4,254 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
Transforming Graph Representations for Statistical Relational Learning
Relational data representations have become an increasingly important topic
due to the recent proliferation of network datasets (e.g., social, biological,
information networks) and a corresponding increase in the application of
statistical relational learning (SRL) algorithms to these domains. In this
article, we examine a range of representation issues for graph-based relational
data. Since the choice of relational data representation for the nodes, links,
and features can dramatically affect the capabilities of SRL algorithms, we
survey approaches and opportunities for relational representation
transformation designed to improve the performance of these algorithms. This
leads us to introduce an intuitive taxonomy for data representation
transformations in relational domains that incorporates link transformation and
node transformation as symmetric representation tasks. In particular, the
transformation tasks for both nodes and links include (i) predicting their
existence, (ii) predicting their label or type, (iii) estimating their weight
or importance, and (iv) systematically constructing their relevant features. We
motivate our taxonomy through detailed examples and use it to survey and
compare competing approaches for each of these tasks. We also discuss general
conditions for transforming links, nodes, and features. Finally, we highlight
challenges that remain to be addressed
apk2vec: Semi-supervised multi-view representation learning for profiling Android applications
Building behavior profiles of Android applications (apps) with holistic, rich
and multi-view information (e.g., incorporating several semantic views of an
app such as API sequences, system calls, etc.) would help catering downstream
analytics tasks such as app categorization, recommendation and malware analysis
significantly better. Towards this goal, we design a semi-supervised
Representation Learning (RL) framework named apk2vec to automatically generate
a compact representation (aka profile/embedding) for a given app. More
specifically, apk2vec has the three following unique characteristics which make
it an excellent choice for largescale app profiling: (1) it encompasses
information from multiple semantic views such as API sequences, permissions,
etc., (2) being a semi-supervised embedding technique, it can make use of
labels associated with apps (e.g., malware family or app category labels) to
build high quality app profiles, and (3) it combines RL and feature hashing
which allows it to efficiently build profiles of apps that stream over time
(i.e., online learning). The resulting semi-supervised multi-view hash
embeddings of apps could then be used for a wide variety of downstream tasks
such as the ones mentioned above. Our extensive evaluations with more than
42,000 apps demonstrate that apk2vec's app profiles could significantly
outperform state-of-the-art techniques in four app analytics tasks namely,
malware detection, familial clustering, app clone detection and app
recommendation.Comment: International Conference on Data Mining, 201
Principal Patterns on Graphs: Discovering Coherent Structures in Datasets
Graphs are now ubiquitous in almost every field of research. Recently, new
research areas devoted to the analysis of graphs and data associated to their
vertices have emerged. Focusing on dynamical processes, we propose a fast,
robust and scalable framework for retrieving and analyzing recurring patterns
of activity on graphs. Our method relies on a novel type of multilayer graph
that encodes the spreading or propagation of events between successive time
steps. We demonstrate the versatility of our method by applying it on three
different real-world examples. Firstly, we study how rumor spreads on a social
network. Secondly, we reveal congestion patterns of pedestrians in a train
station. Finally, we show how patterns of audio playlists can be used in a
recommender system. In each example, relevant information previously hidden in
the data is extracted in a very efficient manner, emphasizing the scalability
of our method. With a parallel implementation scaling linearly with the size of
the dataset, our framework easily handles millions of nodes on a single
commodity server
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