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

Scalable Kernelization for Maximum Independent Sets

The most efficient algorithms for finding maximum independent sets in both theory and practice use reduction rules to obtain a much smaller problem instance called a kernel. The kernel can then be solved quickly using exact or heuristic algorithms---or by repeatedly kernelizing recursively in the branch-and-reduce paradigm. It is of critical importance for these algorithms that kernelization is fast and returns a small kernel. Current algorithms are either slow but produce a small kernel, or fast and give a large kernel. We attempt to accomplish both of these goals simultaneously, by giving an efficient parallel kernelization algorithm based on graph partitioning and parallel bipartite maximum matching. We combine our parallelization techniques with two techniques to accelerate kernelization further: dependency checking that prunes reductions that cannot be applied, and reduction tracking that allows us to stop kernelization when reductions become less fruitful. Our algorithm produces kernels that are orders of magnitude smaller than the fastest kernelization methods, while having a similar execution time. Furthermore, our algorithm is able to compute kernels with size comparable to the smallest known kernels, but up to two orders of magnitude faster than previously possible. Finally, we show that our kernelization algorithm can be used to accelerate existing state-of-the-art heuristic algorithms, allowing us to find larger independent sets faster on large real-world networks and synthetic instances.Comment: Extended versio

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