5,677 research outputs found

    Multi-Entity Dependence Learning with Rich Context via Conditional Variational Auto-encoder

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    Multi-Entity Dependence Learning (MEDL) explores conditional correlations among multiple entities. The availability of rich contextual information requires a nimble learning scheme that tightly integrates with deep neural networks and has the ability to capture correlation structures among exponentially many outcomes. We propose MEDL_CVAE, which encodes a conditional multivariate distribution as a generating process. As a result, the variational lower bound of the joint likelihood can be optimized via a conditional variational auto-encoder and trained end-to-end on GPUs. Our MEDL_CVAE was motivated by two real-world applications in computational sustainability: one studies the spatial correlation among multiple bird species using the eBird data and the other models multi-dimensional landscape composition and human footprint in the Amazon rainforest with satellite images. We show that MEDL_CVAE captures rich dependency structures, scales better than previous methods, and further improves on the joint likelihood taking advantage of very large datasets that are beyond the capacity of previous methods.Comment: The first two authors contribute equall

    Current-Voltage Curves for Molecular Junctions Computed Using All-Electron Basis Sets

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    We present current-voltage (I-V) curves computed using all-electron basis sets on the conducting molecule. The all-electron results are very similar to previous results obtained using effective core potentials (ECP). A hybrid integration scheme is used that keeps the all-electron calculations cost competitive with respect to the ECP calculations. By neglecting the coupling of states to the contacts below a fixed energy cutoff, the density matrix for the core electrons can be evaluated analytically. The full density matrix is formed by adding this core contribution to the valence part that is evaluated numerically. Expanding the definition of the core in the all-electron calculations significantly reduces the computational effort and, up to biases of about 2 V, the results are very similar to those obtained using more rigorous approaches. The convergence of the I-V curves and transmission coefficients with respect to basis set is discussed. The addition of diffuse functions is critical in approaching basis set completeness

    Inclinations and black hole masses of Seyfert 1 galaxies

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    A tight correlation of black hole mass and central velocity dispersion has been found recently for both active and quiescent galaxies. By applying this correlation, we develop a simple method to derive the inclination angles for a sample of 11 Seyfert 1 galaxies that have both measured central velocity dispersions and black hole masses estimated by reverberation mapping. These angles, with a mean value of 36 degree that agrees well with the result obtained by fitting the iron Kα\alpha lines of Seyfert 1s observed with ASCA, provide further support to the orientation-dependent unification scheme of AGN. A positive correlation of the inclinations with observed FWHMs of Hβ\beta line and a possible anti-correlation with the nuclear radio-loudness have been found. We conclude that more accurate knowledge on inclinations and broad line region dynamics is needed to improve the black hole mass determination of AGN with the reverberation mapping technique.Comment: 12 pages including 4 figures, accepted for publication in The Astrophysical Journal Letter

    Electronic structure of the Au/benzene-1,4-dithiol/Au transport interface: Effects of chemical bonding

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    We present results of electronic structure calculations for well-relaxed Au/benzene-1,4-dithiol/Au molecular contacts, based on density functional theory and the generalized gradient approximation. Electronic states in the vicinity of the Fermi energy are mainly of Au 5d and S 3p symmetry, whereas contributions of C 2p states are very small. Hybridization between C 2p orbitals within the benzene substructure is strongly suppressed due to S-C bonding. In agreement with experimental findings, this corresponds to a significantly reduced conductance of the molecular contact.Comment: 7 pages, 5 figures, accepted by Chemical Physics Letter
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