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DOE OSTI2024

Search for New Phenomena in Two-Body Invariant Mass Distributions Using Unsupervised Machine Learning for Anomaly Detection at s = 13 TeV with the ATLAS Detector

Searches for new resonances are performed using an unsupervised anomaly-detection technique. Events with at least one electron or muon are selected from 140 fb − 1 of p p collisions at s = 13 TeV recorded by ATLAS at the Large Hadron Collider. The approach involves training an autoencoder on data, and subsequently defining anomalous regions based on the reconstruction loss of the decoder. Studies focus on nine invariant mass spectra that contain pairs of objects consisting of one light jet or b jet and either one lepton ( e , μ ) , photon, or second light jet or b jet in the anomalous regions. No significant deviations from the background hypotheses are observed. Limits on contributions from generic Gaussian signals with various widths of the resonance mass are obtained for nine invariant masses in the anomalous regions. © 2024 CERN, for the ATLAS Collaboration 2024 CERN

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Opportunities for gas-phase science at short-wavelength free-electron lasers with undulator-based polarization control

Free-electron lasers (FELs) are the world's most brilliant light sources with rapidly evolving technological capabilities in terms of ultrabright and ultrashort pulses over a large range of photon energies. Their revolutionary and innovative developments have opened new fields of science regarding nonlinear light-matter interaction, the investigation of ultrafast processes from specific observer sites, and approaches to imaging matter with atomic resolution. A core aspect of FEL science is the study of isolated and prototypical systems in the gas phase with the possibility of addressing well-defined electronic transitions or particular atomic sites in molecules. Notably for polarization-controlled short-wavelength FELs, the gas phase offers new avenues for investigations of nonlinear and ultrafast phenomena in spin-orientated systems, for decoding the function of the chiral building blocks of life as well as steering reactions and particle emission dynamics in otherwise inaccessible ways. This roadmap comprises descriptions of technological capabilities of facilities worldwide, innovative diagnostics and instrumentation, as well as recent scientific highlights, novel methodology, and mathematical modeling. The experimental and theoretical landscape of using polarization controllable FELs for dichroic light-matter interaction in the gas phase will be discussed and comprehensively outlined to stimulate and strengthen global collaborative efforts of all disciplines. Published by the American Physical Society 2025

Ilchen, Markus↗

DOE OSTI2024

Quantum Criticality Under Imperfect Teleportation

Entanglement, measurement, and classical communication together enable teleportation of quantum states between distant parties, in principle, with perfect fidelity. To what extent do correlations and entanglement of a many-body wave function transfer under teleportation protocols? We address this question for the case of an imperfectly teleported quantum critical wave function, focusing on the ground state of a critical Ising chain. We demonstrate that imperfections, e.g., in the entangling gate adopted for a given protocol, effectively manifest as weak measurements acting on the otherwise pristinely teleported critical state. Armed with this perspective, we leverage and further develop the theory of measurement-altered quantum criticality to quantify the resilience of critical-state teleportation. We identify classes of teleportation protocols for which imperfection (i) preserves both the universal long-range entanglement and correlations of the original quantum critical state, (ii) weakly modifies these quantities away from their universal values, and (iii) obliterates long-range entanglement altogether while preserving power-law correlations, albeit with a new set of exponents. We also show that mixed states describing the average over a series of sequential imperfect teleportation events retain pristine power-law correlations due to a “built-in” decoding algorithm, though their entanglement structure measured by the negativity depends on errors similarly to individual protocol runs. These results may allow one to design teleportation protocols that optimize against errors—highlighting a potential practical application of measurement-altered criticality. Published by the American Physical Society 2024

Physics↗

DOE OSTI2025

Perturbative Stability and Error-Correction Thresholds of Quantum Codes

Topologically ordered phases are stable to local perturbations, and topological quantum error-correcting codes enjoy thresholds to local errors. We connect the two notions of stability by constructing classical statistical mechanics models for decoding general Calderbank-Shor-Steane codes and classical linear codes. Our construction encodes correction success probabilities under uncorrelated bit-flip and phase-flip errors, and simultaneously describes a generalized ℤ 2 lattice-gauge theory with quenched disorder. We observe that the clean limit of the latter is precisely the discretized imaginary-time path integral of the corresponding quantum code Hamiltonian when the errors are turned into a perturbative 𝑋 or 𝑍 magnetic field. Motivated by error-correction considerations, we define general order parameters for all such generalized ℤ 2 lattice-gauge theories, and show that they are generally lower bounded by success probabilities of error correction. For CSS codes satisfying the low-density parity-check condition and with a sufficiently large code distance, we prove the existence of a low-temperature ordered phase of the corresponding lattice-gauge theories, particularly for those lacking Euclidean spatial locality and/or when there is a nonzero code rate. We further argue that these results provide evidence for stable phases in the corresponding perturbed quantum Hamiltonians, obtained in the limit of continuous imaginary time. To do so, we distinguish space- and timelike defects in the lattice-gauge theory. A high free-energy cost of spacelike defects corresponds to a successful “memory experiment” and suppresses the energy splitting among the ground states, while a high free-energy cost of timelike defects corresponds to a successful “stability experiment” and points to a nonzero gap to local excitations.

quantum error correction↗

DOE OSTI2026

Fast Sideband Control of a Multimode Cavity Memory with Weak Dispersive Coupling to a Transmon

Mitigating ancilla-mediated error channels is a critical challenge in controlling high-quality superconducting cavities using circuit quantum electrodynamics (cQED). We address this by weakening the dispersive coupling while demonstrating fast, high-fidelity multimode control through transmon-mediated sideband interactions. We implement transmon-cavity SWAP gates with speeds up to 30 times larger than the bare dispersive coupling. Combined with transmon rotations, this enables universal state preparation in a single mode, though achieving unitary gates and extending control to multiple modes remains a challenge. In this work, we overcome this limitation by introducing two control strategies: (i) a shelving technique that stores populations in sideband-transparent states, and (ii) a method that exploits the dispersive shift to implement photon-number-selective transmon-cavity SWAP gates. We use these protocols to prepare Fock and binomial code states across any of the ten modes of a multimode cavity with millisecond coherence times—serving as a multimode quantum memory. We demonstrate unitaries that encode and decode an arbitrary qubit state from the transmon into corresponding vacuum and Fock state superpositions, as well as entangled NOON states of cavity mode pairs—a scheme extendable to arbitrary multimode Fock encodings in the cavity modes. Furthermore, we implement a new binomial encoding gate that converts arbitrary transmon superpositions into binomial code states in any cavity mode at a rate exceeding the dispersive shifts in our system, achieving an average post-selected state fidelity of 96.3% in a 4 μ⁢s gate time. By using precalibrated transmon and sideband pulses, our work demonstrates multimode control with significantly reduced calibration overhead, enabling efficient unitary operations using sideband interactions in multimode cQED systems.

Huang, Jordan [Rutgers Univ., Piscataway, NJ (Unit↗

DOE OSTI2026

Resilience of the surface code to error bursts

Quantum error correction works effectively only if the error rate of gate operations is sufficiently low. However, some rare physical mechanisms can cause a temporary increase in the error rate that affects many qubits; examples include ionizing radiation in superconducting hardware and large deviations in the global control of atomic systems. We refer to such rare transient spikes in the gate error rate as error bursts. In this work, we investigate the resilience of the rotated surface code to generic error bursts. We assume that, after appropriate mitigation strategies, the spike in the error rate lasts for only a single syndrome-extraction cycle; we also assume that the enhanced error rate is uniform across the code block. Under these assumptions, and for a circuit-level depolarizing noise model, we perform Monte Carlo simulations to determine the regime in burst error rate and background error rate for which the memory time becomes arbitrarily long as the code block size grows. Our results indicate that suitable hardware mitigation methods combined with standard decoding methods may suffice to protect against transient error bursts in the rotated surface code.

Quantum error correction↗

DOE OSTI2024

Detecting Anomalies in Time Series Using Kernel Density Approaches

This paper introduces a novel anomaly detection approach tailored for time series data with exclusive reliance on normal events during training. Our key innovation lies in the application of kernel-density estimation (KDE) to scrutinize reconstruction errors, providing an empirically derived probability distribution for normal events post-reconstruction. This non-parametric density estimation technique offers a nuanced understanding of anomaly detection, differentiating it from prevalent threshold-based mechanisms in existing methodologies. In post-training, events are encoded, decoded, and evaluated against the estimated density, providing a comprehensive notion of normality. In addition, we propose a data augmentation strategy involving variational autoencoder-generated events and a smoothing step for enhanced model robustness. The significance of our autoencoder-based approach is evident in its capacity to learn normal representation without prior anomaly knowledge. Through the KDE step on reconstruction errors, our method addresses the versatility of anomalies, departing from assumptions tied to larger reconstruction errors for anomalous events. Our proposed likelihood measure then distinguishes normal from anomalous events, providing a concise yet comprehensive anomaly detection solution. The extensive experimental results support the feasibility of our proposed method, yielding significantly improved classification performance by nearly 10% on the UCR benchmark data.

Frehner, Robin↗

DOE OSTI2024

A Multi-Metrics In Situ Aging Detector for SiC Power MOSFET Modules with Full Driver-Integration Capability

In this paper, the concept and prototype of an aging detector for silicon carbide (SiC) power metal oxide semiconductor field effect transistor (MOSFET) are proposed and described. It leverages the resonant peak values of gate-source voltage at different instants during the switching transients to decode the change of multiple aging indicators, such as the increases of on-state resistance and threshold voltage. Modeling-based analysis is conducted to support the idea. The detector can be fully integrated into gate drivers without any additional connection to the power stage and is functional during normal power stage operation. A prototype unit was built, and preliminary tests were conducted to validate the idea and the practicality of the detector.

aging↗

DOE OSTI2023

A Pulse Generation Framework with Augmented Program-aware Basis Gates and Criticality Analysis

Near-term intermediate scale quantum (NISQ) de- vices are subject to considerable noise and short coherence time. Consequently, it is critical to minimize circuit execution latency. Traditionally, each basis gate of a transpiled circuit is decoded into a fixed episode of the device control pulses. Recently, people started to investigate merged pulse generation for customized gates through quantum optimal control (QOC). However, existing QOC approaches face the challenges of (i) restricted search space due to prohibitive compilation overhead; (ii) suboptimal end-to-end performance due to aggressive local optimization and falsely introduced dependency among the customized gates; (iii) inadequate adaptivity towards system calibration, which is critical for NISQ devices. In this work, we propose PAQOC, a novel QOC framework that can (i) automatically detect frequently encountered gate patterns in the logical circuit by modeling the problem as a subgraph mining process and reuse these patterns to enable much larger search space exploration (i.e., program aware); (ii) systemically construct customized gate-set based on the impact to the overall program latency (i.e., criticality-aware); and (iii) quickly adapt to system re-calibration thanks to the small-scale pattern-based gate generation (i.e., adaptivity-aware). PAQOC achieves a good tradeoff between circuit performance and compilation time, allowing fully automatic, single stop, ad- hoc customized pulse generation for more efficient execution of user programs on NISQ devices. Evaluations using fifteen applications show that PAQOC can achieve on average 1.95× speedup of the circuit latency and achieve on average 36.7% reduction in compilation overhead. With PAQOC, circuits can run faster with reduced noise, allowing deeper circuits to be tested within the coherence time of present NISQ platforms.

Chen, Yanhao↗

DOE OSTI2021

Efficient Data Compression for 3D Sparse TPC via Bicephalous Convolutional Autoencoder

Real-time data collection and analysis in large experimental facilities present a great challenge across multiple domains, including high energy physics, nuclear physics, and cosmology. To address this, machine learning (ML)-based methods for real-time data compression have drawn significant attention. However, unlike natural image data, such as CIFAR and ImageNet that are relatively small-sized and continuous, scientific data often come in as three-dimensional 3D data volumes at high rates with high sparsity (many zeros) and non-Gaussian value distribution. This makes direct application of popular ML compression methods, as well as conventional data compression methods, suboptimal. To address these obstacles, this work introduces a dual-head autoencoder to resolve sparsity and regression simultaneously, called Bicephalous Convolutional AutoEncoder (BCAE). This method shows advantages both in compression fidelity and ratio compared to traditional data compression methods, such as MGARD, SZ, and ZFP. To achieve similar fidelity, the best performer among the traditional methods can reach only half the compression ratio of BCAE. Moreover, a thorough ablation study of the BCAE method shows that a dedicated segmentation decoder improves the reconstruction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Parallel String Graph Construction and Transitive Reduction for De Novo Genome Assembly

One of the most computationally intensive tasks in computational biology is de novo genome assembly, the decoding of the sequence of an unknown genome from redundant and erroneous short sequences. A common assembly paradigm identifies overlapping sequences, simplifies their layout, and creates consensus. Despite many algorithms developed in the literature, the efficient assembly of large genomes is still an open problem. In this work, we introduce new distributed-memory parallel algorithms for overlap detection and layout simplification steps of de novo genome assembly, and implement them in the diBELLA 2D pipeline. Our distributed memory algorithms for both overlap detection and layout simplification are based on linear-algebra operations over semirings using 2D distributed sparse matrices. Our layout step consists of performing a transitive reduction from the overlap graph to a string graph. We provide a detailed communication analysis of the main stages of our new algorithms. diBELLA 2D achieves near linear scaling with over 80% parallel efficiency for the human genome, reducing the runtime for overlap detection by 1.2-1.3× for the human genome and 1.5-1.9× for C.elegans compared to the state-of-the-art. Our transitive reduction algorithm outperforms an existing distributed-memory implementation by 10.5-13.3× for the human genome and 18-29× for the C. elegans. Our work paves the way for efficient de novo assembly of large genomes using long reads in distributed memory.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

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. 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 in which the altitude of UAVs and channel access probability of IoT devices are dynamically controlled to attain the maximal long-term network capacity while ensuring energy sustainability of UAVs, outperforming baseline schemes. The proposed CDRL agent can be trained on a small network, yet the learned policy can efficiently manage networks with a massive number of IoT devices and varying initial states, which can amortize the cost of training the CDRL agent.

42 ENGINEERING↗

DOE OSTI2022

RanCompute: Computational Security in Embedded Devices via Random Input and Output Encodings

An embedded device in an insecure environment is subject to additional security risk through capture and reverse-engineering by a capable adversary. If this device contains a microchip performing sensitive computations, capture of the chip may leak functionality to an adversary. In this paper we propose a novel method in which we randomly encode the input operands and the outputs of a computation, thus not revealing the arithmetic operations being performed. The operations are sequenced in a graph representing the overall application. Once the initialization values are overwritten and lost, the results of these computations are indecipherable by the device performing the calculations as well as by any adversary. The result is transmitted back to a secure server which has stored the initialization values and so can decode the results which appear random to the adversary.

Embedded computing↗

DOE OSTI2020

Deep Generative Models that Solve PDEs: Distributed Computing for Training Large Data-Free Models

Recent progress in scientific machine learning (SciML) has opened up the possibility of training novel neural network architectures that solve complex partial differential equations (PDEs). Several (nearly data free) approaches have been recently reported that successfully solve PDEs, with examples including deep feed forward networks, generative networks, and deep encoder-decoder networks. However, practical adoption of these approaches is limited by the difficulty in training these models, especially to make predictions at large output resolutions (≥1024×1024). Here we report on a software framework for data parallel distributed deep learning that resolves the twin challenges of training these large SciML models - training in reasonable time as well as distributing the storage requirements. Our framework provides several out of the box functionality including (a) loss integrity independent of number of processes, (b) synchronized batch normalization, and (c) distributed higher-order optimization methods. We show excellent scalability of this framework on both cloud as well as HPC clusters, and report on the interplay between bandwidth, network topology and bare metal vs cloud. We deploy this approach to train generative models of sizes hitherto not possible, showing that neural PDE solvers can be viably trained for practical applications. We also demonstrate that distributed higher-order optimization methods are 2-3× faster than stochastic gradient-based methods and provide minimal convergence drift with higher batch-size.

PDEs↗

DOE OSTI2025

Active Learning Surrogates for Integrating Electron Microscopy and Computational Insights from Simulations in Autonomous Experiments

Artificial Intelligence (AI) combined with simulations and experiments has great potential to accelerate scientific discovery across technology and pharmaceuticals. However, the gap between simulations and experiments is challenging due to disparities in time and scale, making it difficult to estimate properties like energy and electronic states from experiments, and to provide feedback based on theoretical insights.Our research addresses the challenge by developing unique deep kernel based surrogate models that learns from microscopic images, mapping structural features to energy differences from defect formation. We start with full-training using simulated images to determine optimal settings, establishing a baseline for active learning. Using these settings from the baseline, active learning is trained, and predicts structures along simulation trajectories based on uncertainty and energetic stability, thus reducing data requirements, simulation time and computational costs. The results demonstrate that the model achieves a low average error margin of approximately 0.03 meV, indicating good performance. To enhance feature extraction and reconstruction capabilities, we developed an autoencoder-decoder as additional surrogate to create latent space to capture essential features, enabling precise comparisons between simulations and experiments. The results from this model achieved a reconstruction loss of around 0.2 and accurately reconstructed molecular structures.Overall, this work advances the steering of experiments through computational simulations by employing a surrogate models that actively predicts the trajectories of structural evolution, achieving time-to-solution comparable to experimental measurements.

Saranathan, Gayathri [Hewlett-Packard]↗

DOE OSTI2023

Coarse-to-fine Task-driven Inpainting for Geoscience Images

The processing and recognition of geoscience images have wide applications. Most of existing researches focus on understanding the high-quality geoscience images by assuming that all the images are clear. However, in many real-world cases, the geoscience images might contain occlusions during the image acquisition. This problem actually implies the image inpainting problem in computer vision and multimedia. As far as we know, all the existing image inpainting algorithms learn to repair the occluded regions for a better visualization quality, they are excellent for natural images but not good enough for geoscience images, and they never consider the following geoscience task when developing inpainting methods. Here, this paper aims to repair the occluded regions for a better geoscience task performance and advanced visualization quality simultaneously, without changing the current deployed deep learning based geoscience models. Because of the complex context of geoscience images, we propose a coarse-to-fine encoder-decoder network with the help of designed coarse-to-fine adversarial context discriminators to reconstruct the occluded image regions. Due to the limited data of geoscience images, we propose a MaskMix based data augmentation method, which augments inpainting masks instead of augmenting original images, to exploit the limited geoscience image data. The experimental results on three public geoscience datasets for remote sensing scene recognition, cross-view geolocation and semantic segmentation tasks respectively show the effectiveness and accuracy of the proposed method. The code is available at: https://github.com/HMS97/Task-driven-Inpainting.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Multiscale Data-Driven Seismic Full-Waveform Inversion With Field Data Study

Seismic full-waveform inversion (FWI), which uses iterative methods to estimate high-resolution subsurface models from seismograms, is a powerful imaging technique in exploration geophysics. In recent years, the computational cost of FWI has grown exponentially due to the increasing size and resolution of seismic data. Moreover, it is a nonconvex problem and can encounter local minima due to the limited accuracy of the initial velocity models or the absence of low frequencies in the measurements. To overcome these computational issues, we develop a multiscale data-driven FWI method based on fully convolutional networks (FCNs). In preparing the training data, we first develop a real-time style transform method to create a large set of synthetic subsurface velocity models from natural images. We then develop two convolutional neural networks with encoder-decoder structures to reconstruct the low- and high-frequency components of the subsurface velocity models, separately. To validate the performance of our data-driven inversion method and the effectiveness of the synthesized training set, we compare it with conventional physics-based waveform inversion approaches using both synthetic and field data. Finally, these numerical results demonstrate that, once our model is fully trained, it can significantly reduce the computation time and yield more accurate subsurface velocity models in comparison with conventional FWI.

58 GEOSCIENCES↗

DOE OSTI2021

InversionNet3D: Efficient and Scalable Learning for 3-D Full-Waveform Inversion

Seismic full-waveform inversion (FWI) techniques aim to find a high-resolution subsurface geophysical model provided with waveform data. Some recent effort in data-driven FWI has shown some encouraging results in obtaining 2-D velocity maps. However, due to high computational complexity and large memory consumption, the reconstruction of 3-D high-resolution velocity maps via deep networks is still a great challenge. Here, in this article, we present InversionNet3D (InvNet3D), an efficient and scalable encoder–decoder network for 3-D FWI. The proposed method employs group convolution in the encoder to establish an effective hierarchy for learning information from multiple sources while cutting down unnecessary parameters and operations at the same time. The introduction of invertible layers further reduces the memory consumption of intermediate features during training and, thus, enables the development of deeper networks with more layers and higher capacity as required by different application scenarios. Experiments on the 3-D Kimberlina dataset demonstrate that InvNet3D achieves state-of-the-art reconstruction performance with lower computational cost and lower memory footprint compared to the baseline.

58 GEOSCIENCES↗