Chemoinformatics Research at the University of Sheffield: A History and Citation Analysis

This paper reviews the work of the Chemoinformatics Research Group in the Department of Information Studies at the University of Sheffield, focusing particularly on the work carried out in the period 1985-2002. Four major research areas are discussed, these involving the development of methods for: substructure searching in databases of three-dimensional structures, including both rigid and flexible molecules; the representation and searching of the Markush structures that occur in chemical patents; similarity searching in databases of both two-dimensional and three-dimensional structures; and compound selection and the design of combinatorial libraries. An analysis of citations to 321 publications from the Group shows that it attracted a total of 3725 residual citations during the period 1980-2002. These citations appeared in 411 different journals, and involved 910 different citing organizations from 54 different countries, thus demonstrating the widespread impact of the Group's work

Digital Image Access & Retrieval

The 33th Annual Clinic on Library Applications of Data Processing, held at the University of Illinois at Urbana-Champaign in March of 1996, addressed the theme of "Digital Image Access & Retrieval." The papers from this conference cover a wide range of topics concerning digital imaging technology for visual resource collections. Papers covered three general areas: (1) systems, planning, and implementation; (2) automatic and semi-automatic indexing; and (3) preservation with the bulk of the conference focusing on indexing and retrieval.published or submitted for publicatio

Indexing and Retrieval of 3D Articulated Geometry Models

In this PhD research study, we focus on building a content-based search engine for 3D articulated geometry models. 3D models are essential components in nowadays graphic applications, and are widely used in the game, animation and movies production industry. With the increasing number of these models, a search engine not only provides an entrance to explore such a huge dataset, it also facilitates sharing and reusing among different users. In general, it reduces production costs and time to develop these 3D models. Though a lot of retrieval systems have been proposed in recent years, search engines for 3D articulated geometry models are still in their infancies. Among all the works that we have surveyed, reliability and efficiency are the two main issues that hinder the popularity of such systems. In this research, we have focused our attention mainly to address these two issues. We have discovered that most existing works design features and matching algorithms in order to reflect the intrinsic properties of these 3D models. For instance, to handle 3D articulated geometry models, it is common to extract skeletons and use graph matching algorithms to compute the similarity. However, since this kind of feature representation is complex, it leads to high complexity of the matching algorithms. As an example, sub-graph isomorphism can be NP-hard for model graph matching. Our solution is based on the understanding that skeletal matching seeks correspondences between the two comparing models. If we can define descriptive features, the correspondence problem can be solved by bag-based matching where fast algorithms are available. In the first part of the research, we propose a feature extraction algorithm to extract such descriptive features. We then convert the skeletal matching problems into bag-based matching. We further define metric similarity measure so as to support fast search. We demonstrate the advantages of this idea in our experiments. The improvement on precision is 12\% better at high recall. The indexing search of 3D model is 24 times faster than the state of the art if only the first relevant result is returned. However, improving the quality of descriptive features pays the price of high dimensionality. Curse of dimensionality is a notorious problem on large multimedia databases. The computation time scales exponentially as the dimension increases, and indexing techniques may not be useful in such situation. In the second part of the research, we focus ourselves on developing an embedding retrieval framework to solve the high dimensionality problem. We first argue that our proposed matching method projects 3D models on manifolds. We then use manifold learning technique to reduce dimensionality and maximize intra-class distances. We further propose a numerical method to sub-sample and fast search databases. To preserve retrieval accuracy using fewer landmark objects, we propose an alignment method which is also beneficial to existing works for fast search. The advantages of the retrieval framework are demonstrated in our experiments that it alleviates the problem of curse of dimensionality. It also improves the efficiency (3.4 times faster) and accuracy (30\% more accurate) of our matching algorithm proposed above. In the third part of the research, we also study a closely related area, 3D motions. 3D motions are captured by sticking sensor on human beings. These captured data are real human motions that are used to animate 3D articulated geometry models. Creating realistic 3D motions is an expensive and tedious task. Although 3D motions are very different from 3D articulated geometry models, we observe that existing works also suffer from the problem of temporal structure matching. This also leads to low efficiency in the matching algorithms. We apply the same idea of bag-based matching into the work of 3D motions. From our experiments, the proposed method has a 13\% improvement on precision at high recall and is 12 times faster than existing works. As a summary, we have developed algorithms for 3D articulated geometry models and 3D motions, covering feature extraction, feature matching, indexing and fast search methods. Through various experiments, our idea of converting restricted matching to bag-based matching improves matching efficiency and reliability. These have been shown in both 3D articulated geometry models and 3D motions. We have also connected 3D matching to the area of manifold learning. The embedding retrieval framework not only improves efficiency and accuracy, but has also opened a new area of research

Advance of the Access Methods

The goal of this paper is to outline the advance of the access methods in the last ten years as well as to make review of all available in the accessible bibliography methods

NetLSD: Hearing the Shape of a Graph

Comparison among graphs is ubiquitous in graph analytics. However, it is a hard task in terms of the expressiveness of the employed similarity measure and the efficiency of its computation. Ideally, graph comparison should be invariant to the order of nodes and the sizes of compared graphs, adaptive to the scale of graph patterns, and scalable. Unfortunately, these properties have not been addressed together. Graph comparisons still rely on direct approaches, graph kernels, or representation-based methods, which are all inefficient and impractical for large graph collections. In this paper, we propose the Network Laplacian Spectral Descriptor (NetLSD): the first, to our knowledge, permutation- and size-invariant, scale-adaptive, and efficiently computable graph representation method that allows for straightforward comparisons of large graphs. NetLSD extracts a compact signature that inherits the formal properties of the Laplacian spectrum, specifically its heat or wave kernel; thus, it hears the shape of a graph. Our evaluation on a variety of real-world graphs demonstrates that it outperforms previous works in both expressiveness and efficiency.Comment: KDD '18: The 24th ACM SIGKDD International Conference on Knowledge Discovery & Data Mining, August 19--23, 2018, London, United Kingdo