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At least 19 records

Sampling Rare Events in Aqueous Systems Using Molecular Simulations

Birth of a new distinct phase is a phenomenon encountered in a myriad of processes, and has wide ranging consequences in material processing, biological self-assembly, separations and several other processes. Several phase transitions are nucleation driven. The nucleation events occur over nanosecond timescales and involve hundreds to thousands of molecules. These length and timescales are difficult to access in experiments, thereby making experimental studies of nucleation challenging. On the other hand, molecular simulations sample the nanosecond and nanometer scales making them ideal to study nucleation. However, nucleation is a rare event, meaning that the waiting time to observe one nucleation event is significant. This makes simulation studies of rare events challenging. The project focused on a multi-pronged approach to address such challenges to develop the next generation rare event sampling methods for molecular simulations. The key outcomes of our work include developing more effective methods for sampling rare events, utilizing machine learning to better elucidate nucleation mechanisms, development of software for easy implementation of the methodologies, and applications of the methods to realistic systems to push the method applicability beyond model systems. Overall, this work has enabled pushing the frontiers of molecular simulations to study rare events with a focus on nucleation in aqueous solutions.

36 MATERIALS SCIENCE↗

Scalable Risk Assessment of Rare Events in Power Systems With Uncertain Wind Generation and Loads

Risk assessment of rare events has become increasingly important in power system planning and operation with the increasing integration of renewable energy and the presence of system uncertainties. However, quantifying the risk posed by rare events via the traditional method, i.e., Monte Carlo sampling (MCS), incurs substantial computational expense stemming from the vast ensemble of power flow simulations. To accelerate the assessment, this paper proposes a Deep Neural Network (DNN)-kernelized vector-valued Gaussian Process (VVGP) approach with excellent computational efficiency while maintaining high accuracy. Consequently, serving as a surrogate model for the power flow solver, the DNN-kernelized VVGP enables significantly faster but accurate risk assessment compared to the power flow solver. The developed surrogate model evaluates low-order N - k events that contain more than 90% instances by adeptly capturing the topological features while the high-order N - k events are assessed via a power flow solver, thereby striking a balance between computational efficiency and uncertainty quantification accuracy. Moreover, the model incorporates a Support Vector Machine (SVM) classifier to resample concerning low-probability tail events to counteract the biases potentially introduced during the DNN-kernelized VVGP evaluations. Simulations conducted on the modified IEEE 24-bus, 118-bus, and European 1354-bus systems demonstrate that the proposed method maintains the accuracy benchmark set by MCS while significantly reducing computational demands in large-scale power systems as compared to other state-of-the-art methods.

17 WIND ENERGY↗

Rare events and Griffiths phases in topological quantum error correction

The performance of quantum error correcting (QEC) codes is often studied under the assumption of spatiotemporally uniform error rates. On the other hand, experimental implementations almost always produce heterogeneous error rates, in either space or time, as a result of effects such as imperfect fabrication and/or cosmic rays. It is therefore important to understand if and how their presence can affect the performance of QEC in qualitative ways. Here, in this work, we study the effects of nonuniform error rates in the representative examples of the 1D repetition code and the 2D toric code, focusing on when they have extended spatiotemporal correlations; these may arise, for instance, from rare events (such as cosmic rays) that temporarily elevate error rates over the entire code patch. These effects can be described in the corresponding statistical mechanics models for decoding, where long-range correlations in the error rates lead to extended rare regions of weaker coupling. For the 1D repetition code where the rare regions are linear, we find two distinct decodable phases: a conventional ordered phase in which logical failure rates decay exponentially with the code distance, and a rare-region dominated Griffiths phase in which failure rates are parametrically larger and decay as a stretched exponential. In particular, the latter phase is present when the error rates in the rare regions are above the bulk threshold. For the 2D toric code where the rare regions are planar, we find no decodable Griffiths phase: rare events which boost error rates above the bulk threshold lead to an asymptotic loss of threshold and failure to decode. Unpacking the failure mechanism implies that techniques for suppressing extended sequences of repeated rare events (which, without intervention, will be statistically present with high probability) will be crucial for QEC with the toric code.

classical statistical mechanics↗

Charge Trap Analysis in a SENSEI Skipper-CCD: Understanding Low-Energy Backgrounds in Rare-Event Searches

Skipper Charge-Coupled Devices (Skipper-CCDs) are ultra-low-threshold detectors capable of detecting energy deposits in silicon at the eV scale. Increasingly used in rare-event searches, one of the major challenges in these experiments is mitigating low-energy backgrounds. In this work, we present results on trap characterization in a silicon Skipper-CCD produced in the same fabrication run as the SENSEI experiment at SNOLAB. Lattice defects contribute to backgrounds in rare-event searches through single-electron charge trapping. To investigate this, we employ the charge-pumping technique at different temperatures to identify dipoles produced by traps in the CCD channel. We fully characterize a fraction of these traps and use this information to extrapolate their contribution to the single-electron background in SENSEI. We find that this subpopulation of traps does not contribute significantly but more work is needed to assess the impact of the traps that can not be characterized.

Brusco, Agustin [Buenos Aires U.]↗

Charge-trap analysis in a SENSEI skipper-CCD: Understanding low-energy backgrounds in rare-event searches

Skipper charge-coupled devices (CCDs) are ultralow-threshold detectors capable of detecting energy deposits in silicon at the electronvolt scale. Skipper CCDs are increasingly used in rare-event searches, including experiments such as SENSEI, DAMIC-M, Oscura, and CONNIE, where one of the major challenges is mitigating low-energy backgrounds. In this work, we present results on trap characterization in a silicon skipper-CCD produced in the same fabrication run as the SENSEI experiment at SNOLAB. Lattice defects contribute to backgrounds in rare-event searches through single-electron charge trapping. To investigate this, we use the charge-pumping technique at different temperatures to identify dipoles produced by traps in the CCD channel. We fully characterize a fraction of these traps and use this information to extrapolate their contribution to the single-electron background in SENSEI. We find that this subpopulation of traps does not contribute significantly, but more work is needed to assess the impact of the traps that cannot be characterized.

Brusco, Agustin↗

Object detection with deep learning for rare event search in the GADGET II TPC

In the pursuit of identifying rare two-particle events within the GADGET II Time Projection Chamber (TPC), this paper presents a comprehensive approach for leveraging Convolutional Neural Networks (CNNs) and various data processing methods. To address the inherent complexities of 3D TPC track reconstructions, the data is expressed in 2D projections and 1D quantities. This approach capitalizes on the diverse data modalities of the TPC, allowing for the efficient representation of the distinct features of the 3D events, with no loss in topology uniqueness. Additionally, it leverages the computational efficiency of 2D CNNs and benefits from the extensive availability of pre-trained models. Given the scarcity of real training data for the rare events of interest, simulated events are used to train the models to detect real events. To account for potential distribution shifts when predominantly depending on simulations, significant perturbations are embedded within the simulations. This produces a broad parameter space that works to account for potential physics parameter and detector response variations and uncertainties. These parameter-varied simulations are used to train sensitive 2D CNN object detectors. When combined with 1D histogram peak detection algorithms, this multi-modal detection framework is highly adept at identifying rare, two-particle events in data taken during experiment 21072 at the Facility for Rare Isotope Beams (FRIB), demonstrating a 100% recall for events of interest. Here, we present the methods and outcomes of our investigation and discuss the potential future applications of these techniques.

Convolutional neural network↗

Covariance-Free Bifidelity Control Variates Importance Sampling for Rare Event Reliability Analysis

Multifidelity modeling has been steadily gaining attention as a tool to address the problem of exorbitant model evaluation costs that makes the estimation of failure probabilities a significant computational challenge for complex real-world problems, particularly when failure is a rare event. To implement multifidelity modeling, estimators that efficiently combine information from multiple models/sources are necessary. In past works, the variance reduction techniques of control variates (CV) and importance sampling (IS) have been leveraged for this task. In this paper, we present the CVIS framework—a creative take on a coupled CV and IS estimator for bifidelity reliability analysis. The framework addresses some of the practical challenges of the CV method by using an estimator for the control variate mean and sidestepping the need to estimate the covariance between the original estimator and the control variate through a clever choice for the tuning constant. Furthermore, the task of selecting an efficient IS distribution is also considered, with a view towards maximally leveraging the bifidelity structure and maintaining expressivity. Additionally, a diagnostic is provided that indicates both the efficiency of the algorithm as well as the relative predictive quality of the models utilized. Finally, the behavior and performance of the framework is explored through analytical and numerical examples.

Markov chain Monte Carlo↗

Deep learning–driven rare-event sampling reveals an Ala7/d-Ala8 conformational hinge governing amphiphilic switching in cyclosporine A

Passive membrane permeability of N-methylated macrocyclic peptides remains poorly understood because high-energy conformational intermediates are rarely sampled by conventional methods. Using the deep learning–driven rare-event sampling framework ES-CRUMPLE, we show that cyclosporine A accesses transient amphiphilic states via a localized conformational hinge at Ala7/d-Ala8, revealing a kinetic design handle that is invisible to population-based analyses.

Lindberg, Edward T [University of Tennessee, Knoxv↗

Dark counts in optical superconducting transition-edge sensors for rare-event searches

Superconducting transition-edge sensors (TESs) are a type of quantum sensor known for their high single-photon detection efficiency and low background. This makes TESs ideal for particle-physics experiments searching for rare events. In this work, we present a comprehensive characterization of the background in optical TESs, distinguishing three types of events: electrical-noise, high-energy, and photonlike events. We introduce computational methods to automate the classification of events. We experimentally verify and simulate the source of the high-energy events. We also isolate the photonlike events, the expected signal in dielectric haloscopes searching for dark-matter dark photons, and achieve a photonlike dark-count rate of 3.6× 10 − 4 in the 0.8–3.2 eV energy range.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Intelligent Triggers for Rare Event Detection in Liquid Argon Detectors

Next-generation neutrino experiments like SBND and DUNE rely on Liquid Argon Time Projection Chambers (LArTPCs), which produce exceptionally detailed data at high volume. Capturing rare or unexpected events in real-time is a major challenge. Our project explores the use of machine learning, specifically autoencoder-based anomaly detection, to identify unusual activity directly from raw detector signals. Inspired by successes at the CMS experiment, we demonstrate that such methods can be adapted to LArTPCs and show promising results in both simulated studies and early steps toward real-time hardware deployment. This approach could open new avenues for detecting signals from physics beyond the Standard Model.

Chung, Seokju [Columbia U. (main)]↗

Neutrinoless double beta decay sensitivity of the XLZD rare event observatory

The XLZD collaboration is developing a two-phase xenon time projection chamber with an active mass of 60–80 t capable of probing the remaining weakly interacting massive particle-nucleon interaction parameter space down to the so-called neutrino fog. In this work we show that, based on the performance of currently operating detectors using the same technology and a realistic reduction of radioactivity in detector materials, such an experiment will also be able to competitively search for neutrinoless double beta decay in 136 Xe using a natural-abundance xenon target. XLZD can reach a 3σ discovery potential half-life of 5.7 × 10 27 years (and a 90% CL exclusion of 1.3 × 10 28 years) with 10 years of data taking, corresponding to a Majorana mass range of 7.3–31.3 meV (4.8–20.5 meV). XLZD will thus exclude the inverted neutrino mass ordering parameter space and will start to probe the normal ordering region for most of the nuclear matrix elements commonly considered by the community.

2-phase xenon TPCs↗

Diamond and SiC Detectors for Rare Event Searches

In recent years, there has been increasing interest in developing detectors which are sensitive to sub-GeV dark matter and low-energy events from coherent neutrino scattering. Due to carbon’s light atomic weight and its tendency to form crystals with high-energy, long-lived phonon modes, carbon-based crystals (including diamond and silicon carbide (SiC)) present themselves as natural target materials for scattering-based searches in this regime. Here, we present our preliminary results in adapting our TES-based detectors to these substrates, specifically 4-H SiC and polycrystalline diamond. We focus on our fabrication efforts, specifically tuning the transition temperature (T C ) of tungsten films sputtered on these materials, as well as our advancement toward fabricating and testing devices on these substrates.

47 OTHER INSTRUMENTATION↗

A new hybrid gadolinium nanoparticles-loaded polymeric material for neutron detection in rare event searches

Experiments aimed at direct searches for WIMP dark matter require highly effective reduction of backgrounds and control of any residual radioactive contamination. In particular, neutrons interacting with atomic nuclei represent an important class of backgrounds due to the expected similarity of a WIMP-nucleon interaction, so that such experiments often feature a dedicated neutron detector surrounding the active target volume. In the context of the development of DarkSide-20k detector at INFN Gran Sasso National Laboratory (LNGS), several R&D projects were conceived and developed for the creation of a new hybrid material rich in both hydrogen and gadolinium nuclei to be employed as an essential element of the neutron detector. Thanks to its very high cross-section for neutron capture, gadolinium is one of the most widely used elements in neutron detectors, while the hydrogen-rich material is instrumental in efficiently moderating the neutrons. In this paper results from one of the R&Ds are presented. In this effort the new hybrid material was obtained as a poly(methyl methacrylate) (PMMA) matrix, loaded with gadolinium oxide in the form of nanoparticles. We describe its realization, including all phases of design, purification, construction, characterization, and determination of mechanical properties of the new material.

Dark Matter detectors (WIMPs, axions, etc.)↗

Rapid detection of rare events from in situ X-ray diffraction data using machine learning

High-energy X-ray diffraction methods can non-destructively map the 3D microstructure and associated attributes of metallic polycrystalline engineering materials in their bulk form. These methods are often combined with external stimuli such as thermo-mechanical loading to take snapshots of the evolving microstructure and attributes over time. However, the extreme data volumes and the high costs of traditional data acquisition and reduction approaches pose a barrier to quickly extracting actionable insights and improving the temporal resolution of these snapshots. This article presents a fully automated technique capable of rapidly detecting the onset of plasticity in high-energy X-ray microscopy data. The technique is computationally faster by at least 50 times than the traditional approaches and works for data sets that are up to nine times sparser than a full data set. This new technique leverages self-supervised image representation learning and clustering to transform massive data sets into compact, semantic-rich representations of visually salient characteristics ( e.g. peak shapes). These characteristics can rapidly indicate anomalous events, such as changes in diffraction peak shapes. It is anticipated that this technique will provide just-in-time actionable information to drive smarter experiments that effectively deploy multi-modal X-ray diffraction methods spanning many decades of length scales.

Zheng, Weijian↗

Scintillating Bubble Chambers for Rare Event Searches

The Scintillating Bubble Chamber (SBC) collaboration is developing liquid-noble bubble chambers to detect sub-keV nuclear recoils, allowing the search for low-mass (GeV-scale) dark matter and coherent elastic neutrino-nucleus scattering from low-energy (MeV-scale) neutrinos. The scintillating bubble chamber detectors benefit from the energy reconstruction that the scintillation signal gives in addition to the superior electron-recoil insensitivity that bubble chambers naturally provide. The high level of superheat achievable in noble liquids while being electron-recoil insensitive allows for lower nuclear recoil thresholds than in existing freon-based bubble chambers, potentially reaching the 100 eV threshold desired for reactor CEvNS measurements. To validate this lower threshold, the SBC collaboration is constructing two 10 kg detectors that are functionally identical. The SBC-LAr10, which is being commissioned at Fermilab, is intended for engineering and calibration research and has additional possibilities in assessing coherent elastic neutrino-nucleus scattering in argon. SBC-SNOLAB, the second detector for a low-background dark matter search, will be run at SNOLAB underground.

Pyda, Daniel [Unlisted, US]↗