9,773 research outputs found
Inductive queries for a drug designing robot scientist
It is increasingly clear that machine learning algorithms need to be integrated in an iterative scientific discovery loop, in which data is queried repeatedly by means of inductive queries and where the computer provides guidance to the experiments that are being performed. In this chapter, we summarise several key challenges in achieving this integration of machine learning and data mining algorithms in methods for the discovery of Quantitative Structure Activity Relationships (QSARs). We introduce the concept of a robot scientist, in which all steps of the discovery process are automated; we discuss the representation of molecular data such that knowledge discovery tools can analyse it, and we discuss the adaptation of machine learning and data mining algorithms to guide QSAR experiments
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
Large Graph Analysis in the GMine System
Current applications have produced graphs on the order of hundreds of
thousands of nodes and millions of edges. To take advantage of such graphs, one
must be able to find patterns, outliers and communities. These tasks are better
performed in an interactive environment, where human expertise can guide the
process. For large graphs, though, there are some challenges: the excessive
processing requirements are prohibitive, and drawing hundred-thousand nodes
results in cluttered images hard to comprehend. To cope with these problems, we
propose an innovative framework suited for any kind of tree-like graph visual
design. GMine integrates (a) a representation for graphs organized as
hierarchies of partitions - the concepts of SuperGraph and Graph-Tree; and (b)
a graph summarization methodology - CEPS. Our graph representation deals with
the problem of tracing the connection aspects of a graph hierarchy with sub
linear complexity, allowing one to grasp the neighborhood of a single node or
of a group of nodes in a single click. As a proof of concept, the visual
environment of GMine is instantiated as a system in which large graphs can be
investigated globally and locally
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