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Accurate identification of disease genes has consistently been one of the keys to decoding a disease's molecular mechanism. Most current approaches focus on constructing biological networks and utilizing machine learning, especially, deep learning to identify disease genes, but ignore the complex relations between entities in the biological knowledge graph. In this paper, we construct a biological knowledge graph centered on diseases and genes, and develop an end-to-end Knowledge graph completion model for Disease Gene Prediction using interactional tensor decomposition (called KDGene). KDGene introduces an interaction module between the embeddings of entities and relations to tensor decomposition, which can effectively enhance the information interaction in biological knowledge. Experimental results show that KDGene significantly outperforms state-of-the-art algorithms. Furthermore, the comprehensive biological analysis of the case of diabetes mellitus confirms KDGene's ability for identifying new and accurate candidate genes. This work proposes a scalable knowledge graph completion framework to identify disease candidate genes, from which the results are promising to provide valuable references for further wet experiments.

In order to better design the water scenes of garden, the natural water scenes of garden parameters are designed by combining the big data technology, the water scenes of garden generation rules are collected by the pseudo-natural principle, and the garden landscape parameters are designed by combining the regular production characteristics with the big data technology. In order to ensure the rationality of the principle landscape design, the pseudo-natural water scenes of garden parameters are standardized, and the standard parameters are input into the Grasshopper auxiliary simulation software, so that the optimal design scheme of the pseudo-natural dynamic correlation water scenes of garden view is automatically generated. Finally, through experiments, it is proved that the landscape simulation effect of pseudo-natural water scenes of garden parametric design based on big data technology is more satisfactory than that of traditional design simulation results.

Judging from the current development of China's enterprises, there are many shortcomings and problems in the management of human resources in enterprises, which have a certain impact on the economic benefits of enterprises. Therefore, in order to effectively improve the economic advantages of enterprises and promote the stable development of enterprises, it is imperative to analyze the reform and innovation of human resources management.

A model system consisting of Ni[001](100)/Ni3Al[001](100) multi-layers are studied using the density functional theory in order to explore the elastic properties of single crystal Ni-based superalloys. Simulation results are consistent with the experimental observation that rafted Ni-base superalloys virtually possess a cubic symmetry. The convergence of the elastic properties with respect to the thickness of the multilayers are tested by a series of multilayers from 2γ'+2γ to 10γ'+10γ atomic layers. The elastic properties are found to vary little with the increase of the multilayer's thickness. A Ni/Ni3Al multilayer with 10γ'+10γ atomic layers (3.54 nm) can be used to simulate the mechanical properties of Ni-base model superalloys. Our calculated elastic constants, bulk modulus, orientation-dependent shear modulus and Young's modulus, as well as the Zener anisotropy factor are all compatible with the measured results of Ni-base model superalloys R1 and the advanced commercial superalloys TMS-26, CMSX-4 at a low temperature. The mechanical properties as a function of the γ' phase volume fraction are calculated by varying the proportion of the γ and γ' phase in the multilayers. Besides, the mechanical properties of two-phase Ni/Ni3Al multilayer can be well predicted by the Voigt–Reuss–Hill rule of mixtures.

Local density functional is investigated by using the full-potential linearized augmented plane wave (FP-LAPW) method for ScN in the hexagonal structure and the rocksalt structure and for hexagonal structures linking a layered hexagonal phase with wurtzite structure along a homogeneous strain transition path. It is found that the wurtzite ScN is unstable and the layered hexagonal phase, labelled as ho, in which atoms are approximately fivefold coordinated, is metastable, and the rocksalt ScN is stable. The electronic structure, the physical properties of the intermediate structures and the energy band structure along the transition are presented. It is found that the band gaps change from 4.0 to 1.0 eV continuously when c/a value varies from 1.68 to 1.26. It is noticeable that the study of ScN provides an opportunity to apply this kind of material (in wurtzite[h]-derived phase).

First-principles calculations based on the total-energy, all-electron, full-potential linear muffin-tin orbitals method within the local-density approximation have been employed to study the ground-state properties of the ternary intermetallic Ti2AlNb (O phase). The equilibrium volume, cohesive energy, formation energy, and bulk modulus are obtained. The results calculated compare well with the available experimental results. The densities of states and charge-density plots show that the bonding in Ti2AlNb is metallic in nature and has a more covalent bond than in Ti3Al. It is found that Nb atoms decrease the covalent bonding around themselves locally and increase the degree of directional bonding between Ti and Al, which may explain why Ti2AlNb (O phase) enjoys better ductility and fracture toughness than Ti3Al.

The discrete variational method within the framework of density functional theory is used to study the effect of zirconium on the electronic structure of the grain boundary in . The results for the interatomic energies show that the strength of the grain boundary is increased by the substitution of Zr for Al. The calculation of the charge distribution indicates that the directionality of the bonds in the grain boundary region is weakened by the addition of Zr. These results show that the alloying effect of Zr introduced into can significantly improve the ductility of , while strengthening the grain boundary.

The electronic structure of and grain boundaries in containing B are investigated by the use of the discrete variational method. The effects of B on grain boundaries are discussed. The results show that B forms stronger bonding states with its neighbouring host atoms, and it can be expected that the cohesive strength of the grain boundaries will be increased.

Based on our structural model and a tight-binding Hamiltonian the electronic structure has been calculated by use of a recursion method (RM) for two models of the tetragonal DO 22 and the cubic Ll 2 crystal structure in Al 3 Ti + X ( X = Mn , Fe or Cu ) for contrast. The results show that the binary Al 3 Ti is stabilized in the DO 22 structure, and the alloying element (AE) X is found to strongly favor Al site and to promote the stability of the Ll 2 structure, in agreement with the experiment. The transform of the crystal structure from the DO 22 to the Ll 2 may be induced by the constriction of the lattice constant c and the elongation of the lattice constant a after the AE X replaces Al for the DO 22 . The result also shows that the Ll 2 structure in the Al 3 Ti + X alloys has the strong directional bonds which may cause the material to be brittle.

For some special reasons, the reservoir would drains water to downstream with large discharge, so the reservoir water level would fall fast in a short time, the dissipation speed of pore water pressure in the dam is slower than the fall speed of water level, the excess pore pressure would be produced by the lagged effect of underground water level. Thus, the falling velocity of water level is an important influence factor to the slope stability. Taking No.1 Auxiliary Dam of Nanjindu reservoir, which is a heterogeneous core earth and rock-fill dams, as a projection example, numerical calculation method has been used to analyze the influence of water level fall speed to the dam slope stability, the dissipation rate of pore water pressure and the different parameters of soils also have been studied. The result shows that the level fall speed to the dissipation of pore water pressure and the dam slope stability are closely related, and through the control of level fall speed could improve the stability coefficient.

Hydraulic filling was frequently used for forming land in port construction. For example, the storage yard forming in deep water port may need high filling, so the bulkhead structure of wharf would passive bear the soil pressure produced by high filling. Inclined pile with sheet piles bulkhead was considered in a deep water port, the design of bulkhead structure has two types of scheme, one of them is back-vertical pile scheme and the other is front-vertical pile scheme. This paper used finite element method to simulate the high filling construction process behind the bulkhead, and the structures' deformation and earth pressure of two type of bulkheads have been analyzed, and some rules about the inclined pile bulkhead structure have been concluded. The conclusions can be used as reference for similar projects in future.

Based on our structural model and a tight-binding Hamiltonian the electronic structure of the superconductor YBa{sub 2}Cu{sub 3}O{sub 7} has been calculated by the use of a recursion method. Compared with the single crystal, we mainly analyzed the feature of the electronic structure showing the twin boundary and evaluated the probability of various configurations of Cu and O ions, the type of the hybridization bonds, and various (Cu-O){sup +} complexes in superconducting ceramics. Meanwhile, we indicate that the twin boundary may be closely related to an electron deficiency.

The electronic structure of γ′ phase in nickel-base superalloy containing impurity Zr is studied in the paper. Based on the model presented, we calculated the energy levels, the density of states, the partial-wave local density of states and the charge transfer of the system by use of the SCF-Xα-SW method. We compared the properties of Ni6AlZr with those of Ni6Al2. The result shows that the nonbonding peaks decrease evidently, some new stable bonding orbitals appear in the lower energy region, the unoccupied orbitals move towards high energy region and the energy gap increases, which all indicate that the γ′ phase is intensified and is more stable after Zr instead of Al in the system. The result of charge transfer shows that the Zr atom loses outer electrons, which is of benefit for the Zr atom to dissolve in the γ′ phase.

CO adsorption on small Aun (n = 1 — 7) clusters which are supported by a partially reduced rutile TiO2(110) surface has been investigated by the first-principles method. The low coordinated sites of Au clusters are favorable for CO adsorption. CO—Aun—TiO2 system displays surface magnetism. There is a strong interaction between the adsorbed CO molecule and the supported Au clusters.

Based on the tight-binding bond recursion method, the energetics parameters of ∑3[111] grain boundary in nickel are investigated. The theoretical results indicate that the boron enhances interatomic energy between the host atoms, and between impurity and nickel atoms. Calculations of the energy of the grain boundary segregation show that boron, nitrogen, and phosphorus have the tendency to segregate onto the grain boundary and segregation property of boron is stronger than that of nitrogen and phosphorus.

Based on Gauss’ principle of least constraint and Nosé-Hoover thermostat formulation, the numerical algorithms for molecular dynamics simulation are developed to investigate the properties of grain boundary in transition metals Fe and Ni at finite temperature. By the appropriate choice of heat bath parameter, a constant temperature version can be realized. A series of parameters are introduced to describe quantitatively the crystallographic characteristic and the distortion of structure unit. The results indicate the applicability of the calculation mode developed by us and reveal the feature of the atomic structure of grain boundary at finite temperature.

Based on related experiments, in this paper a model is presented to study the electronic structure of an impurity--stacking-fault complex. Using the tight-binding Hamiltonian and recursion method, we have calculated the electronic structure of systems containing an impurity--stacking-fault complex. Based on the calculation of the structural energy, the relation between impurity and stacking-fault energy was given. It found that impurity oxygen increased the stacking-fault energy of the Ni system, whereas impurity Fe decreased it markedly, which has been proved by our electron-microscope experiments. Calculations of the partial-wave integral local density of states for atoms give information on the local charge transfer and hybridized orbital.

The local density of states of phonons and the local vibrational energy of the intrinsic-type stacking fault in copper and nickel crystals have been calculated using the recursion method. The authors have found a special extended eigenstate and discussed the scattering effect of a stacking fault for various frequencies of the lattice vibrational wave. It emerges that the phonon makes very little contribution to the stacking fault energy. Meanwhile, the self-consistent cutting off of the recursion method is proved to be efficient in dealing with the problem of the stacking fault.

The electronic structure of a boron-iron alloy was investigated theoretically by the self-consistent-field X\ensuremath{\alpha} scattered-wave method. A model cluster containing the light-impurity\char21{}vacancy complex B-V-B was presented for consideration of the effect of size, the character of the chemical bond, and other related experimental facts. Energy levels, density of states, partial-wave local density of states, transition states, and one-electron properties such as charge distribution and the Hellmann-Feynman force have been obtained. Based on the calculation, the concept of the ``efficient neighbor'' as a result of local structure was introduced. The calculation shows that the B-V-B model reflects the effect of the light impurity boron in the B-Fe alloy system, explains the mechanism of the B-V-B complex in the host, and indicates that the effect of the B-V-B complex is very localized.