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Peng Yu

Peng Yu contributes to research discovery and scholarly infrastructure.

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Published work

12 published item(s)

preprint2026arXiv

Quadrature-TreeSHAP: Depth-Independent TreeSHAP and Shapley Interactions

Shapley values are a standard tool for explaining predictions of tree ensembles, with Path-Dependent SHAP being the most widely used variant. Despite substantial progress, existing methods still exhibit trade-offs between depth-dependent runtime, numerical stability, and support for higher-order interactions. To address these challenges, we introduce Quadrature-TreeSHAP, a quadrature-based reformulation of Path-Dependent TreeSHAP that is numerically stable, naturally extends to any-order Shapley interaction values and is practically insensitive to tree depth. Our implementation supports both CPU and GPU and is integrated into XGBoost. Our method is based on a weighted-Banzhaf interaction polynomial, which expresses Banzhaf interaction values as expectations under a feature participation probability $p$. Shapley values and any-order interaction values are then recovered by integrating these polynomials over $p$ from 0 to 1. We evaluate these integrals using Gauss-Legendre quadrature, and show that, in practice, only 8 fixed quadrature points are sufficient to reach machine precision. In fact, Quadrature-TreeSHAP with 8 fixed points achieves greater numerical stability than TreeSHAP. This fixed-point formulation removes depth dependence from the inner computation and enables efficient SIMD execution. We confirm these advantages empirically. On 12 XGBoost benchmarks, Quadrature-TreeSHAP computes Shapley values 1.06x-10.59x faster than TreeSHAP on CPU and 1.84x-6.95x faster than GPUTreeSHAP on GPU. Shapley pairwise interactions are 3.80x-58.11x faster on CPU, with higher-order interactions achieving speedups of up to 1200x compared to TreeSHAP-IQ.

preprint2024arXiv

Hot electrons and electromagnetic effects in the broadband Au, Ag, and Ag-Au nanocrystals: The UV, visible, and NIR plasmons

Energetic and optical properties of plasmonic nanocrystals strongly depend on their sizes, shapes, and composition. Whereas using plasmonic nanoparticles in biotesting has become routine, applications of plasmonics in energy are still early in development. Here, we investigate hot electron (HE) generation and related electromagnetic effects in both mono- and bi-metallic nanorods (NRs) and focus on one promising type of bi-metallic nanocrystals - core-shell Au-Ag nanorods. The spectra of the NRs are broadband, highly tunable with their geometry, and have few plasmon resonances. In this work, we provide a new quantum formalism describing the HE generation in bi-metallic nanostructures. Interestingly, we observe that the HE generation rate at the UV plasmon resonance of Au-Ag NRs appears to be very high. These HEs are highly energetic and suitable for carbon-fuel reactions. Simultaneously, the HE generation at the longitudinal plasmon (L-plasmon) peaks, which can be tuned from the yellow to near-IR, depends on the near-field and electromagnetic Mie effects, limiting the HE efficiencies for the long and large NRs. These properties of the L-plasmon relate to all kinds of NRs (Au, Ag, and Au-Ag). We also consider the generation of the interband d-holes in Au and Ag, since the involvement of the d-band is crucial for the energetic properties of UV plasmons. The proposed formalism is an important development for the description of bi-metallic (or tri-metallic, or more complex) nanostructures, and it paves the way to the efficient application of the plasmonic HEs and hot holes in sensing, nanotechnology, photocatalysis, and electrophotochemistry.

preprint2022arXiv

A machine learning based method to generate random packed isotropic porous media with desired porosity and permeability

Porous materials are used in many fields, including energy industry, agriculture, medical industry, etc. The generation of digital porous media facilitates the fabrication of real porous media and the analysis of their properties. The past random digital porous media generation methods are unable to generate a porous medium with a specific permeability. A new method is proposed in the present study, which can generate the random packed isotropic porous media with specific porosity and permeability. Firstly, the process of generating the random packed isotropic porous media is detailed. Secondly, the permeability of the generated porous media is calculated with the multi-relaxation time (MRT) lattice Boltzmann method (LBM), which is prepared for the training of convolutional neural network (CNN). Thirdly, 3000 samples on the microstructure of porous media and their permeabilities are used to train the CNN model. The trained model is very effective in predicting the permeability of a porous medium. Finally, our method is elaborated and the choice of target permeability in this method is discussed. With the support of a powerful computer, a porous medium that satisfies the error condition of porosity and permeability can be generated in a short time.

preprint2022arXiv

Comparison of three numerical stabilization techniques of viscoelastic flows: vortex shedding behind a confined cylinder

In this study, the OpenFOAM platform, based on the finite volume method, is applied to investigate the two-dimensional viscoelastic flow past a circular cylinder. The FENE-P model, which considers the bounded elongation of polymer molecules, is chosen to describe the elastic constitutive relationship of the polymer solution. The maximum molecular chain lengths of L = 10, 50, 100, and 200 are considered, which describe the molecular conformation characteristics of the polymer solution. To improve the numerical instability of the viscoelastic flow simulation, three different methods, i.e., the traditional method (Td) with the addition of artificial viscosity, the logarithmic reconstruction method (Log), and the square root tensor method (Sqrt), are evaluated. The results show that the artificial viscosity has a little effect on the accuracy for the simulation with a small molecular chain length (L = 10). However, for long molecular chain lengths such as L = 100 and L = 200, the addition of artificial dissipation tends to overestimate the drag, which indicates that special caution is needed to incorporate the artificial dissipation in the simulation. Moreover, the logarithmic reconstruction method shows a strong grid-dependent characteristics, which may produce unphysical results.

preprint2022arXiv

Direct Light Orbital Angular Momentum Detection in Mid-Infrared based on Type-II Weyl Semimetal TaIrTe4

The capability of direct photocurrent detection of orbital angular momentum (OAM) of light has recently been realized with topological Weyl semimetal, but limited to near infrared wavelength range. The extension of direct OAM detection to midinfrared, a wavelength range that plays important role in a vast range of applications, such as autonomous driving, night vision and motion detection, is challenging and has not yet been realized. This is because most studies of photocurrent responses are not sensitive to the phase information and the photo response is usually very poor in the mid-infrared. In this study, we designed a photodetector based on Type-II Weyl semimetal tantalum iridium tellurides with designed electrode geometries for direct detection of the topological charge of OAM through orbital photogalvanic effect. Our results indicate helical phase gradient of light can be distinguished by a current winding around the optical beam axis with a magnitude proportional to its quantized OAM mode number. The topological enhanced response at mid-infrared of TaIrTe4 further help overcome the low responsivity issues and finally render the direct orbital angular momentum detection capability in mid-infrared. Our study enables on-chip integrated OAM detection, and thus OAM sensitive focal plane arrays in mid-infrared. Such capability triggers new route to explore applications of light carrying OAM, especially that it can crucially promote the performance of many mid-infrared imaging related applications, such as intricate target recognition and night vision.

preprint2022arXiv

Shear-induced droplet mobility within porous surfaces

Droplet mobility under shear flows is important in a wide range of engineering applications, e.g., fog collection, and self-cleaning surfaces. For structured surfaces to achieve superhydrophobicity, the removal of stains adhered within the microscale surface features strongly determines the functional performance and durability. In this study, we numerically investigate the shear-induced mobility of the droplet trapped within porous surfaces. Through simulations covering a wide range of flow conditions and porous geometries, three droplet mobility modes are identified, i.e., the stick-slip, crossover, and slugging modes. To quantitatively characterise the droplet dynamics, we propose a droplet-scale capillary number that considers the driving force and capillary resistance. By comparing against the simulation results, the proposed dimensionless number presents a strong correlation with the leftover volume. The dominating mechanisms revealed in this study provide a basis for further research on enhancing surface cleaning and optimising design of anti-fouling surfaces.

preprint2022arXiv

Subcritical insability of viscoelastic flow over a circular cylinder: A numerical study

In this paper, we discuss whether the instability of viscoelastic flow around a circular cylinder is subcritical or supercritical by numerical simulation. The Oldroyd-B model is selected to describe the viscoelastic constitutive relationship. The Log-conformation reformulation is employed to stabilize numerical simulation. The parameter ranges investigated are the Reynolds numbers ($Re$) spanning from 5 to 100 and the Weissenberg number ($Wi$) spanning from 0 to 10, with a fixed viscosity ratio of $β= 0.9$. Simulations are performed under two paths, i.e., 1) increasing $Re$ (or $Wi$) and 2) decreasing $Re$ (or $Wi$) slowly and gradually from one state to the next. The results show that the statistical solutions such as the time-averaged velocity obtained along the two paths are not identical over certain parameter range, which is around the transition point from the steady to unsteady flow. This loading path dependence behaviour indicates that the flow instability is subcritical.

preprint2022arXiv

The reconstructed thermal lattice Boltzmann flux solver and its applications for simulations of thermal flows

The thermal lattice Boltzmann flux solver (TLBFS) has been proposed to overcome the drawbacks of the thermal lattice Boltzmann models. However, as a weakly compressible model, its mechanism of good numerical stability for high Rayleigh number thermal flows is still unclear. To reveal the mechanism, the present paper firstly derives the macroscopic equations of TLBFS (MEs-TLBFS) with actual numerical dissipation terms by approximating its computational process. By solving MEs-TLBFS with the finite volume method, the reconstructed TLBFS (RTLBFS) is proposed. Detailed analyses prove that these actual numerical dissipation terms are the mechanism of the good numerical stability of TLBFS for high Rayleigh number thermal flows. More detailed numerical tests indicate RTLBFS has similar performances as TLBFS for stability, accuracy, and efficiency. Moreover, the present RTLBFS shows a clear mechanism to achieve good numerical stability for high Rayleigh number flows.

preprint2022arXiv

Wake asymmetry weakening in viscoelastic fluids: Numerical discovery and mechanism exploration

Viscoelasticity weakens the asymmetry of laminar shedding flow behind a blunt body in a free domain. In the present study, this finding is confirmed by four unsteady viscoelastic flows with asymmetric flow configuration, i.e., flow over an inclined flat plate with various angles of incidence, flow over a rotating circular cylinder, flow over a circular cylinder with asymmetric slip boundary distribution, and flow over an inclined row of eight equally closely spaced circular cylinders (which can be considered as a single large blunt body) through direct numerical simulation combined with the Peterlin approximation of the finitely extensible nonlinear elastic (FENE-P) model. At high Weissenberg number, an arc shape region with high elastic stress, which is similar to shock wave, forms in the frontal area of the blunt body. This region acts as a stationary shield to separate the flow into different regions. Thus, the free stream resembles to pass this shield instead of the original blunt body. As this shield has symmetric feature, the wake flow restores symmetry.

preprint2022arXiv

Wall-induced translation of a rotating particle in viscoelastic fluid

Shear-thinning and viscoelasticity are two non-Newtonian fluid properties widely existing in biological fluids. In this study, we found that the translation motion of a rotating particle near a wall speed up firstly, and then slows down with enhancement of fluid viscoelasticity, which is different from the behavior reported in shear thinning fluid (Chen et al. J. Fluid Mech. 2021, 927). Our research is carried out by numerical simulation of Navier-Stokes equations combined with Oldroyd-B constitutive model. This work is expected to be helpful to understand the movement of a rotating sphere near a wall in complex fluids comprehensively.

preprint2021arXiv

Marangoni Convection-Driven Laser Fountains and Waves on Free Surfaces of Liquids

It is well accepted that an outward Marangoni convection from a low surface tension region will make the surface depressed. Here, we report that this established perception is only valid for thin liquid films. Using surface laser heating, we show that in deep liquids a laser beam actually pulls up the fluid above the free surface generating fountains with different shapes. Whereas with decreasing liquid depth a transition from fountain to indentation with fountain in-indentation is observed. Further, high-speed imaging reveals a transient surface process before steady elevation is formed, and this dynamic deformation is subsequently utilized to resonantly excite giant surface waves by a modulated laser beam. Computational fluid dynamics models reveal the underlying flow patterns and quantify the depth-dependent and time-resolved surface deformations. Our discoveries and techniques have upended the century-old perception and opened up a new regime of interdisciplinary research and applications of Marangoni-induced interface phenomena and optocapillary fluidic surfaces-the control of fluids with light.

preprint2019arXiv

Broadband mid-infrared perfect absorber using fractal Gosper curve

Designing broadband metamaterial perfect absorbers is challenging due to the intrinsically narrow bandwidth of surface plasmon resonances. Here, the paper reports an ultra-broadband metamaterial absorber by using space filling Gosper curve. The optimized result shows an average absorptivity of 95.78% from 2.64 to 9.79 μm across the entire mid-infrared region. Meanwhile, the absorber shows insensitivity to the polarization angle and the incident angle of the incident light. The underlying physical principles, used in our broadband absorber, involve a fractal geometry with multiple scales and a dissipative plasmonic crystal. The broadband perfect absorption can be attributed to multiple electric resonances at different wavelengths supported by a few segments in the defined Gosper curve.