Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases

This paper reports an evaluation of both graph-based and fingerprint-based measures of structural similarity, when used for virtual screening of sets of 2D molecules drawn from the MDDR and ID Alert databases. The graph-based measures employ a new maximum common edge subgraph isomorphism algorithm, called RASCAL, with several similarity coefficients described previously for quantifying the similarity between pairs of graphs. The effectiveness of these graph-based searches is compared with that resulting from similarity searches using BCI, Daylight and Unity 2D fingerprints. Our results suggest that graph-based approaches provide an effective complement to existing fingerprint-based approaches to virtual screening

Median evidential c-means algorithm and its application to community detection

Median clustering is of great value for partitioning relational data. In this paper, a new prototype-based clustering method, called Median Evidential C-Means (MECM), which is an extension of median c-means and median fuzzy c-means on the theoretical framework of belief functions is proposed. The median variant relaxes the restriction of a metric space embedding for the objects but constrains the prototypes to be in the original data set. Due to these properties, MECM could be applied to graph clustering problems. A community detection scheme for social networks based on MECM is investigated and the obtained credal partitions of graphs, which are more refined than crisp and fuzzy ones, enable us to have a better understanding of the graph structures. An initial prototype-selection scheme based on evidential semi-centrality is presented to avoid local premature convergence and an evidential modularity function is defined to choose the optimal number of communities. Finally, experiments in synthetic and real data sets illustrate the performance of MECM and show its difference to other methods

A Network Topology Approach to Bot Classification

Automated social agents, or bots, are increasingly becoming a problem on social media platforms. There is a growing body of literature and multiple tools to aid in the detection of such agents on online social networking platforms. We propose that the social network topology of a user would be sufficient to determine whether the user is a automated agent or a human. To test this, we use a publicly available dataset containing users on Twitter labelled as either automated social agent or human. Using an unsupervised machine learning approach, we obtain a detection accuracy rate of 70%

Fast Shortest Path Distance Estimation in Large Networks

We study the problem of preprocessing a large graph so that point-to-point shortest-path queries can be answered very fast. Computing shortest paths is a well studied problem, but exact algorithms do not scale to huge graphs encountered on the web, social networks, and other applications. In this paper we focus on approximate methods for distance estimation, in particular using landmark-based distance indexing. This approach involves selecting a subset of nodes as landmarks and computing (offline) the distances from each node in the graph to those landmarks. At runtime, when the distance between a pair of nodes is needed, we can estimate it quickly by combining the precomputed distances of the two nodes to the landmarks. We prove that selecting the optimal set of landmarks is an NP-hard problem, and thus heuristic solutions need to be employed. Given a budget of memory for the index, which translates directly into a budget of landmarks, different landmark selection strategies can yield dramatically different results in terms of accuracy. A number of simple methods that scale well to large graphs are therefore developed and experimentally compared. The simplest methods choose central nodes of the graph, while the more elaborate ones select central nodes that are also far away from one another. The efficiency of the suggested techniques is tested experimentally using five different real world graphs with millions of edges; for a given accuracy, they require as much as 250 times less space than the current approach in the literature which considers selecting landmarks at random. Finally, we study applications of our method in two problems arising naturally in large-scale networks, namely, social search and community detection.Yahoo! Research (internship

Graph-based Features for Automatic Online Abuse Detection

While online communities have become increasingly important over the years, the moderation of user-generated content is still performed mostly manually. Automating this task is an important step in reducing the financial cost associated with moderation, but the majority of automated approaches strictly based on message content are highly vulnerable to intentional obfuscation. In this paper, we discuss methods for extracting conversational networks based on raw multi-participant chat logs, and we study the contribution of graph features to a classification system that aims to determine if a given message is abusive. The conversational graph-based system yields unexpectedly high performance , with results comparable to those previously obtained with a content-based approach