Abstract

Structural and electronic properties of diastereomers of tetrahydrofuran amino acids (TAA) derived tripeptide, Boc-TAA-Leu-Val-OMe, are studied using density functional theory. Predicted secondary folding patterns with hydrogen bonded pseudocycles of different sizes in peptides containing (2R,5S)-cis-TAA and (2S,5R)-cis-TAA are confirmed by detailed NMR studies of both, and single crystal X-ray analysis of the former. A novel unusual folding pattern emanating from three-centered hydrogen bond is found in peptide with (2R,5S)-cis relationship. Stereochemical control on the orientation of interacting sites is substantiated by structural analysis of the peptides. Using natural bonding orbital and atoms in molecules analyses, charge transfer interactions are analyzed.

Abstract

Optimal control theory is used to design a laser pulse for the multiphoton dissociation of the Fe– CO bond in the CO-heme compounds. The study uses a hexacoordinated iron–porphyrin– imidazole–CO complex in its ground electronic state as a model for CO liganded to the heme group. The potential energy and dipole moment surfaces for the interaction of the CO ligand with the heme group are calculated using density functional theory. Optimal control theory, combined with a timedependent quantum dynamical treatment of the laser-molecule interaction, is then used to design a laser pulse capable of efficiently dissociating the CO-heme complex model. The genetic algorithm method is used within the mathematical framework of optimal control theory to perform the optimization process. This method provides good control over the parameters of the laser pulse, allowing optimized pulses with simple time and frequency structures to be designed. The dependence of photodissociation yield on the choice of initial vibrational state and of initial laser field parameters is also investigated. The current work uses a reduced dimensionality model in which only the Fe–C and C–O stretching coordinates are explicitly taken into account in the timedependent quantum dynamical calculations. The limitations arising from this are discussed in Sec. IV.

Abstract

Quantum chemical calculations using density functional theory (DFT) were carried out on systems containing gold atoms attached to amino acids (Proline, Histidine and Arginine). Geometries of amino acids with gold cluster were optimized using the DFT-B3LYP approach. The mixed basis set were used keeping 6-311++G for the amino acid part and 3 dierent basis sets were used for the gold part, i. e., LANL2DZ, LANL2MB and SDD. A comparision of the results using dierent basis sets was made. The interaction between the two moieties has two major components: (a) the anchoring N-Au and O-Au bond and (b) the non covalent interactions between Au and N-H or O-H bonds. The results indicate that there is eective charge transfer from amino acid to the gold cluster. This was conrmed by the natural bond orbital (NBO) analysis. The NBO analysis was also done in order to calculate the charge transfer, natural population analysis (NPA), and Wiberg bond indices of the complexes. The studies also indicated that these bond are partially covalent.

Abstract

We present a scalable and incremental approach for creating interactive image-based walkthroughs from a dynamically growing collection of photographs of a scene. Prior approaches, such as [16], perform a global scene reconstruction as they require the knowledge of all the camera poses. These are recovered via batch processing involving pairwise image matching and structure from motion (Sfm), on collections of photographs. Both steps can become computational bottlenecks for large image collections. Instead of computing a global reconstruction and all the camera poses, our system utilizes several partial reconstructions, each of which is computed from only a small subset of overlapping images. These subsets are efficiently determined using a Bag of Words-based matching technique. Our framework easily allows an incoming stream of new photographs to be incrementally inserted into an existing reconstruction. We demonstrate that an imagebased rendering framework based on only partial scene reconstructions can be used to navigate large collections containing thousands of images without sacrificing the navigation experience. As our system is designed for incremental construction from a stream of photographs, it is well suited for processing the ever-growing photo collections.

Abstract

Most of the traditional image retrieval methods use either low level visual features or embedded text for representation and indexing. In recent years, there has been significant interest in combining these two different modalities for effective retrieval. In this paper, we propose a tri-partite graph based representation of the multi model data for image retrieval tasks. Our representation is ideally suited for dynamically changing or evolving datasets, where repeated semantic indexing is practically impossible. We employ a graph partitioning algorithm for retrieving semantically relevant images from the database of images represented using the tripartite graph. Being “just in time semantic indexing”, our method is computationally light and less resource intensive. Experimental results show that the data structure used is scalable. We also show that the performance of our method is comparable with other multi model approaches, with significantly lower computational and resources requirements.

Abstract

Conventional optical character recognition (OCR) systems operate on individual characters and words, and do not normally exploit document or collection context. We describe a Collection OCR which takes advantage of the fact that multiple examples of the same word (often in the same font) may occur in a document or collection. The idea here is that an OCR or a reCAPTCHA like process generates a partial set of recognized words. In the second stage, a nearest neighbor algorithm compares the remaining word-images to those already recognized and propagates labels from the nearest neighbors. It is shown that by using an approximate fast nearest neighbor algorithm based on Hierarchical K-Means (HKM), we can do this accurately and efficiently. It is also shown that profile based features perform much better than SIFT and Pyramid Histogram of Gradient (PHOG) features. We believe that this is because profile features are more robust to word degradations (common in our documents). This approach is applied to a collection of Telugu books - a language for which no commercial OCR exists. We show from a selection of 33 Telugu books that starting with OCR labels for only 30% of the collection we can recognize the remaining 70% of the words in the collection with 70% accuracy using this approach. Since the approach makes no language specific assumptions, it should be applicable to a large number of languages. In particular we are interested in its applicability to Indic languages and scripts.

Abstract

Most of the Indian scripts do not have any robust commercial OCRs. Many of the laboratory prototypes report reasonable results at recognition/classification stage. However, word level accuracies are still poor. It is well known that word accuracy decreases as the number of characters in a word increase. For Malayalam, the average number of characters in a word is almost twice that of English. Moreover, the number of words required to cover 80% of the Malayalam language is more than forty times that of other Indian languages such as Hindi. Hence a direct dictionary based post-processing scheme is not suitable for Malayalam. In this paper, we propose a post-processing scheme which uses statistical language models at the sub-character level to boost word level recognition results. We use a multi-stage graph representation and formulate the recognition task as an optimization problem. Edges of the graph encode the language information and nodes represent the visual similarities. An optimal path from source node to destination node represents the recognized text. We validate our method on more than 10,000 words from a Malayalam corpus.

Abstract

Matching word images has many applications in document recognition and retrieval systems. Dynamic Time Warping (DTW) is popularly used to estimate the similarity between word images. Word images are represented as sequences of feature vectors, and the cost associated with dynamic programming based alignment is considered as the dissimilarity between them. However, such approaches are computationally costly when compared to fixed length matching schemes. In this paper, we explore systematic methods for identifying appropriate distance metrics for a given database or language. This is achieved by learning query specific distance functions which can be computed online efficiently. We show that a weighted Euclidean distance can outperform DTW for matching word images. This class of distance functions are also ideal for scalability and large scale matching. Our results are validated with mean Average Precision (mAP) on a fully annotated data set of 160K word images. We then show that the learnt distance functions can even be extended to a new database to obtain accurate retrieval.

Abstract

Popular image retrieval schemes generally rely only on a single mode, (either low level visual features or embedded text) for searching in multimedia databases. Many popular image collections (eg. those emerging over Internet) have associated tags, often for human consumption. A natural extension is to combine information from multiple modes for enhancing effectiveness in retrieval. In this paper, we propose two techniques: Multi-modal Latent Semantic Indexing (MMLSI) and Multi-Modal Probabilistic Latent Semantic Analysis (MMpLSA). These methods are obtained by directly extending their traditional single mode counter parts. Both these methods incorporate visual features and tags by generating simultaneous semantic contexts. The experimental results demonstrate an improved accuracy over other single and multi-modal methods

Abstract

Kernel methods yield state-of-the-art performance in certain applications such as image classification and object detection. However, large scale problems require machine learning techniques of at most linear complexity and these are usually limited to linear kernels. This unfortunately rules out gold-standard kernels such as the generalized RBF kernels (e.g. exponential-χ 2 ). Recently, Maji and Berg [13] and Vedaldi and Zisserman [20] proposed explicit feature maps to approximate the additive kernels (intersection, χ 2 , etc.) by linear ones, thus enabling the use of fast machine learning technique in a non-linear context. An analogous technique was proposed by Rahimi and Recht [14] for the translation invariant RBF kernels. In this paper, we complete the construction and combine the two techniques to obtain explicit feature maps for the generalized RBF kernels. Furthermore, we investigate a learning method using l 1 regularization to encourage sparsity in the final vector representation, and thus reduce its dimension. We evaluate this technique on the VOC 2007 detection challenge, showing when it can improve on fast additive kernels, and the trade-offs in complexity and accuracy