7,901 research outputs found
COEL: A Web-based Chemistry Simulation Framework
The chemical reaction network (CRN) is a widely used formalism to describe
macroscopic behavior of chemical systems. Available tools for CRN modelling and
simulation require local access, installation, and often involve local file
storage, which is susceptible to loss, lacks searchable structure, and does not
support concurrency. Furthermore, simulations are often single-threaded, and
user interfaces are non-trivial to use. Therefore there are significant hurdles
to conducting efficient and collaborative chemical research. In this paper, we
introduce a new enterprise chemistry simulation framework, COEL, which
addresses these issues. COEL is the first web-based framework of its kind. A
visually pleasing and intuitive user interface, simulations that run on a large
computational grid, reliable database storage, and transactional services make
COEL ideal for collaborative research and education. COEL's most prominent
features include ODE-based simulations of chemical reaction networks and
multicompartment reaction networks, with rich options for user interactions
with those networks. COEL provides DNA-strand displacement transformations and
visualization (and is to our knowledge the first CRN framework to do so), GA
optimization of rate constants, expression validation, an application-wide
plotting engine, and SBML/Octave/Matlab export. We also present an overview of
the underlying software and technologies employed and describe the main
architectural decisions driving our development. COEL is available at
http://coel-sim.org for selected research teams only. We plan to provide a part
of COEL's functionality to the general public in the near future.Comment: 23 pages, 12 figures, 1 tabl
Social Fingerprinting: detection of spambot groups through DNA-inspired behavioral modeling
Spambot detection in online social networks is a long-lasting challenge
involving the study and design of detection techniques capable of efficiently
identifying ever-evolving spammers. Recently, a new wave of social spambots has
emerged, with advanced human-like characteristics that allow them to go
undetected even by current state-of-the-art algorithms. In this paper, we show
that efficient spambots detection can be achieved via an in-depth analysis of
their collective behaviors exploiting the digital DNA technique for modeling
the behaviors of social network users. Inspired by its biological counterpart,
in the digital DNA representation the behavioral lifetime of a digital account
is encoded in a sequence of characters. Then, we define a similarity measure
for such digital DNA sequences. We build upon digital DNA and the similarity
between groups of users to characterize both genuine accounts and spambots.
Leveraging such characterization, we design the Social Fingerprinting
technique, which is able to discriminate among spambots and genuine accounts in
both a supervised and an unsupervised fashion. We finally evaluate the
effectiveness of Social Fingerprinting and we compare it with three
state-of-the-art detection algorithms. Among the peculiarities of our approach
is the possibility to apply off-the-shelf DNA analysis techniques to study
online users behaviors and to efficiently rely on a limited number of
lightweight account characteristics
Annotations for Rule-Based Models
The chapter reviews the syntax to store machine-readable annotations and
describes the mapping between rule-based modelling entities (e.g., agents and
rules) and these annotations. In particular, we review an annotation framework
and the associated guidelines for annotating rule-based models of molecular
interactions, encoded in the commonly used Kappa and BioNetGen languages, and
present prototypes that can be used to extract and query the annotations. An
ontology is used to annotate models and facilitate their description
Evolving Gene Regulatory Networks with Mobile DNA Mechanisms
This paper uses a recently presented abstract, tuneable Boolean regulatory
network model extended to consider aspects of mobile DNA, such as transposons.
The significant role of mobile DNA in the evolution of natural systems is
becoming increasingly clear. This paper shows how dynamically controlling
network node connectivity and function via transposon-inspired mechanisms can
be selected for in computational intelligence tasks to give improved
performance. The designs of dynamical networks intended for implementation
within the slime mould Physarum polycephalum and for the distributed control of
a smart surface are considered.Comment: 7 pages, 8 figures. arXiv admin note: substantial text overlap with
arXiv:1303.722
COEL: A Cloud-Based Reaction Network Simulator
Chemical Reaction Networks (CRNs) are a formalism to describe the macroscopic behavior of chemical systems. We introduce COEL, a web- and cloud-based CRN simulation framework, which does not require a local installation, runs simulations on a large computational grid, provides reliable database storage, and offers a visually pleasing and intuitive user interface. We present an overview of the underlying software, the technologies, and the main architectural approaches employed. Some of COEL’s key features include ODE-based simulations of CRNs and multicompartment reaction networks with rich interaction options, a built-in plotting engine, automatic DNA-strand displacement transformation and visualization, SBML/Octave/Matlab export, and a built-in genetic-algorithm- based optimization toolbox for rate constants. COEL is an open-source project hosted on GitHub (doi:10.5281/zenodo.46544), which allows interested research groups to deploy it on their own sever. Regular users can simply use the web instance at no cost at coel-sim.org. The framework is ideally suited for a collaborative use in both research and education
Machine learning-guided directed evolution for protein engineering
Machine learning (ML)-guided directed evolution is a new paradigm for
biological design that enables optimization of complex functions. ML methods
use data to predict how sequence maps to function without requiring a detailed
model of the underlying physics or biological pathways. To demonstrate
ML-guided directed evolution, we introduce the steps required to build ML
sequence-function models and use them to guide engineering, making
recommendations at each stage. This review covers basic concepts relevant to
using ML for protein engineering as well as the current literature and
applications of this new engineering paradigm. ML methods accelerate directed
evolution by learning from information contained in all measured variants and
using that information to select sequences that are likely to be improved. We
then provide two case studies that demonstrate the ML-guided directed evolution
process. We also look to future opportunities where ML will enable discovery of
new protein functions and uncover the relationship between protein sequence and
function.Comment: Made significant revisions to focus on aspects most relevant to
applying machine learning to speed up directed evolutio
Data-driven modelling of biological multi-scale processes
Biological processes involve a variety of spatial and temporal scales. A
holistic understanding of many biological processes therefore requires
multi-scale models which capture the relevant properties on all these scales.
In this manuscript we review mathematical modelling approaches used to describe
the individual spatial scales and how they are integrated into holistic models.
We discuss the relation between spatial and temporal scales and the implication
of that on multi-scale modelling. Based upon this overview over
state-of-the-art modelling approaches, we formulate key challenges in
mathematical and computational modelling of biological multi-scale and
multi-physics processes. In particular, we considered the availability of
analysis tools for multi-scale models and model-based multi-scale data
integration. We provide a compact review of methods for model-based data
integration and model-based hypothesis testing. Furthermore, novel approaches
and recent trends are discussed, including computation time reduction using
reduced order and surrogate models, which contribute to the solution of
inference problems. We conclude the manuscript by providing a few ideas for the
development of tailored multi-scale inference methods.Comment: This manuscript will appear in the Journal of Coupled Systems and
Multiscale Dynamics (American Scientific Publishers
- …