The bag-of-words (BoW) model treats images as sets of local descriptors and represents them by visual word histograms. The Fisher vector (FV) representation extends BoW, by considering the first and second order statistics of local descriptors. In both representations local descriptors are assumed to be identically and independently distributed (iid), which is a poor assumption from a modeling perspective. It has been experimentally observed that the performance of BoW and FV representations can be improved by employing discounting transformations such as power normalization. In this paper, we introduce non-iid models by treating the model parameters as latent variables which are integrated out, rendering all local regions dependent. Using the Fisher kernel principle we encode an image by the gradient of the data log-likelihood w.r.t. the model hyper-parameters. Our models naturally generate discounting effects in the representations; suggesting that such transformations have proven successful because they closely correspond to the representations obtained for non-iid models. To enable tractable computation, we rely on variational free-energy bounds to learn the hyper-parameters and to compute approximate Fisher kernels. Our experimental evaluation results validate that our models lead to performance improvements comparable to using power normalization, as employed in state-of-the-art feature aggregation methods.
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http://dx.doi.org/10.1109/TPAMI.2015.2484342 | DOI Listing |
J Mol Graph Model
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Unit of Excellence in Computational Molecular Science and Catalysis, and Division of Chemistry, School of Science, University of Phayao, Phayao, 56000, Thailand. Electronic address:
Monomer insertion, leading to the formation of an activated monomer complex, is a critical step in cationic ring-opening polymerization (CROP) of cyclic monomers, such as ε-caprolactone (CL). In this study, Density Functional Theory (DFT) calculations were employed to investigate the structural and electronic properties of four activated complexes at two Zr:B ratios (1:2 and 1:1), where Zr is the cationic zirconocene catalyst, Cp₂ZrMe⁺, and B is the borate cocatalyst, [MeB(CF)] or [B(CF)]. Steric hindrance at the reactive site was analyzed using topographic steric maps, while inter- and intramolecular interactions of the complex systems were examined through the Quantum Theory of Atoms in Molecules (QTAIM) and non-covalent interaction (NCI) analyses.
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Interdisciplinary Nanotoxicity Center, Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, Jackson, MS, USA.
A scheme for constructing models of the 'structure-glass transition temperature of a polymer' is proposed. It involves the representation of the molecular structure of a polymer through the architecture of monomer units represented through a simplified molecular input-line entry system (SMILES) and the fragments of local symmetry (FLS). The statistical quality of such models is quite good: the determination coefficient values for active training set, passive training set, calibration set, and validation set are 0.
View Article and Find Full Text PDFNPJ Comput Mater
January 2025
Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland.
Density-functional theory with extended Hubbard functionals (DFT + + ) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction errors inherent to semi-local functionals which are particularly pronounced in systems with partially-filled d and f electronic states. However, achieving accuracy in this approach hinges upon the accurate determination of the on-site and inter-site Hubbard parameters.
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January 2025
Southern Methodist University, Chemistry, 3251 Daniel Ave, 75275, Dallas, UNITED STATES.
We analyzed the intrinsic strength of distal and proximal FeN bonds and the stiffness of the axial NFeN bond angle in a series of cytochrome b5 proteins isolated from various species, including bacteria, animals, and humans. Ferric and ferrous oxidation states were considered. As assess- ment tool, we employed local vibrational stretching force constants ka(FeN) and bending force constants ka(NFeN) derived from our local mode theory.
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March 2025
Department of Chemistry, Università degli Studi di Milano, via Golgi 19, 20133 Milano, Italy.
A detailed study of the X...
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