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Yu Xie

Yu Xie contributes to research discovery and scholarly infrastructure.

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Published work

8 published item(s)

preprint2026arXiv

Hierarchical Multi-Fidelity Learning for Predicting Three-Dimensional Flame Wrinkling and Turbulent Burning Velocity

High-fidelity experimental characterization of turbulent premixed flames remains limited by the cost and complexity of advanced diagnostics, particularly under elevated pressures and intense turbulence where measurements of coupled flame morphology and burning dynamics are sparse. Here, we develop a hierarchical multi-fidelity neural network framework (MuFiNNs) to address this challenge by integrating sparse high-fidelity experimental data with structured low-fidelity representations encoding dominant physical trends. The framework combines hierarchical low-fidelity construction with nonlinear multi-fidelity correction to learn coupled geometric and reactive flame behavior while recovering discrepancies that simplified models alone cannot capture. The methodology is applied to expanding turbulent premixed flames to predict three-dimensional flame wrinkling dynamics and turbulent mass burning velocity across varying fuels, pressures, and turbulence intensities. Using experimentally informed low-fidelity trend models with sparse high-fidelity measurements, MuFiNNs accurately reconstruct observed flame behavior, enable interpolation across unseen operating conditions, and demonstrate robust extrapolation beyond the training domain. Importantly, the framework remains effective in noisy, weakly structured, or experimentally inaccessible regimes where conventional data-driven approaches often fail. These results show that hierarchical multi-fidelity learning provides a scalable and physically grounded strategy for predictive combustion modeling in data-limited regimes. More broadly, this work establishes multi-fidelity scientific machine learning as a practical framework for extracting physically meaningful predictive models from sparse experiments, particularly for instability-dominated and turbulence-sensitive reactive flows where high-fidelity data acquisition is demanding.

preprint2026arXiv

The Impact of Ionic Anharmonicity on Superconductivity in Metal-Stuffed B-C Clathrates

Metal-stuffed B$-$C compounds with sodalite clathrate structure have captured increasing attention due to their predicted exceptional superconductivity above liquid nitrogen temperature at ambient pressure. However, by neglecting the quantum lattice anharmonicity, the existing studies may result in an incomplete understanding of such a lightweight system. Here, using state-of-the-art ab initio methods incorporating quantum effects and machine learning potentials, we revisit the properties of a series of $XY$$\text{B}_{6}\text{C}_{6}$ clathrates where $X$ and $Y$ are metals. Our findings show that ionic quantum and anharmonic effects can harden the $E_g$ and $E_u$ vibrational modes, enabling the dynamical stability of 15 materials previously considered unstable in the harmonic approximation, including materials with previously unreported ($XY$)$^{1+}$ state, which is demonstrated here to be crucial to reach high critical temperatures. Further calculations based on the anisotropic Migdal-Eliashberg equation demonstrate that the $T_\text{c}$ values for KRb$\text{B}_{6}\text{C}_{6}$ and Rb$\text{B}_{3}\text{C}_{3}$ among these stabilized compounds are 102 and 115 K at 0 and 15 GPa, respectively, both being higher than $T_\text{c}$ of 92 K of KPb$\text{B}_{6}\text{C}_{6}$ at the anharmonic level. These record-high $T_\text{c}$ values, surpassing liquid nitrogen temperatures, emphasize the importance of anharmonic effects in stabilizing B-C clathrates with large electron-phonon coupling strength and advancing the search for high-$T_\text{c}$ superconductivity at (near) ambient pressure.

preprint2022arXiv

Micron-scale heterogeneous catalysis with Bayesian force fields from first principles and active learning

Quantum-mechanically accurate reactive molecular dynamics (MD) at the scale of billions of atoms has been achieved for the heterogeneous catalytic system of H$_2$/Pt(111) using the FLARE Bayesian force field. This achievement provides accelerated time-to-solution from first principles, with Bayesian active learning enabling efficient and autonomous training of the machine learning model. The resulting model is then deployed in LAMMPS on GPUs using the Kokkos performance portability library. The Bayesian force field provides quantitative uncertainty of predictions on every atomic environment, critical for detecting configurations in large reactive simulations that are outside of the training set. Scaling benchmarks were performed using real-application MD of the H$_2$/Pt(111) heterogeneous catalysis on the Summit supercomputer, with simulations reaching 0.5 trillion atoms on 4556 GPU nodes.

preprint2022arXiv

Physics-Informed Statistical Modeling for Wildfire Aerosols Process Using Multi-Source Geostationary Satellite Remote-Sensing Data Streams

Increasingly frequent wildfires significantly affect solar energy production as the atmospheric aerosols generated by wildfires diminish the incoming solar radiation to the earth. Atmospheric aerosols are measured by Aerosol Optical Depth (AOD), and AOD data streams can be retrieved and monitored by geostationary satellites. However, multi-source remote-sensing data streams often present heterogeneous characteristics, including different data missing rates, measurement errors, systematic biases, and so on. To accurately estimate and predict the underlying AOD propagation process, there exist practical needs and theoretical interests to propose a physics-informed statistical approach for modeling wildfire AOD propagation by simultaneously utilizing, or fusing, multi-source heterogeneous satellite remote-sensing data streams. Leveraging a spectral approach, the proposed approach integrates multi-source satellite data streams with a fundamental advection-diffusion equation that governs the AOD propagation process. A bias correction process is included in the statistical model to account for the bias of the physics model and the truncation error of the Fourier series. The proposed approach is applied to California wildfires AOD data streams obtained from the National Oceanic and Atmospheric Administration. Comprehensive numerical examples are provided to demonstrate the predictive capabilities and model interpretability of the proposed approach. Computer code has been made available on GitHub.

preprint2022arXiv

Wave-SAN: Wavelet based Style Augmentation Network for Cross-Domain Few-Shot Learning

Previous few-shot learning (FSL) works mostly are limited to natural images of general concepts and categories. These works assume very high visual similarity between the source and target classes. In contrast, the recently proposed cross-domain few-shot learning (CD-FSL) aims at transferring knowledge from general nature images of many labeled examples to novel domain-specific target categories of only a few labeled examples. The key challenge of CD-FSL lies in the huge data shift between source and target domains, which is typically in the form of totally different visual styles. This makes it very nontrivial to directly extend the classical FSL methods to address the CD-FSL task. To this end, this paper studies the problem of CD-FSL by spanning the style distributions of the source dataset. Particularly, wavelet transform is introduced to enable the decomposition of visual representations into low-frequency components such as shape and style and high-frequency components e.g., texture. To make our model robust to visual styles, the source images are augmented by swapping the styles of their low-frequency components with each other. We propose a novel Style Augmentation (StyleAug) module to implement this idea. Furthermore, we present a Self-Supervised Learning (SSL) module to ensure the predictions of style-augmented images are semantically similar to the unchanged ones. This avoids the potential semantic drift problem in exchanging the styles. Extensive experiments on two CD-FSL benchmarks show the effectiveness of our method. Our codes and models will be released.

preprint2020arXiv

A Survey on Dynamic Network Embedding

Real-world networks are composed of diverse interacting and evolving entities, while most of existing researches simply characterize them as particular static networks, without consideration of the evolution trend in dynamic networks. Recently, significant progresses in tracking the properties of dynamic networks have been made, which exploit changes of entities and links in the network to devise network embedding techniques. Compared to widely proposed static network embedding methods, dynamic network embedding endeavors to encode nodes as low-dimensional dense representations that effectively preserve the network structures and the temporal dynamics, which is beneficial to multifarious downstream machine learning tasks. In this paper, we conduct a systematical survey on dynamic network embedding. In specific, basic concepts of dynamic network embedding are described, notably, we propose a novel taxonomy of existing dynamic network embedding techniques for the first time, including matrix factorization based, Skip-Gram based, autoencoder based, neural networks based and other embedding methods. Additionally, we carefully summarize the commonly used datasets and a wide variety of subsequent tasks that dynamic network embedding can benefit. Afterwards and primarily, we suggest several challenges that the existing algorithms faced and outline possible directions to facilitate the future research, such as dynamic embedding models, large-scale dynamic networks, heterogeneous dynamic networks, dynamic attributed networks, task-oriented dynamic network embedding and more embedding spaces.

preprint2019arXiv

Initial Sampling in Symmetrical Quasiclassical Dynamics Based on Li-Miller Mapping Hamiltonian

A symmetrical quasiclassical (SQC) dynamics approach based on the Li-Miller (LM) mapping Hamiltonian (SQC-LM) was employed to describe nonadiabatic dynamics. In principle, the different initial sampling procedures may be applied in the SQC-LM dynamics, and the results may be dependent on the initial sampling. We provided various initial sampling approaches and checked their influence. We selected two groups of models including site-exciton models for exciton dynamics and linear vibronic coupling models for conical intersections to test the performance of SQC-LM dynamics with the different initial sampling methods. The results were examined with respect to those of the accurate multilayer multiconfigurational time-dependent Hartree (ML-MCTDH) quantum dynamics. For both two models, the SQC-LM method more-or-less gives a reasonable description of the population dynamics, while the influence of the initial sampling approaches on the final results is noticeable. It seems that the proper initial sampling methods should be determined by the system under study. This indicates that the combination of the SQC-LM method with a suitable sampling approach may be a potential method in the description of nonadiabatic dynamics.

preprint2019arXiv

On the Geramita-Harbourne-Migliore conjecture

Let $Σ$ be a finite collection of linear forms in $\mathbb K[x_0,\ldots,x_n]$, where $\mathbb K$ is a field. Denote ${\rm Supp}(Σ)$ to be the set of all nonproportional elements of $Σ$, and suppose ${\rm Supp}(Σ)$ is generic, meaning that any $n+1$ of its elements are linearly independent. Let $1\leq a\leq |Σ|$. In this article we prove the conjecture that the ideal generated by (all) $a$-fold products of linear forms of $Σ$ has linear graded free resolution. As a consequence we prove the Geramita-Harbourne-Migliore conjecture concerning the primary decomposition of ordinary powers of defining ideals of star configurations, and we also determine the resurgence of these ideals.