531 research outputs found
Maximum common subgraph isomorphism algorithms for the matching of chemical structures
The maximum common subgraph (MCS) problem has become increasingly important in those aspects of chemoinformatics that involve the matching of 2D or 3D chemical structures. This paper provides a classification and a review of the many MCS algorithms, both exact and approximate, that have been described in the literature, and makes recommendations regarding their applicability to typical chemoinformatics tasks
Shared Memory Parallel Subgraph Enumeration
The subgraph enumeration problem asks us to find all subgraphs of a target
graph that are isomorphic to a given pattern graph. Determining whether even
one such isomorphic subgraph exists is NP-complete---and therefore finding all
such subgraphs (if they exist) is a time-consuming task. Subgraph enumeration
has applications in many fields, including biochemistry and social networks,
and interestingly the fastest algorithms for solving the problem for
biochemical inputs are sequential. Since they depend on depth-first tree
traversal, an efficient parallelization is far from trivial. Nevertheless,
since important applications produce data sets with increasing difficulty,
parallelism seems beneficial.
We thus present here a shared-memory parallelization of the state-of-the-art
subgraph enumeration algorithms RI and RI-DS (a variant of RI for dense graphs)
by Bonnici et al. [BMC Bioinformatics, 2013]. Our strategy uses work stealing
and our implementation demonstrates a significant speedup on real-world
biochemical data---despite a highly irregular data access pattern. We also
improve RI-DS by pruning the search space better; this further improves the
empirical running times compared to the already highly tuned RI-DS.Comment: 18 pages, 12 figures, To appear at the 7th IEEE Workshop on Parallel
/ Distributed Computing and Optimization (PDCO 2017
Efficient mining of discriminative molecular fragments
Frequent pattern discovery in structured data is receiving
an increasing attention in many application areas of sciences. However, the computational complexity and the large amount of data to be explored often make the sequential algorithms unsuitable. In this context high performance distributed computing becomes a very interesting and promising approach. In this paper we present a parallel formulation of the frequent subgraph mining problem to discover interesting patterns in molecular compounds. The application is characterized by a highly irregular tree-structured computation. No estimation is available for task workloads, which show a power-law distribution in a wide range. The proposed approach allows dynamic resource aggregation and provides fault and latency tolerance. These features make the distributed application suitable for multi-domain heterogeneous environments, such as computational Grids. The distributed application has been evaluated on the well known National Cancer Institute’s HIV-screening dataset
Dynamic load balancing for the distributed mining of molecular structures
In molecular biology, it is often desirable to find common properties in large numbers of drug candidates. One family of
methods stems from the data mining community, where algorithms to find frequent graphs have received increasing attention over the
past years. However, the computational complexity of the underlying problem and the large amount of data to be explored essentially
render sequential algorithms useless. In this paper, we present a distributed approach to the frequent subgraph mining problem to
discover interesting patterns in molecular compounds. This problem is characterized by a highly irregular search tree, whereby no
reliable workload prediction is available. We describe the three main aspects of the proposed distributed algorithm, namely, a dynamic
partitioning of the search space, a distribution process based on a peer-to-peer communication framework, and a novel receiverinitiated
load balancing algorithm. The effectiveness of the distributed method has been evaluated on the well-known National Cancer
Institute’s HIV-screening data set, where we were able to show close-to linear speedup in a network of workstations. The proposed
approach also allows for dynamic resource aggregation in a non dedicated computational environment. These features make it suitable
for large-scale, multi-domain, heterogeneous environments, such as computational grids
Maximum Common Subgraph Isomorphism Algorithms
Maximum common subgraph (MCS) isomorphism algorithms play an important role in chemoinformatics by providing an effective mechanism for the alignment of pairs of chemical structures. This article discusses the various types of MCS that can be identified when two graphs are compared and reviews some of the algorithms that are available for this purpose, focusing on those that are, or may be, applicable to the matching of chemical graphs
Detecting Small Query Graphs in A Large Graph via Neural Subgraph Search
Recent advances have shown the success of using reinforcement learning and
search to solve NP-hard graph-related tasks, such as Traveling Salesman
Optimization, Graph Edit Distance computation, etc. However, it remains unclear
how one can efficiently and accurately detect the occurrences of a small query
graph in a large target graph, which is a core operation in graph database
search, biomedical analysis, social group finding, etc. This task is called
Subgraph Matching which essentially performs subgraph isomorphism check between
a query graph and a large target graph. One promising approach to this
classical problem is the "learning-to-search" paradigm, where a reinforcement
learning (RL) agent is designed with a learned policy to guide a search
algorithm to quickly find the solution without any solved instances for
supervision. However, for the specific task of Subgraph Matching, though the
query graph is usually small given by the user as input, the target graph is
often orders-of-magnitude larger. It poses challenges to the neural network
design and can lead to solution and reward sparsity. In this paper, we propose
NSUBS with two innovations to tackle the challenges: (1) A novel
encoder-decoder neural network architecture to dynamically compute the matching
information between the query and the target graphs at each search state; (2) A
novel look-ahead loss function for training the policy network. Experiments on
six large real-world target graphs show that NSUBS can significantly improve
the subgraph matching performance
An Approximate Maximum Common Subgraph Algorithm for Large Digital Circuits
This paper presents an approximate Maximum Common Subgraph (MCS) algorithm, specifically for directed, cyclic graphs representing digital circuits. \ud
Because of the application domain, the graphs have nice properties: they are very sparse; have many different labels; and most vertices have only one predecessor. The algorithm iterates over all vertices once and uses heuristics to find the MCS. It is linear in computational complexity with respect to the size of the graph. Experiments show that very large common subgraphs were found in graphs of up to 200,000 vertices within a few minutes, when a quarter or less of the graphs differ. The variation in run-time and quality of the result is low
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