Searcharxiv⌕ Search

arXiv subjects

Dan Lu

Publications and source records attributed to Dan Lu.

At least 37 records · Page 2Linked to original sources

ExoTST: Exogenous-Aware Temporal Sequence Transformer for Time Series Prediction

Accurate long-term predictions are the foundations for many machine learning applications and decision-making processes. Traditional time series approaches for prediction often focus on either autoregressive modeling, which relies solely on past observations of the target ``endogenous variables'', or forward modeling, which considers only current covariate drivers ``exogenous variables''. However, effectively integrating past endogenous and past exogenous with current exogenous variables remains a significant challenge. In this paper, we propose ExoTST, a novel transformer-based framework that effectively incorporates current exogenous variables alongside past context for improved time series prediction. To integrate exogenous information efficiently, ExoTST leverages the strengths of attention mechanisms and introduces a novel cross-temporal modality fusion module. This module enables the model to jointly learn from both past and current exogenous series, treating them as distinct modalities. By considering these series separately, ExoTST provides robustness and flexibility in handling data uncertainties that arise from the inherent distribution shift between historical and current exogenous variables. Extensive experiments on real-world carbon flux datasets and time series benchmarks demonstrate ExoTST's superior performance compared to state-of-the-art baselines, with improvements of up to 10\% in prediction accuracy. Moreover, ExoTST exhibits strong robustness against missing values and noise in exogenous drivers, maintaining consistent performance in real-world situations where these imperfections are common.

cs.LG↗

ORBIT: Oak Ridge Base Foundation Model for Earth System Predictability

Earth system predictability is challenged by the complexity of environmental dynamics and the multitude of variables involved. Current AI foundation models, although advanced by leveraging large and heterogeneous data, are often constrained by their size and data integration, limiting their effectiveness in addressing the full range of Earth system prediction challenges. To overcome these limitations, we introduce the Oak Ridge Base Foundation Model for Earth System Predictability (ORBIT), an advanced vision transformer model that scales up to 113 billion parameters using a novel hybrid tensor-data orthogonal parallelism technique. As the largest model of its kind, ORBIT surpasses the current climate AI foundation model size by a thousandfold. Performance scaling tests conducted on the Frontier supercomputer have demonstrated that ORBIT achieves 684 petaFLOPS to 1.6 exaFLOPS sustained throughput, with scaling efficiency maintained at 41% to 85% across 49,152 AMD GPUs. These breakthroughs establish new advances in AI-driven climate modeling and demonstrate promise to significantly improve the Earth system predictability.

physics.ao-ph↗

A Scalable Real-Time Data Assimilation Framework for Predicting Turbulent Atmosphere Dynamics

The weather and climate domains are undergoing a significant transformation thanks to advances in AI-based foundation models such as FourCastNet, GraphCast, ClimaX and Pangu-Weather. While these models show considerable potential, they are not ready yet for operational use in weather forecasting or climate prediction. This is due to the lack of a data assimilation method as part of their workflow to enable the assimilation of incoming Earth system observations in real time. This limitation affects their effectiveness in predicting complex atmospheric phenomena such as tropical cyclones and atmospheric rivers. To overcome these obstacles, we introduce a generic real-time data assimilation framework and demonstrate its end-to-end performance on the Frontier supercomputer. This framework comprises two primary modules: an ensemble score filter (EnSF), which significantly outperforms the state-of-the-art data assimilation method, namely, the Local Ensemble Transform Kalman Filter (LETKF); and a vision transformer-based surrogate capable of real-time adaptation through the integration of observational data. The ViT surrogate can represent either physics-based models or AI-based foundation models. We demonstrate both the strong and weak scaling of our framework up to 1024 GPUs on the Exascale supercomputer, Frontier. Our results not only illustrate the framework's exceptional scalability on high-performance computing systems, but also demonstrate the importance of supercomputers in real-time data assimilation for weather and climate predictions. Even though the proposed framework is tested only on a benchmark surface quasi-geostrophic (SQG) turbulence system, it has the potential to be combined with existing AI-based foundation models, making it suitable for future operational implementations.

cs.LG↗

Flexible terahertz metasurface absorbers empowered by bound states in the continuum

Terahertz absorbers are crucial to the cutting-edge techniques in the next-generation wireless communications, imaging, sensing, and radar stealth, as they fundamentally determine the performance of detectors and cloaking capabilities. It has long been a pressing task to find absorbers with customizable performance that can adapt to various environments with low cost and great flexibility. Here, we demonstrate perfect absorption empowered by bound states in the continuum (BICs) allowing for the tailoring of absorption coefficient, bandwidth, and field of view. The one-port absorbers are interpreted using temporal coupled-mode theory highlighting the dominant role of BICs in the far-field radiation properties. Through a thorough investigation of BICs from the perspective of lattice symmetry, we unravel the radiation features of three BIC modes using both multipolar and topological analysis. The versatile radiation capabilities of BICs provide ample freedom to meet specific requirements of absorbers, including tunable bandwidth, stable performance in a large field of view, and multi-band absorption using a thin and flexible film without extreme geometric demands. Our findings offer a systematic approach to developing optoelectronic devices and demonstrate the significant potential of BICs for optical and photonic applications which will stimulate further studies on terahertz photonics and metasurfaces.

physics.optics↗

Sequence Length Scaling in Vision Transformers for Scientific Images on Frontier

Vision Transformers (ViTs) are pivotal for foundational models in scientific imagery, including Earth science applications, due to their capability to process large sequence lengths. While transformers for text has inspired scaling sequence lengths in ViTs, yet adapting these for ViTs introduces unique challenges. We develop distributed sequence parallelism for ViTs, enabling them to handle up to 1M tokens. Our approach, leveraging DeepSpeed-Ulysses and Long-Sequence-Segmentation with model sharding, is the first to apply sequence parallelism in ViT training, achieving a 94% batch scaling efficiency on 2,048 AMD-MI250X GPUs. Evaluating sequence parallelism in ViTs, particularly in models up to 10B parameters, highlighted substantial bottlenecks. We countered these with hybrid sequence, pipeline, tensor parallelism, and flash attention strategies, to scale beyond single GPU memory limits. Our method significantly enhances climate modeling accuracy by 20% in temperature predictions, marking the first training of a transformer model on a full-attention matrix over 188K sequence length.

cs.CV↗

Conditional Pseudo-Reversible Normalizing Flow for Surrogate Modeling in Quantifying Uncertainty Propagation

We introduce a conditional pseudo-reversible normalizing flow for constructing surrogate models of a physical model polluted by additive noise to efficiently quantify forward and inverse uncertainty propagation. Existing surrogate modeling approaches usually focus on approximating the deterministic component of physical model. However, this strategy necessitates knowledge of noise and resorts to auxiliary sampling methods for quantifying inverse uncertainty propagation. In this work, we develop the conditional pseudo-reversible normalizing flow model to directly learn and efficiently generate samples from the conditional probability density functions. The training process utilizes dataset consisting of input-output pairs without requiring prior knowledge about the noise and the function. Our model, once trained, can generate samples from any conditional probability density functions whose high probability regions are covered by the training set. Moreover, the pseudo-reversibility feature allows for the use of fully-connected neural network architectures, which simplifies the implementation and enables theoretical analysis. We provide a rigorous convergence analysis of the conditional pseudo-reversible normalizing flow model, showing its ability to converge to the target conditional probability density function using the Kullback-Leibler divergence. To demonstrate the effectiveness of our method, we apply it to several benchmark tests and a real-world geologic carbon storage problem.

cs.LG↗

Emergent lifetime distribution from complex network systems aging

Most theoretical analysis for lifetime distribution explains origins of specific distribution based on independent failure. We develop a unified framework encompassing different lifetime distribution for failure-coupled network systems. We find three types of system lifetime distributions emerged from competence between system size N and failure coupling strength $ϕ$. System lifetime distribution can be describe by modified Weibull model, which degenerates into Gompertz model when N dominates and exponential distribution when $ϕ$ dominates. We derive asymptotic lifetime distribution. Specially, we derive a fundamental equation of thermodynamics for failure-coupled systems. Our study will help design highly reliable systems.

physics.soc-ph↗

DeepSpeed4Science Initiative: Enabling Large-Scale Scientific Discovery through Sophisticated AI System Technologies

In the upcoming decade, deep learning may revolutionize the natural sciences, enhancing our capacity to model and predict natural occurrences. This could herald a new era of scientific exploration, bringing significant advancements across sectors from drug development to renewable energy. To answer this call, we present DeepSpeed4Science initiative (deepspeed4science.ai) which aims to build unique capabilities through AI system technology innovations to help domain experts to unlock today's biggest science mysteries. By leveraging DeepSpeed's current technology pillars (training, inference and compression) as base technology enablers, DeepSpeed4Science will create a new set of AI system technologies tailored for accelerating scientific discoveries by addressing their unique complexity beyond the common technical approaches used for accelerating generic large language models (LLMs). In this paper, we showcase the early progress we made with DeepSpeed4Science in addressing two of the critical system challenges in structural biology research.

cs.AI↗

Distance Preserving Machine Learning for Uncertainty Aware Accelerator Capacitance Predictions

Providing accurate uncertainty estimations is essential for producing reliable machine learning models, especially in safety-critical applications such as accelerator systems. Gaussian process models are generally regarded as the gold standard method for this task, but they can struggle with large, high-dimensional datasets. Combining deep neural networks with Gaussian process approximation techniques have shown promising results, but dimensionality reduction through standard deep neural network layers is not guaranteed to maintain the distance information necessary for Gaussian process models. We build on previous work by comparing the use of the singular value decomposition against a spectral-normalized dense layer as a feature extractor for a deep neural Gaussian process approximation model and apply it to a capacitance prediction problem for the High Voltage Converter Modulators in the Oak Ridge Spallation Neutron Source. Our model shows improved distance preservation and predicts in-distribution capacitance values with less than 1% error.

cs.LG↗

Recent advances and perspective of photonic bound states in the continuum

Recent advancements in photonic bound states in the continuum (BICs) have opened up exciting new possibilities for the design of optoelectronic devices with improved performance. In this perspective article, we provide an overview of recent progress in photonic BICs based on metamaterials and photonic crystals, focusing on both the underlying physics and their practical applications. The first part of this article introduces two different interpretations of BICs, based on far-field interference of multipoles and near-field analysis of topological charges. We then discuss recent research on manipulating the far-field radiation properties of BICs through the engineering of topological charges. The second part of the article summarizes recent developments in the applications of BICs, including chiral light and vortex beam generation, nonlinear optical frequency conversion, sensors, and nanolasers. Finally, we conclude with a discussion of the potential of photonic BICs to advance terahertz applications in areas such as generation and detection, modulation, sensing, and isolation. We believe that continued research in this area will lead to exciting new advancements in optoelectronics, particularly in the field of terahertz devices.

physics.optics↗

Multi-module based CVAE to predict HVCM faults in the SNS accelerator

We present a multi-module framework based on Conditional Variational Autoencoder (CVAE) to detect anomalies in the power signals coming from multiple High Voltage Converter Modulators (HVCMs). We condition the model with the specific modulator type to capture different representations of the normal waveforms and to improve the sensitivity of the model to identify a specific type of fault when we have limited samples for a given module type. We studied several neural network (NN) architectures for our CVAE model and evaluated the model performance by looking at their loss landscape for stability and generalization. Our results for the Spallation Neutron Source (SNS) experimental data show that the trained model generalizes well to detecting multiple fault types for several HVCM module types. The results of this study can be used to improve the HVCM reliability and overall SNS uptime

cs.LG↗

Hybrid bound states in the continuum in terahertz metasurfaces

Bound states in the continuum (BICs) have exhibited extraordinary properties in photonics for enhanced light-matter interactions that enable appealing applications in nonlinear optics, biosensors, and ultrafast optical switches. The most common strategy to apply BICs in a metasurface is by breaking symmetry of resonators in the uniform array that leaks the otherwise uncoupled mode to free space and exhibits an inverse quadratic relationship between quality factor (Q) and asymmetry. Here, we propose a scheme to further reduce scattering losses and improve the robustness of symmetry-protected BICs by decreasing the radiation density with a hybrid BIC lattice.We observe significant increase of radiative Q in the hybrid lattice compared to uniform lattice with a factor larger than 14.6. In the hybrid BIC lattice, modes are transferred to Gamma point inherited from high symmetric X, Y and M points in the Brillouin zone that reveal as multiple Fano resonances in the far field and would find applications in hyperspectral sensing. This work initiates a novel and generalized path toward reducing scattering losses and improving the robustness of BICs in terms of lattice engineering that would release the rigid requirements of fabrication accuracy and benefit applications of photonics and optoelectronic devices.

physics.optics↗

A Spatiotemporal-Aware Climate Model Ensembling Method for Improving Precipitation Predictability

Multimodel ensembling has been widely used to improve climate model predictions, and the improvement strongly depends on the ensembling scheme. In this work, we propose a Bayesian neural network (BNN) ensembling method, which combines climate models within a Bayesian model averaging framework, to improve the predictive capability of model ensembles. Our proposed BNN approach calculates spatiotemporally varying model weights and biases by leveraging individual models' simulation skill, calibrates the ensemble prediction against observations by considering observation data uncertainty, and quantifies epistemic uncertainty when extrapolating to new conditions. More importantly, the BNN method provides interpretability about which climate model contributes more to the ensemble prediction at which locations and times. Thus, beyond its predictive capability, the method also brings insights and understanding of the models to guide further model and data development. In this study, we apply the BNN weighting scheme to an ensemble of CMIP6 climate models for monthly precipitation prediction over the conterminous United States. In both synthetic and real case studies, we demonstrate that BNN produces predictions of monthly precipitation with higher accuracy than three baseline ensembling methods. BNN can correctly assign a larger weight to the regions and seasons where the individual model fits the observation better. Moreover, its offered interpretability is consistent with our understanding of localized climate model performance. Additionally, BNN shows an increasing uncertainty when the prediction is farther away from the period with constrained data, which appropriately reflects our predictive confidence and trustworthiness of the models in the changing climate.

physics.ao-ph↗

PI3NN: Out-of-distribution-aware prediction intervals from three neural networks

We propose a novel prediction interval (PI) method for uncertainty quantification, which addresses three major issues with the state-of-the-art PI methods. First, existing PI methods require retraining of neural networks (NNs) for every given confidence level and suffer from the crossing issue in calculating multiple PIs. Second, they usually rely on customized loss functions with extra sensitive hyperparameters for which fine tuning is required to achieve a well-calibrated PI. Third, they usually underestimate uncertainties of out-of-distribution (OOD) samples leading to over-confident PIs. Our PI3NN method calculates PIs from linear combinations of three NNs, each of which is independently trained using the standard mean squared error loss. The coefficients of the linear combinations are computed using root-finding algorithms to ensure tight PIs for a given confidence level. We theoretically prove that PI3NN can calculate PIs for a series of confidence levels without retraining NNs and it completely avoids the crossing issue. Additionally, PI3NN does not introduce any unusual hyperparameters resulting in a stable performance. Furthermore, we address OOD identification challenge by introducing an initialization scheme which provides reasonably larger PIs of the OOD samples than those of the in-distribution samples. Benchmark and real-world experiments show that our method outperforms several state-of-the-art approaches with respect to predictive uncertainty quality, robustness, and OOD samples identification.

cs.LG↗

Application of variational policy gradient to atomic-scale materials synthesis

Atomic-scale materials synthesis via layer deposition techniques present a unique opportunity to control material structures and yield systems that display unique functional properties that cannot be stabilized using traditional bulk synthetic routes. However, the deposition process itself presents a large, multidimensional space that is traditionally optimized via intuition and trial and error, slowing down progress. Here, we present an application of deep reinforcement learning to a simulated materials synthesis problem, utilizing the Stein variational policy gradient (SVPG) approach to train multiple agents to optimize a stochastic policy to yield desired functional properties. Our contributions are (1) A fully open source simulation environment for layered materials synthesis problems, utilizing a kinetic Monte-Carlo engine and implemented in the OpenAI Gym framework, (2) Extension of the Stein variational policy gradient approach to deal with both image and tabular input, and (3) Developing a parallel (synchronous) implementation of SVPG using Horovod, distributing multiple agents across GPUs and individual simulation environments on CPUs. We demonstrate the utility of this approach in optimizing for a material surface characteristic, surface roughness, and explore the strategies used by the agents as compared with a traditional actor-critic (A2C) baseline. Further, we find that SVPG stabilizes the training process over traditional A2C. Such trained agents can be useful to a variety of atomic-scale deposition techniques, including pulsed laser deposition and molecular beam epitaxy, if the implementation challenges are addressed.

physics.comp-ph↗

A Novel Evolution Strategy with Directional Gaussian Smoothing for Blackbox Optimization

We propose an improved evolution strategy (ES) using a novel nonlocal gradient operator for high-dimensional black-box optimization. Standard ES methods with $d$-dimensional Gaussian smoothing suffer from the curse of dimensionality due to the high variance of Monte Carlo (MC) based gradient estimators. To control the variance, Gaussian smoothing is usually limited in a small region, so existing ES methods lack nonlocal exploration ability required for escaping from local minima. We develop a nonlocal gradient operator with directional Gaussian smoothing (DGS) to address this challenge. The DGS conducts 1D nonlocal explorations along $d$ orthogonal directions in $\mathbb{R}^d$, each of which defines a nonlocal directional derivative as a 1D integral. We then use Gauss-Hermite quadrature, instead of MC sampling, to estimate the $d$ 1D integrals to ensure high accuracy (i.e., small variance). Our method enables effective nonlocal exploration to facilitate the global search in high-dimensional optimization. We demonstrate the superior performance of our method in three sets of examples, including benchmark functions for global optimization, and real-world science and engineering applications.

math.OC↗

Fast Power System Cascading Failure Path Searching with High Wind Power Penetration

Cascading failures have become a severe threat to interconnected modern power systems. The ultrahigh complexity of the interconnected networks is the main challenge toward the understanding and management of cascading failures. In addition, high penetration of wind power integration introduces large uncertainties and further complicates the problem into a massive scenario simulation problem. This paper proposes a framework that enables a fast cascading path searching under high penetration of wind power. In addition, we ease the computational burden by formulating the cascading path searching problem into a Markov chain searching problem and further use a dictionary-based technique to accelerate the calculations. In detail, we first generate massive wind generation and load scenarios. Then, we utilize the Markov search strategy to decouple the problem into a large number of DC power flow (DCPF) and DC optimal power flow (DCOPF) problems. The major time-consuming part, the DCOPF and the DCPF problems, is accelerated by the dynamic construction of a line status dictionary (LSD). The information in the LSD can significantly ease the computation burden of the following DCPF and DCOPF problems. The proposed method is proven to be effective by a case study of the IEEE RTS-79 test system and an empirical study of China's Henan Province power system.

eess.SY↗

Directionality reduces the impact of epidemics in multilayer networks

The study of how diseases spread has greatly benefited from advances in network modeling. Recently, a class of networks known as multilayer graphs has been shown to describe more accurately many real systems, making it possible to address more complex scenarios in epidemiology such as the interaction between different pathogens or multiple strains of the same disease. In this work, we study in depth a class of networks that have gone unnoticed up to now, despite of its relevance for spreading dynamics. Specifically, we focus on directed multilayer networks, characterized by the existence of directed links, either within the layers or across layers. Using the generating function approach and numerical simulations of a stochastic susceptible-infected-susceptible (SIS) model, we calculate the epidemic threshold for these networks for different degree distributions of the networks. Our results show that the main feature that determines the value of the epidemic threshold is the directionality of the links connecting different layers, regardless of the degree distribution chosen. Our findings are of utmost interest given the ubiquitous presence of directed multilayer networks and the widespread use of disease-like spreading processes in a broad range of phenomena such as diffusion processes in social and transportation systems.

physics.soc-ph↗