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Yu Xie

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Published work

19 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.

preprint2014arXiv

Generalized stretched ideals and Sally Conjecture

We introduce the concept of $j$-stretched ideals in a Noetherian local ring. This notion generalizes to arbitrary ideals the classical notion of stretched $\mathfrak{m}$-primary ideals of Sally and Rossi-Valla, as well as the concept of ideals of minimal and almost minimal $j$-multiplicity introduced by Polini-Xie. One of our main theorems states that, for a $j$-stretched ideal, the associated graded ring is Cohen-Macaulay if and only if two classical invariants of the ideal, the reduction number and the index of nilpotency, are equal. Our second main theorem, presenting numerical conditions which ensure the almost Cohen-Macaulayness of the associated graded ring of a $j$-stretched ideal, provides a generalized version of Sally's conjecture. This work, which also holds for modules, unifies the approaches of Rossi-Valla and Polini-Xie and generalizes simultaneously results on the Cohen-Macaulayness or almost Cohen-Macaulayness of the associated graded module by several authors, including Sally, Rossi-Valla, Wang, Elias, Corso-Polini-Vaz Pinto, Huckaba, Marley and Polini-Xie.

preprint2014arXiv

Symmetry relations revealed in Mueller Matrix hemispherical maps

The hemispherical Mueller matrix map for light reflected from a plane-parallel planetary atmosphere is shown to obey several symmetry properties that provide a straightforward method to check their physical realizability. The mirror scattering relation and the reciprocity relation are employed to support the symmetry rules for hemispherical Mueller matrix maps. Additionally, two classes of experiments are identified in which the symmetry rules can be applied, namely, when the incident beam is at zenith and off- zenith angles and the scattering particles are spheres and randomly oriented hexagonal particles.

preprint2014arXiv

Technical Report: A Methodology for Studying 802.11p VANET Broadcasting Performance with Practical Vehicle Distribution

In a Vehicular Ad-hoc Network (VANET), the performance of the communication protocol is influenced heavily by the vehicular density dynamics. However, most of the previous works on VANET performance modeling paid little attention to vehicle distribution, or simply assumed homogeneous car distribution. It is obvious that vehicles are distributed non-homogeneously along a road segment due to traffic signals and speed limits at different portions of the road, as well as vehicle interactions that are significant on busy streets. In light of the inadequacy, we present in this paper an original methodology to study the broadcasting performance of 802.11p VANETs with practical vehicle distribution in urban environments. Firstly, we adopt the empirically verified stochastic traffic models, which incorporates the effect of urban settings (such as traffic lights and vehicle interactions) on car distribution and generates practical vehicular density profiles. Corresponding 802.11p protocol and performance models are then developed. When coupled with the traffic models, they can predict broadcasting efficiency, delay, as well as throughput performance of 802.11p VANETs based on the knowledge of car density at each location on the road. Extensive simulation is conducted to verify the accuracy of the developed mathematical models with the consideration of vehicle interaction. In general, our results demonstrate the applicability of the proposed methodology on modeling protocol performance in practical signalized road networks, and shed insights into the design and development of future communication protocols and networking functions for VANETs.

preprint2013arXiv

Generalized Hilbert coefficients and Northcott's inequality

Let $R$ be a Cohen-Macaulay local ring of dimension $d$ with infinite residue field. Let $I$ be an $R$-ideal that has analytic spread $\ell(I)=d$, $G_d$ condition and the Artin-Nagata property $AN^-_{d-2}$. We provide a formula relating the length $λ(I^{n+1}/JI^{n})$ to the difference $P_I(n)-H_I(n)$, where $J$ is a general minimal reduction of $I$, $P_I(n)$ and $H_I(n)$ are the generalized Hilbert-Samuel polynomial and the generalized Hilbert-Samuel function in the sense of C. Polini and Y. Xie. We then use it to establish formulas to compute the higher generalized Hilbert coefficients of $I$. As an application, we extend Northcott's inequality to non $\mathfrak{m}$-primary ideals. When equality holds in the generalized Northcott's inequality, the ideal $I$ enjoys nice properties. Indeed, in this case, we prove that the reduction number of $I$ is at most one and the associated graded ring of $I$ is Cohen-Macaulay. We also recover results of G. Colom$\acute{\rm e}$-Nin, C. Polini, B. Ulrich and Y. Xie on the positivity of the generalized first Hilbert coefficient $j_1(I)$. Our work extends that of S. Huckaba, C. Huneke and A. Ooishi to ideals that are not necessarily $\mathfrak{m}$-primary.

preprint2013arXiv

Hybrid Density Functional Study of Structural and Electronic Properties of Functionalized \ce{Ti_{n+1}X_n} (X= C, N) monolayers

Density functional theory simulations with conventional (PBE) and hybrid (HSE06) functionals were performed to investigate the structural and electronic properties of MXene monolayers, \ce{Ti_{n+1}C_n} and \ce{Ti_{n+1}N_n} ($n$ = 1--9) with surfaces terminated by O, F, H, and OH groups. We find that PBE and HSE06 give similar results. Without functional groups, MXenes have magnetically ordered ground states. All the studied materials are metallic except for \ce{Ti_{2}CO_{2}}, which we predict to be semiconducting. The calculated density of states at the Fermi level of the thicker MXenes ($n$ $\geqslant$ 5) is much higher than for thin MXenes, indicating that properties such as electronic conductivity and surface chemistry will be different. In general, the carbides and nitrides behave differently with the same functional groups.

preprint2012arXiv

Generalized Hilbert Functions

Let $M$ be a finite module and let $I$ be an arbitrary ideal over a Noetherian local ring. We define the generalized Hilbert function of $I$ on $M$ using the 0th local cohomology functor. We show that our definition re-conciliates with that of Ciuperc$\breve{\rm a}$. By generalizing Singh's formula (which holds in the case of $λ(M/IM)<\infty$), we prove that the generalized Hilbert coefficients $j_0,..., j_{d-2}$ are preserved under a general hyperplane section, where $d={\rm dim}\,M$. We also keep track of the behavior of $j_{d-1}$. Then we apply these results to study the generalized Hilbert function for ideals that have minimal $j$-multiplicity or almost minimal $j$-multiplicity. We provide counterexamples to show that the generalized Hilbert series of ideals having minimal or almost minimal $j$-multiplicity does not have the `expected' shape described in the case where $λ(M/IM)<\infty$. Finally we give a sufficient condition such that the generalized Hilbert series has the desired shape.

preprint2011arXiv

$j$-multiplicity and depth of associated graded modules

Let $R$ be a Noetherian local ring. We define the minimal $j$-multiplicity and almost minimal $j$-multiplicity of an arbitrary $R$-ideal on any finite $R$-module. For any ideal $I$ with minimal $j$-multiplicity or almost minimal $j$-multiplicity on a Cohen-Macaulay module $M$, we prove that under some residual assumptions, the associated graded module ${\rm gr}_I(M)$ is Cohen-Macaulay or almost Cohen-Macaulay, respectively. Our work generalizes the results for minimal multiplicity and almost minimal multiplicity obtained by Sally, Rossi, Valla, Wang, Huckaba, Elias, Corso, Polini, and VazPinto.

preprint2011arXiv

Formulas for the multiplicity of graded algebras

Let $R$ be a standard graded Noetherian algebra over an Artinian local ring. Motivated by the work of Achilles and Manaresi in intersection theory, we first express the multiplicity of $R$ by means of local $j$-multiplicities of various hyperplane sections. When applied to a homogeneous inclusion $A\subseteq B$ of standard graded Noetherian algebras over an Artinian local ring, this formula yields the multiplicity of $A$ in terms of that of $B$ and of local $j$-multiplicities of hyperplane sections along ${\rm Proj}\,(B)$. Our formulas can be used to find the multiplicity of special fiber rings and to obtain the degree of dual varieties for any hypersurface. In particular, it gives a generalization of Teissier's Plücker formula to hypersurfaces with non-isolated singularities. Our work generalizes results by Simis, Ulrich and Vasconcelos on homogeneous embeddings of graded algebras.

preprint2011arXiv

Generalized stretched ideals and Sally's Conjecture

Given a finite module $M$ over a Noetherian local ring $(R, \m)$, we introduce the concept of $j$-stretched ideals on $M$. Thanks to a crucial specialization lemma, we show that this notion greatly generalizes (to arbitrary ideals, and with respect to modules) the classical definition of stretched $\m$-primary ideals of Sally and Rossi-Valla, as well as the notion of minimal and almost minimal $j$-multiplicity given recently by Polini-Xie. For $j$-stretched ideals $I$ on a Cohen-Macaulay module $M$, we show that ${\rm gr}_I(M)$ is Cohen-Macaulay if and only if two classical invariants of $I$, the reduction number and the index of nilpotency, are equal. Moreover, for the same class of ideals, we provide a generalized version of Sally's conjecture (proving the almost Cohen-Macaulayness of associated graded rings). Our work unifies the approaches of Rossi-Valla and Polini-Xie and generalizes simultaneously results on the (almost) Cohen-Macaulayness %and almost Cohen-Macaulayness of associated graded modules by several authors, including Sally, Rossi-Valla, Wang, Elias, Rossi, Corso-Polini-Vaz Pinto, Huckaba and Polini-Xie.

preprint2011arXiv

On the Cohen-Macaulayness of the conormal module of an ideal

In the present paper we investigate a question stemming from a long-standing conjecture of Vasconcelos: given a generically a complete intersection perfect ideal I in a regular local ring R, is it true that if I/I^2 (or R/I^2) is Cohen-Macaulay then R/I is Gorenstein? Huneke and Ulrich, Minh and Trung, Trung and Tuan and - very recently - Rinaldo Terai and Yoshida, already considered this question and gave a positive answer for special classes of ideals. We give a positive answer for some classes of ideals, however, we also exhibit prime ideals in regular local rings and homogeneous level ideals in polynomial rings showing that in general the answer is negative. The homogeneous examples have been found thanks to the help of J. C. Migliore. Furthermore, the counterexamples show the sharpness of our main result. As a by-product, we exhibit several classes of Cohen-Macaulay ideals whose square is not Cohen-Macaulay. Our methods work both in the homogeneous and in the local settings.

preprint2009arXiv

Density functional study of elastic and vibrational properties of the Heusler-type alloys Fe$_2$VAl and Fe$_2$VGa

The structural and elastic properties as well as phonon-dispersion relations of the Heusler-type alloys Fe$_2$VAl and Fe$_2$VGa are computed using density-functional and density-functional perturbation theory within the generalized-gradient approximation. The calculated equilibrium lattice constants agree well with the experimental values. The elastic constants of Fe$_2$VAl and Fe$_2$VGa are predicted for the first time. From the elastic constants the shear modulus, Young's modulus, Poisson's ratio, sound velocities and Debye temperatures are obtained. By analyzing the ratio between the bulk and shear modulii, we conclude that both Fe$_2$VAl and Fe$_2$VGa are brittle in nature. The computed phonon-dispersion relation shows that both compounds are dynamically stable in the L1$_2$ structure without any imaginary phonon frequencies. The isomer shifts of Fe in the two compounds are discussed in terms of the Fe s partial density of states, which reveal larger ionicity/less hybridization in Fe$_2$VGa than in Fe$_2$VAl. For the same reason the Cauchy pressure is negative in Fe$_2$VAl but positive in Fe$_2$VGa