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Shan Zhao

Publications and source records attributed to Shan Zhao.

50 records · Page 3Linked to original sources

The Utility of General Domain Transfer Learning for Medical Language Tasks

The purpose of this study is to analyze the efficacy of transfer learning techniques and transformer-based models as applied to medical natural language processing (NLP) tasks, specifically radiological text classification. We used 1,977 labeled head CT reports, from a corpus of 96,303 total reports, to evaluate the efficacy of pretraining using general domain corpora and a combined general and medical domain corpus with a bidirectional representations from transformers (BERT) model for the purpose of radiological text classification. Model performance was benchmarked to a logistic regression using bag-of-words vectorization and a long short-term memory (LSTM) multi-label multi-class classification model, and compared to the published literature in medical text classification. The BERT models using either set of pretrained checkpoints outperformed the logistic regression model, achieving sample-weighted average F1-scores of 0.87 and 0.87 for the general domain model and the combined general and biomedical-domain model. General text transfer learning may be a viable technique to generate state-of-the-art results within medical NLP tasks on radiological corpora, outperforming other deep models such as LSTMs. The efficacy of pretraining and transformer-based models could serve to facilitate the creation of groundbreaking NLP models in the uniquely challenging data environment of medical text.

cs.CL↗

Theoretical study of structure and magnetism of Ga$_{1-x}$V$_x$Sb compounds for spintronic applications

In this paper, the structural, electronic and magnetic properties of Zinc-blende Ga1-xVxSb compounds, with x from dilute doping situation to extreme doping limiting, were systematically investigated by first-principles calculations. V atoms prefer to substitute the Ga atoms and the formation energy is lower in Sb-rich than Ga-rich growth condition. Meantime, the SbGa antisite defects can effectively decrease the energy barrier of substitution process, from 0.85 eV to 0.53 eV. The diffusion of V atom in GaSb lattice is through meta-stable interstitial sites with an energy barrier of 0.6 eV. At a low V concentration x = 0.0625, V atoms prefer a homogeneous distribution and an antiferromagnetic coupling among them. However, starting from x = 0.5, the magnetic coupling among V atoms changes to be ferromagnetic, due to enhanced superexchange interaction between eg and t2g states of neighbouring V atoms. At the extreme limiting of x = 1.00, we found that Zinc-blende VSb as well as its analogs VAs and VP are intrinsic ferromagneitc semiconductors, with a large change of light absorption at the curie temperature. These results indicate that Ga1-xVxSb compounds can provide a platform to design the new electronic, spintronic and optoelectronic devices.

cond-mat.mtrl-sci↗

Modulation of heat transport in two-dimensional group-III chalcogenides

We systematically investigated the modulation of heat transport of experimentally accessible two-dimensional (2D) group-III chalcogenides by firstprinciples calculations. It was found that intrinsic thermal conductivity (kappa) of chalcogenides MX (M = Ga, In; X = S, Se) were desirable for efficient heat dissipation. Meanwhile, we showed that the long-range anharmonic interactions played an important role in heat transport of the chalcogenides. The difference of kappa among the 2D group-III chalcogenides can be well described by the Slack model and can be mainly attributed to phonon group velocity. Based on that, we proposed three methods including strain engineering, size effect and making Janus structures to effectively modulate the kappa of 2D group-III chalcogenides, with different underlying mechanisms. We found that tensile strain and rough boundary scattering could continuously decrease the kappa while compressive strain could increase the kappa of 2D group-III chalcogenides. On the other side, the change of kappa by producing Janus structures is permanent and dependent on the structural details. These results provide guilds to modulate heat transport properties of 2D group-III chalcogenides for devices application

physics.comp-ph↗

A regularization approach for solving Poisson's equation with singular charge sources and diffuse interfaces

Singular charge sources in terms of Dirac delta functions present a well-known numerical challenge for solving Poisson's equation. For a sharp interface between inhomogeneous media, singular charges could be analytically treated by fundamental solutions or regularization methods. However, no analytical treatment is known in the literature in case of a diffuse interface of complex shape. This letter reports the first such regularization method that represents the Coulomb potential component analytically by Green's functions to account for singular charges. The other component, i.e., the reaction field potential, then satisfies a regularized Poisson equation with a smooth source and the original elliptic operator. The regularized equation can then be simply solved by any numerical method. For a spherical domain with diffuse interface, the proposed regularization method is numerically validated and compared with a semi-analytical quasi-harmonic method.

math.NA↗

Phonon and electron transport in Janus monolayers based on InSe

We systematically investigated the phonon and electron transport properties of monolayer InSe and its Janus derivatives including monolayer In2SSe and In2SeTe by first-principles calculations. The breaking of mirror symmetry produce a distinguishable A1 peak in the Raman spectra of monolayer In2SSe and In2SeTe. The room-temperature thermal conductivity (\k{appa}) of monolayer InSe, In2SSe and In2SeTe is 44.6, 46.9, and 29.9 W/(m K), respectively. There is a competition effect between atomic mass, phonon group velocity and phonon lifetime. The \k{appa} can be further effectively modulated by sample size for the purpose of thermoelectric applications. Meanwhile, monolayer In2SeTe exhibits a direct band and higher electron mobility than that of monolayer InSe, due to the smaller electron effective mass caused by tensile strain on the Se side. These results indicate that 2D Janus group-III chalcogenides can provide a platform to design the new electronic, optoelectronic and thermoelectric devices.

cond-mat.mtrl-sci↗

Unconditionally stable time splitting methods for the electrostatic analysis of solvated biomolecules

This work introduces novel unconditionally stable operator splitting methods for solving the time dependent nonlinear Poisson-Boltzmann (NPB) equation for the electrostatic analysis of solvated biomolecules. In a pseudo-transient continuation solution of the NPB equation, a long time integration is needed to reach the steady state. This calls for time stepping schemes that are stable and accurate for large time increments. The existing alternating direction implicit (ADI) methods for the NPB equation are known to be conditionally stable, although being fully implicit. To overcome this difficulty, we propose several new operator splitting schemes, in both multiplicative and additive styles, including locally one-dimensional (LOD) schemes and additive operator splitting (AOS) schemes. The proposed schemes become much more stable than the ADI methods, and some of them are indeed unconditionally stable in dealing with solvated proteins with source singularities and non-smooth solutions. Numerically, the orders of convergence in both space and time are found to be one. Nevertheless, the precision in calculating the electrostatic free energy is low, unless a small time increment is used. Further accuracy improvements are thus considered. After acceleration, the optimized LOD method can produce a reliable energy estimate by integrating for a small and fixed number of time steps. Since one only needs to solve a tridiagonal linear system in each independent one dimensional process, the overall computation is very efficient. The unconditionally stable LOD method scales linearly with respect to the number of atoms in the protein studies, and is over 20 times faster than the conditionally stable ADI methods.

math.NA↗

A matched alternating direction implicit (ADI) method for solving the heat equation with interfaces

A novel Douglas alternating direction implicit (ADI) method is proposed in this work to solve a two-dimensional (2D) heat equation with interfaces. The ADI scheme is a powerful finite difference method for solving parabolic equations, due to its unconditional stability and high efficiency. However, it suffers from a serious accuracy reduction in space for interface problems with different materials and nonsmooth solutions. If the jumps in a function and its derivatives are known across the interface, rigorous ADI schemes have been successfully constructed in the literature based on the immersed interface method (IIM) so that the spatial accuracy can be restored. Nevertheless, the development of accurate and stable ADI methods for general parabolic interface problems with physical interface conditions that describe jumps of a function and its flux, remains unsolved. To overcome this difficulty, a novel tensor product decomposition is proposed in this paper to decouple 2D jump conditions into essentially one-dimensional (1D) ones. These 1D conditions can then be incorporated into the ADI central difference discretization, using the matched interface and boundary (MIB) technique. Fast algebraic solvers for perturbed tridiagonal systems are developed to maintain the computational efficiency. Stability analysis is conducted through eigenvalue spectrum analysis, which numerically demonstrates the unconditional stability of the proposed ADI method. The matched ADI scheme achieves the first order of accuracy in time and second order of accuracy in space in all tested parabolic interface problems with complex geometries and spatial-temporal dependent jump conditions.

math.NA↗

A Numerical Study on the Weak Galerkin Method for the Helmholtz Equation

A weak Galerkin (WG) method is introduced and numerically tested for the Helmholtz equation. This method is flexible by using discontinuous piecewise polynomials and retains the mass conservation property. At the same time, the WG finite element formulation is symmetric and parameter free. Several test scenarios are designed for a numerical investigation on the accuracy, convergence, and robustness of the WG method in both inhomogeneous and homogeneous media over convex and non-convex domains. Challenging problems with high wave numbers are also examined. Our numerical experiments indicate that the weak Galerkin is a finite element technique that is easy to implement, and provides very accurate and robust numerical solutions for the Helmholtz problem with high wave numbers.

math.NA↗

Weak Galerkin Methods for Second Order Elliptic Interface Problems

Weak Galerkin methods refer to general finite element methods for PDEs in which differential operators are approximated by their weak forms as distributions. Such weak forms give rise to desirable flexibilities in enforcing boundary and interface conditions. A weak Galerkin finite element method (WG-FEM) is developed in this paper for solving elliptic partial differential equations (PDEs) with discontinuous coefficients and interfaces. The paper also presents many numerical tests for validating the WG-FEM for solving second order elliptic interface problems. For such interface problems, the solution possesses a certain singularity due to the nonsmoothness of the interface. A challenge in research is to design high order numerical methods that work well for problems with low regularity in the solution. The best known numerical scheme in the literature is of order one for the solution itself in $L_\infty$ norm. It is demonstrated that the WG-FEM of lowest order is capable of delivering numerical approximations that are of order 1.75 in the usual $L_\infty$ norm for $C^1$ or Lipschitz continuous interfaces associated with a $C^1$ or $H^2$ continuous solutions. Theoretically, it is proved that high order of numerical schemes can be designed by using the WG-FEM with polynomials of high order on each element.

math.NA↗

A Numerical Study on the Weak Galerkin Method for the Helmholtz Equation with Large Wave Numbers

Weak Galerkin (WG) refers to general finite element methods for partial differential equations in which differential operators are approximated by weak forms through the usual integration by parts. In particular, WG methods allow the use of discontinuous finite element functions in the algorithm design. One of such examples was recently introduced by Wang and Ye for solving second order elliptic problems. The goal of this paper is to apply the WG method of Wang and Ye to the Helmholtz equation with high wave numbers. Several test scenarios are designed for a numerical investigation on the accuracy, convergence, and robustness of the WG method in both inhomogeneous and homogeneous media over convex and non-convex domains. Our numerical experiments indicate that weak Galerkin is a finite element technique that is easy to implement, and provides very accurate and robust numerical solutions for the Helmholtz problem with high wave numbers.

math.NA↗

Inferring the Sign of Kinase-Substrate Interactions by Combining Quantitative Phosphoproteomics with a Literature-Based Mammalian Kinome Network

Protein phosphorylation is a reversible post-translational modification commonly used by cell signaling networks to transmit information about the extracellular environment into intracellular organelles for the regulation of the activity and sorting of proteins within the cell. For this study we reconstructed a literature-based mammalian kinase-substrate network from several online resources. The interactions within this directed graph network connect kinases to their substrates, through specific phosphosites including kinase-kinase regulatory interactions. However, the "signs" of links, activation or inhibition of the substrate upon phosphorylation, within this network are mostly unknown. Here we show how we can infer the "signs" indirectly using data from quantitative phosphoproteomics experiments applied to mammalian cells combined with the literature-based kinase-substrate network. Our inference method was able to predict the sign for 321 links and 153 phosphosites on 120 kinases, resulting in signed and directed subnetwork of mammalian kinase-kinase interactions. Such an approach can rapidly advance the reconstruction of cell signaling pathways and networks regulating mammalian cells.

q-bio.MN↗

The minimal molecular surface

We introduce a novel concept, the minimal molecular surface (MMS), as a new paradigm for the theoretical modeling of biomolecule-solvent interfaces. When a less polar macromolecule is immersed in a polar environment, the surface free energy minimization occurs naturally to stabilizes the system, and leads to an MMS separating the macromolecule from the solvent. For a given set of atomic constraints (as obstacles), the MMS is defined as one whose mean curvature vanishes away from the obstacles. An iterative procedure is proposed to compute the MMS. Extensive examples are given to validate the proposed algorithm and illustrate the new concept. We show that the MMS provides an indication to DNA-binding specificity. The proposed algorithm represents a major step forward in minimal surface generation.

q-bio.BM↗

Information processing by a controlled coupling process

This Letter proposes a controlled coupling process for information processing. The net effect of conventional coupling is isolated from the dynamical system and is analyzed in depth. The stability of the process is studied. We show that the proposed process can locally minimize the smoothness and the fidelity of dynamical data. A digital filter expression of the controlled coupling process is derived and the connection is made to the Hanning filter. The utility and robustness of proposed approach is demonstrated by both the restoration of the contaminated solution of the nonlinear Schrödinger equation and the estimation of the trend of a time series.

nlin.CD↗