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Published work

11 published item(s)

preprint2026arXiv

PIMSM: Physics-Informed Multi-Scale Mamba for Stable Neural Representations under Distribution Shift

Scientific foundation models are expected to reuse representations under changes in dataset, acquisition protocol, and deployment domain, yet many sequence backbones treat scientific temporal structure as an unconstrained pattern to be fitted. We argue that this misses a central property of natural dynamical systems: neural and atmospheric time series are organized by interacting processes across multiple physical timescales, and failure to preserve this multiscale structure contributes to brittleness under distribution shift. We formalize this failure mode as temporal kernel mismatch, where a model fits in-distribution dynamics with an effective memory policy that is not anchored to the signal's physical timescales, leading to representation drift and degraded transfer. We propose Physics-Informed Multi-Scale Mamba (PIMSM), a state-space architecture that maps spectrum-estimated transition points between frequency regimes (knee frequencies) to scale-specific discretization parameters and anchors them to acquisition time units. On Human Connectome Project fMRI, PIMSM improves robustness and representation stability under severe temporal-context truncation, extreme low-resource transfer, and resting-state-to-task-state generalization. Without modality-specific adaptation, the same architecture also attains the lowest variable-wise MAE across all reported horizons and variables on Weather-5K held-out-station spatial out-of-distribution forecasting. These results support temporal-scale alignment as a practical inductive bias for scientific foundation models that must preserve structure, not only fit correlations, under deployment shift.

preprint2023arXiv

Comprehensive analysis of gene expression profiles to radiation exposure reveals molecular signatures of low-dose radiation response

There are various sources of ionizing radiation exposure, where medical exposure for radiation therapy or diagnosis is the most common human-made source. Understanding how gene expression is modulated after ionizing radiation exposure and investigating the presence of any dose-dependent gene expression patterns have broad implications for health risks from radiotherapy, medical radiation diagnostic procedures, as well as other environmental exposure. In this paper, we perform a comprehensive pathway-based analysis of gene expression profiles in response to low-dose radiation exposure, in order to examine the potential mechanism of gene regulation underlying such responses. To accomplish this goal, we employ a statistical framework to determine whether a specific group of genes belonging to a known pathway display coordinated expression patterns that are modulated in a manner consistent with the radiation level. Findings in our study suggest that there exist complex yet consistent signatures that reflect the molecular response to radiation exposure, which differ between low-dose and high-dose radiation.

preprint2022arXiv

A Deep Finite Difference Emulator for the Fast Simulation of Coupled Viscous Burgers' Equation

This work proposes a deep learning-based emulator for the efficient computation of the coupled viscous Burgers' equation with random initial conditions. In a departure from traditional data-driven deep learning approaches, the proposed emulator does not require a classical numerical solver to collect training data. Instead, it makes direct use of the problem's physics. Specifically, the model emulates a second-order finite difference solver, i.e., the Crank-Nicolson scheme in learning dynamics. A systematic case study is conducted to examine the model's prediction performance, generalization ability, and computational efficiency. The computed results are graphically represented and compared to those of state-of-the-art numerical solvers.

preprint2022arXiv

A Machine Learning-based Characterization Framework for Parametric Representation of Nonlinear Sloshing

The growing interest in creating a parametric representation of liquid sloshing inside a container stems from its practical applications in modern engineering systems. The resonant excitation, on the other hand, can cause unstable and nonlinear water waves, resulting in chaotic motions and non-Gaussian signals. This paper presents a novel machine learning-based framework for nonlinear liquid sloshing representation learning. The proposed method is a parametric modeling technique that is based on sequential learning and sparse regularization. The dynamics are categorized into two parts: linear evolution and nonlinear forcing. The former advances the dynamical system in time on an embedded manifold, while the latter causes divergent behaviors in temporal evolution, such as bursting and switching. The proposed framework's merit is demonstrated using an experimental dataset of liquid sloshing in a tank under horizontal excitation with a wide frequency range and various vertical slat screen settings.

preprint2022arXiv

DUNE Software and High Performance Computing

DUNE, like other HEP experiments, faces a challenge related to matching execution patterns of our production simulation and data processing software to the limitations imposed by modern high-performance computing facilities. In order to efficiently exploit these new architectures, particularly those with high CPU core counts and GPU accelerators, our existing software execution models require adaptation. In addition, the large size of individual units of raw data from the far detector modules pose an additional challenge somewhat unique to DUNE. Here we describe some of these problems and how we begin to solve them today with existing software frameworks and toolkits. We also describe ways we may leverage these existing software architectures to attack remaining problems going forward. This whitepaper is a contribution to the Computational Frontier of Snowmass21.

preprint2021arXiv

Hybrid Quantum-Classical Graph Convolutional Network

The high energy physics (HEP) community has a long history of dealing with large-scale datasets. To manage such voluminous data, classical machine learning and deep learning techniques have been employed to accelerate physics discovery. Recent advances in quantum machine learning (QML) have indicated the potential of applying these techniques in HEP. However, there are only limited results in QML applications currently available. In particular, the challenge of processing sparse data, common in HEP datasets, has not been extensively studied in QML models. This research provides a hybrid quantum-classical graph convolutional network (QGCNN) for learning HEP data. The proposed framework demonstrates an advantage over classical multilayer perceptron and convolutional neural networks in the aspect of number of parameters. Moreover, in terms of testing accuracy, the QGCNN shows comparable performance to a quantum convolutional neural network on the same HEP dataset while requiring less than $50\%$ of the parameters. Based on numerical simulation results, studying the application of graph convolutional operations and other QML models may prove promising in advancing HEP research and other scientific fields.

preprint2020arXiv

Bounding the expected run-time of nonconvex optimization with early stopping

This work examines the convergence of stochastic gradient-based optimization algorithms that use early stopping based on a validation function. The form of early stopping we consider is that optimization terminates when the norm of the gradient of a validation function falls below a threshold. We derive conditions that guarantee this stopping rule is well-defined, and provide bounds on the expected number of iterations and gradient evaluations needed to meet this criterion. The guarantee accounts for the distance between the training and validation sets, measured with the Wasserstein distance. We develop the approach in the general setting of a first-order optimization algorithm, with possibly biased update directions subject to a geometric drift condition. We then derive bounds on the expected running time for early stopping variants of several algorithms, including stochastic gradient descent (SGD), decentralized SGD (DSGD), and the stochastic variance reduced gradient (SVRG) algorithm. Finally, we consider the generalization properties of the iterate returned by early stopping.

preprint2020arXiv

Change Detection with the Kernel Cumulative Sum Algorithm

Online change detection involves monitoring a stream of data for changes in the statistical properties of incoming observations. A good change detector will detect any changes shortly after they occur, while raising few false alarms. Although there are algorithms with confirmed optimality properties for this task, they rely on the exact specifications of the relevant probability distributions and this limits their practicality. In this work we describe a kernel-based variant of the Cumulative Sum (CUSUM) change detection algorithm that can detect changes under less restrictive assumptions. Instead of using the likelihood ratio, which is a parametric quantity, the Kernel CUSUM (KCUSUM) algorithm compares incoming data with samples from a reference distribution using a statistic based on the Maximum Mean Discrepancy (MMD) non-parametric testing framework. The KCUSUM algorithm is applicable in settings where there is a large amount of background data available and it is desirable to detect a change away from this background setting. Exploiting the random-walk structure of the test statistic, we derive bounds on the performance of the algorithm, including the expected delay and the average time to false alarm.

preprint2020arXiv

Chimbuko: A Workflow-Level Scalable Performance Trace Analysis Tool

Because of the limits input/output systems currently impose on high-performance computing systems, a new generation of workflows that include online data reduction and analysis is emerging. Diagnosing their performance requires sophisticated performance analysis capabilities due to the complexity of execution patterns and underlying hardware, and no tool could handle the voluminous performance trace data needed to detect potential problems. This work introduces Chimbuko, a performance analysis framework that provides real-time, distributed, in situ anomaly detection. Data volumes are reduced for human-level processing without losing necessary details. Chimbuko supports online performance monitoring via a visualization module that presents the overall workflow anomaly distribution, call stacks, and timelines. Chimbuko also supports the capture and reduction of performance provenance. To the best of our knowledge, Chimbuko is the first online, distributed, and scalable workflow-level performance trace analysis framework, and we demonstrate the tool's usefulness on Oak Ridge National Laboratory's Summit system.

preprint2020arXiv

Machine-Learning X-ray Absorption Spectra to Quantitative Accuracy

The advent of massive data repositories has propelled machine learning techniques to the front lines of many scientific fields, and exploring new frontiers by leveraging the predictive power of machine learning will greatly accelerate big data-assisted discovery. In this work, we show that graph-based neural networks can be used to predict the near edge x-ray absorption structure spectra of molecules with exceptional accuracy. The predicted spectra reproduce nearly all the prominent peaks, with 90% of the predicted peak locations within 1 eV of the ground truth. Our study demonstrates that machine learning models can achieve practically the same accuracy as first-principles calculations in predicting complex physical quantities, such as spectral functions, but at a fraction of the cost.

preprint2020arXiv

Quantum Long Short-Term Memory

Long short-term memory (LSTM) is a kind of recurrent neural networks (RNN) for sequence and temporal dependency data modeling and its effectiveness has been extensively established. In this work, we propose a hybrid quantum-classical model of LSTM, which we dub QLSTM. We demonstrate that the proposed model successfully learns several kinds of temporal data. In particular, we show that for certain testing cases, this quantum version of LSTM converges faster, or equivalently, reaches a better accuracy, than its classical counterpart. Due to the variational nature of our approach, the requirements on qubit counts and circuit depth are eased, and our work thus paves the way toward implementing machine learning algorithms for sequence modeling on noisy intermediate-scale quantum (NISQ) devices.