55,492 research outputs found
TopologyNet: Topology based deep convolutional neural networks for biomolecular property predictions
Although deep learning approaches have had tremendous success in image, video
and audio processing, computer vision, and speech recognition, their
applications to three-dimensional (3D) biomolecular structural data sets have
been hindered by the entangled geometric complexity and biological complexity.
We introduce topology, i.e., element specific persistent homology (ESPH), to
untangle geometric complexity and biological complexity. ESPH represents 3D
complex geometry by one-dimensional (1D) topological invariants and retains
crucial biological information via a multichannel image representation. It is
able to reveal hidden structure-function relationships in biomolecules. We
further integrate ESPH and convolutional neural networks to construct a
multichannel topological neural network (TopologyNet) for the predictions of
protein-ligand binding affinities and protein stability changes upon mutation.
To overcome the limitations to deep learning arising from small and noisy
training sets, we present a multitask topological convolutional neural network
(MT-TCNN). We demonstrate that the present TopologyNet architectures outperform
other state-of-the-art methods in the predictions of protein-ligand binding
affinities, globular protein mutation impacts, and membrane protein mutation
impacts.Comment: 20 pages, 8 figures, 5 table
Machine Learning for Fluid Mechanics
The field of fluid mechanics is rapidly advancing, driven by unprecedented
volumes of data from field measurements, experiments and large-scale
simulations at multiple spatiotemporal scales. Machine learning offers a wealth
of techniques to extract information from data that could be translated into
knowledge about the underlying fluid mechanics. Moreover, machine learning
algorithms can augment domain knowledge and automate tasks related to flow
control and optimization. This article presents an overview of past history,
current developments, and emerging opportunities of machine learning for fluid
mechanics. It outlines fundamental machine learning methodologies and discusses
their uses for understanding, modeling, optimizing, and controlling fluid
flows. The strengths and limitations of these methods are addressed from the
perspective of scientific inquiry that considers data as an inherent part of
modeling, experimentation, and simulation. Machine learning provides a powerful
information processing framework that can enrich, and possibly even transform,
current lines of fluid mechanics research and industrial applications.Comment: To appear in the Annual Reviews of Fluid Mechanics, 202
Geometric deep learning: going beyond Euclidean data
Many scientific fields study data with an underlying structure that is a
non-Euclidean space. Some examples include social networks in computational
social sciences, sensor networks in communications, functional networks in
brain imaging, regulatory networks in genetics, and meshed surfaces in computer
graphics. In many applications, such geometric data are large and complex (in
the case of social networks, on the scale of billions), and are natural targets
for machine learning techniques. In particular, we would like to use deep
neural networks, which have recently proven to be powerful tools for a broad
range of problems from computer vision, natural language processing, and audio
analysis. However, these tools have been most successful on data with an
underlying Euclidean or grid-like structure, and in cases where the invariances
of these structures are built into networks used to model them. Geometric deep
learning is an umbrella term for emerging techniques attempting to generalize
(structured) deep neural models to non-Euclidean domains such as graphs and
manifolds. The purpose of this paper is to overview different examples of
geometric deep learning problems and present available solutions, key
difficulties, applications, and future research directions in this nascent
field
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