multi-target regression, and (iii) leveraging training data from tangential domains via generative transfer learning. The model is demonstrated for prediction of spectral optical absorption of complex metal oxides spanning 69 three-cation metal oxide composition spaces. H-CLMP accurately predicts non-linear composition-property relationships in composition spaces for which no training data are available, which broadens the purview of machine learning to the discovery of materials with exceptional properties. This achievement results from the principled integration of latent embedding learning, property correlation learning, generative transfer learning, and attention models. The best performance is obtained using H-CLMP with transfer learning [H-CLMP(T)] wherein a generative adversarial network is trained on computational density of states data and deployed in the target domain to augment prediction of optical absorption from composition. H-CLMP(T) aggregates multiple knowledge sources with a framework that is well suited for multi-target regression across the physical sciences.

36 MATERIALS SCIENCE↗

Massive all-atom analysis of 2D materials with quantum properties (Final report)

Improvements in microscopy have enabled the acquisition of data at a scale that is difficult to process manually, making automated machine learning approaches to analyzing experimental images essential. In this project, we developed and applied machine learning (ML) workflows for atomic resolution scanning transmission electron microscopy (STEM) images. This development included improving both methodology as well as generating user-friendly codes. We developed machine learning architectures which, after training, automatically identify the location and types of defects throughout a material. We used these data to produce class-averaged images of 2D atomic coordinates with up to 0.3 pm precision, uncovering the structure and oscillations of long-range strain fields around point defects in WSe 2-2x Te 2x . We also resolved a long-standing problem in this field in the training of ML models, a lack of labeled experimental data, by developing a cycle-GAN that transformed simulated-generated labeled data into labeled data indistinguishable from experiment and therefore suitable for training. This removed the remaining parts of the ML data processing workflow where human intervention was still critical and therefore a bottleneck to working at scale. Codes have been developed and released for this full machine learning workflow. ML approaches to partially automate STEM acquisition were also developed. Finally we applied ML and other advanced data processing methods to several materials science problems in two-dimensional materials, including studying the evolution of hyperuniformity with defect concentration in WSe2, understanding phase transformations in transition metal dichalcogenides during in-situ heating in the STEM, and exploring how 2D interfaces transform from twisted into aligned structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

miniGAN: A Generative Adversarial Network proxy application WBS 2.2.6.08 ECP-2.1.3 (Q3 FY2020 Milestone Report) (V.1.0)

In order to support the machine learning co-design needs of ECP applications in current and future DOE HPC hardware, we have developed a generative adversarial network (GAN) proxy application, miniGAN, that has been released through the ECP proxy application suite. The proxy application is representative of the needs of ExaLearn's target applications, specifically the Cosmoflow and ExaGAN cosmology applications and the ExaWind energy application. The proxy application also demonstrates the first use of performance portable kernels within widely-used machine learning frameworks: PyTorch (Facebook) and Horovod (Uber). We provide performance scaling results for similar workloads to ExaGAN and a profile of individual GAN training components.

97 MATHEMATICS AND COMPUTING↗

Spatiotemporal Super-Resolution with Generative Machine Learning for Creating Renewable Energy Resource Data Under Climate Change Scenarios

As we plan for a future with higher penetrations of renewables and increasing electrification, it becomes more important to understand how the electricity grid will operate under a variety of weather events. We must also consider that the weather our future grid will experience will be different and possibly more extreme than the historical weather that we have extensive data for. We can use data from global climate models (GCMs) to help understand how our climate may change over the next several decades, but there is often a significant gap between the low-resolution GCM data and the high-resolution weather data required to study power systems under specific weather events. Therefore, our objective in this work is to develop tools that can bridge this gap by using low-resolution GCM data to create realistic high-resolution weather datasets that can be used to study renewable energy generation and electricity demand. To accomplish this objective, we have developed a set of generative machine learning models that can rapidly downscale GCM daily average output data at an approximate grid resolution of 100km to hourly data at an approximate 4 km grid resolution. The models can be used to create high resolution data from nearly any GCM included in the Coupled Model Intercomparison Project (CMIP) Phase 5 or 6. Our methods include all datasets regularly used to study the integration of wind and solar power plants as well as changes in electricity demand due to heating and cooling loads. These models and datasets enable power systems modelers to study climate change-influenced weather events and their impact on the grid. We have downscaled and validated wind, solar, temperature, and humidity data with very promising results. The generative machine learning methods are computationally efficient and produce data that has similar statistical characteristics to current state-of-the-art historical datasets. We have trained initial generative models and produced an initial dataset collectively referred to as Sup3rCC: Super-Resolved Renewable Energy Resource Data with Climate Change Impacts. The data covers a (mostly) historical period from 2015-2025 and a future period from 2050-2059. We have also taken hypothetical high-electrification load data and scaled the heating and cooling loads with respect to the 2050-2059 high-resolution Sup3rCC meteorology. The results show how future levels of renewable energy generation and electrified load may be impacted by climate change, setting the stage for capacity expansion models to consider a dynamic climate through model years.

climate change↗

Enhancing Cyber Resilience of Networked Microgrids using Vertical Federated Reinforcement Learning

This paper presents a novel federated reinforcement learning (Fed-RL) methodology to inject sufficient resiliency into the operations of the network of microgrids. We consider adversarial actions to the voltage and power control loop reference signals at the grid forming (GFM) inverters in the microgrids which are essential to integrate renewable resources. Therefore, we formulate a resilient reinforcement learning training setup that uses these adversarial injections to generate episodic trajectories and train the RL agents to alleviate their impact on performance. To circumvent the concerns about data-sharing and privacy for different owners of the microgrids in the networked setting, we bring in the aspects of the federated operation to propose novel Fed-RL algorithms. As the dynamics of each microgrid are coupled due to electrical interlinks, the conventional federated RL approaches using decoupled independent environments are not applicable, which leads us to propose a multi-agent vertically federated variation of actor-critic algorithms, namely federated soft actor-critic (FedSAC). We have performed numerical simulations on an IEEE 123-bus benchmark test feeder with three microgrids by creating a customized simulation setup by encapsulating the microgrid dynamic simulations in GridLAB-D/HELICS co-simulation platform with the OpenAI Gym environment and validated the proposed resilient and secured learning methodology.

Artificial Intelligence (AI), reinforcement learni↗

Resilient information and inference networks under mixed-trust sensing

With ubiquitous digitization, sensing, and computational intelligence deployed in increasingly more and broader domains, including critical infrastructure, potentially misleading and destabilizing effects of multimodal anomalies and adversarial behavior are growing in importance. Here, we develop randomized and reinforcement learning-based strategies for strategically recruiting and utilizing deployed (and, thus, vulnerable and potentially faulty and/or compromised) nodes from information and inference networks, while defending against adversaries that attempt to misguide assessments of inferred variables. Recognizing that, besides communication and other costs, sampling from any observable node can either provide true data or dangerously expose our inference to misinformation (without being easily distinguishable what actually happens), the proposed strategies proceed by progressively recruiting nodes and cautiously scaling their information contribution based on assumed, or, in our reinforcement learning approach, intelligently weighed trustworthiness, with the learning approach also considering network-wide, threat-inclusive risk/value tradeoffs. While avoiding the hardware, communication, analytical and computational burden of explicit redundancy, the proposed defensive schemes enable on-the-fly assessments of underlying processes, and system-wide situational awareness with demonstrable resilience against adversarial activities.

97 - MATHEMATICS AND COMPUTING↗

Hiding-in-Plain-Sight (HiPS) Attack on CLIP for Targetted Object Removal from Images

Machine learning models are known to be vulnerable to adversarial attacks, but prior works have mostly focused on single-modalities. With the rise of large multi-modal models (LMMs) like CLIP, which combine vision and language capabilities, new vulnerabilities have emerged. However, these multimodal targeted attacks aim to completely change the model's output to what the adversary wants. In many realistic scenarios, an adversary might seek to make only subtle modifications to the output, so that the changes go unnoticed by downstream models or even by humans. We introduce Hiding-in-Plain-Sight (HiPS) attacks, a novel class of adversarial attacks that subtly modifies model predictions by selectively concealing target object(s), as if the target object was absent from the scene. We propose two HiPS attack variants, HiPS-cls and HiPS-cap, and demonstrate their effectiveness in transferring to downstream image captioning models, such as CLIP-Cap, for targeted object removal from image captions.

Daw, Arka [ORNL] (ORCID:0009000633191271)↗

Continuous conditional generative adversarial networks for data-driven solutions of poroelasticity with heterogeneous material properties

Machine learning-based data-driven modeling can allow computationally efficient time-dependent solutions of PDEs, such as those that describe subsurface multiphysical problems. In this work, our previous approach (Kadeethum et al., 2021d) of conditional generative adversarial networks (cGAN) developed for the solution of steady-state problems involving highly heterogeneous material properties is extended to time-dependent problems by adopting the concept of continuous cGAN (CcGAN). The CcGAN that can condition continuous variables is developed to incorporate the time domain through either element-wise addition or conditional batch normalization. Moreover, this framework can handle training data that contain different timestamps and then predict timestamps that do not exist in the training data. As a numerical example, the transient response of the coupled poroelastic process is studied in two different permeability fields: Zinn & Harvey transformation and a bimodal transformation. The proposed CcGAN uses heterogeneous permeability fields as input parameters while pressure and displacement fields over time are model output. Our results show that the model provides sufficient accuracy with computational speed-up. This robust framework will enable us to perform real-time reservoir management and robust uncertainty quantification in poroelastic problems.

97 MATHEMATICS AND COMPUTING↗

Power Grid Contingency Analysis with Machine Learning: A Brief Survey and Prospects

We briefly review previous applications of machine learning (ML) in power grid analyses and introduce our ongoing effort toward developing a generative-adversarial (GA) model for fast and reliable grid contingency analyses. According to our review, the persisting limitation of traditional ML techniques in grid analyses is the need for an exhaustive amount of training data for model generalization and accurate predictions. GA models overcome this limitation by first learning true data distribution from a small training set, from which new samples assimilating true data are generated with some variations. Subsequently, GA models can transfer learn or super-generalize with increased accuracy, that is, accurately predict n - (k + 2) contingencies from a small n - k training set and generated n - (k + 1) data. The joint effort between Idaho National Lab and Florida State University strives to develop a zero-shot and deep learning-based contingency analysis tool, named Smart Contingency Analysis Neural Network (SCANN), by leveraging the aforementioned advantages of GA models. The basic architecture of SCANN stems from the Latent Encoding of Atypical Perturbations network combined with an adversarial network, and it is designed to generate imbalanced power flow data from learned true data distributions for prediction purposes. Here we also introduce the abstract concept of resilience-chaos plots, a new resilience characterization tool proposed to complement SCANN by aiding in the assessment of large amounts of high-order contingency predictions.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Using artificial intelligence to detect human errors in nuclear power plants: A case in operation and maintenance

Human error (HE) is an important concern in safety-critical systems such as nuclear power plants (NPPs). HE has played a role in many accidents and outage incidents in NPPs. Despite the increased automation in NPPs, HE remains unavoidable. Hence, the need for HE detection is as important as HE prevention efforts. In NPPs, HE is rather rare. Hence, anomaly detection, a widely used machine learning technique for detecting rare anomalous instances, can be repurposed to detect potential HE. In this study, we develop an unsupervised anomaly detection technique based on generative adversarial networks (GANs) to detect anomalies in manually collected surveillance data in NPPs. More specifically, our GAN is trained to detect mismatches between automatically recorded sensor data and manually collected surveillance data, and hence, identify anomalous instances that can be attributed to HE. We test our GAN on both a real-world dataset and an external dataset obtained from a testbed, and we benchmark our results against state-of-the-art unsupervised anomaly detection algorithms, including one-class support vector machine and isolation forest. Our results show that the proposed GAN provides improved anomaly detection performance. Our study is promising for the future development of artificial intelligence based HE detection systems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Transfer Learning using Denoising Auto-Encoders for Cellular-Level Annotation of Tumor in Pathology Slides

Adversarial examples can produce altered classifications using only seemingly innocuous, imperceptible perturbations to the original image. The imperceptibility of adversarial perturbations suggests that the corresponding classifiers use decision criteria different than those of a human. In a medical setting, inexplicable decision criteria confound a pathologist’s willingness to trust machine-generated annotations. Here, we analyze denoising tumor detection models to see if they are robust to imperceptible adversarial perturbations. Moreover, to be more fully trusted by pathologists, we require tumor detectors that generate interpretable annotations which segment pathology slides into tumorous and normal regions at the cellular level. We therefore compare transfer learning based on two different autoencoder architectures, one derived from a deep denoising bottleneck autoencoder and one from an over-complete sparse autoencoder. Both autoencoders were first trained in an unsupervised manner on a set of pathology slides drawn from the Camelyon16 dataset. The latent representations produced by each autoencoder were then passed to separate neural networks that were trained in a supervised manner on binary tumor-normal masks generated by pathologists at cellular resolution. Both tumor detectors supported better than 90% AUC PR as measured by the area under the precision/recall curve on a held-out pathology slide. To assess the underlying decision criteria used by both tumor detectors, we constructed imperceptible adversarial examples which reduced the AUC PR of both models to less than 70%. Random noise of the same amplitude had almost no effect on the AUC PR of either model. Additionally, each tumor detector was resistant to adversarial “transfer” attacks targeting the other. The adversarial perturbations showed strong characteristic differences: the deep denoising models perturbations were a very diffuse, seemingly unrecognizable pattern while the sparse coding models perturbations showed traces of tissue cells.

47 OTHER INSTRUMENTATION↗

Deep learning Hamiltonians from disordered image data in quantum materials

The capabilities of image probe experiments are rapidly expanding, providing new information about quantum materials on unprecedented length- and timescales. Many such materials feature inhomogeneous electronic properties with intricate pattern formation on the observable surface. This rich spatial structure contains information about interactions, dimensionality, and disorder—a spatial encoding of the Hamiltonian driving the pattern formation. Image recognition techniques from machine learning are an excellent tool for interpreting information encoded in the spatial relationships in such images. Here, we develop a deep learning framework for using the rich information available in these spatial correlations in order to discover the underlying Hamiltonian driving the patterns. We first vet the method on a known case, scanning near-field optical microscopy on a thin film of V⁢O 2 . We then apply our trained convolutional neural network architecture to new optical microscope images of a different V⁢O 2 film as it goes through the metal-insulator transition. We find that a two-dimensional Hamiltonian with both interactions and random field disorder is required to explain the intricate, fractal intertwining of metal and insulator domains during the transition. This detailed knowledge about the underlying Hamiltonian paves the way for using the model to control the pattern formation via, e.g., tailored hysteresis protocols. Finally, we also introduce a distribution-based confidence measure on the results of a multilabel classifier, which does not rely on adversarial training. In addition, we propose a machine-learning-based criterion for diagnosing a physical system's proximity to criticality.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗