2,542 research outputs found
Interpretable statistics for complex modelling: quantile and topological learning
As the complexity of our data increased exponentially in the last decades, so has our
need for interpretable features. This thesis revolves around two paradigms to approach
this quest for insights.
In the first part we focus on parametric models, where the problem of interpretability
can be seen as a “parametrization selection”. We introduce a quantile-centric
parametrization and we show the advantages of our proposal in the context of regression,
where it allows to bridge the gap between classical generalized linear (mixed)
models and increasingly popular quantile methods.
The second part of the thesis, concerned with topological learning, tackles the
problem from a non-parametric perspective. As topology can be thought of as a way
of characterizing data in terms of their connectivity structure, it allows to represent
complex and possibly high dimensional through few features, such as the number of
connected components, loops and voids. We illustrate how the emerging branch of
statistics devoted to recovering topological structures in the data, Topological Data
Analysis, can be exploited both for exploratory and inferential purposes with a special
emphasis on kernels that preserve the topological information in the data.
Finally, we show with an application how these two approaches can borrow strength
from one another in the identification and description of brain activity through fMRI
data from the ABIDE project
Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screening
This work introduces a number of algebraic topology approaches, such as
multicomponent persistent homology, multi-level persistent homology and
electrostatic persistence for the representation, characterization, and
description of small molecules and biomolecular complexes. Multicomponent
persistent homology retains critical chemical and biological information during
the topological simplification of biomolecular geometric complexity.
Multi-level persistent homology enables a tailored topological description of
inter- and/or intra-molecular interactions of interest. Electrostatic
persistence incorporates partial charge information into topological
invariants. These topological methods are paired with Wasserstein distance to
characterize similarities between molecules and are further integrated with a
variety of machine learning algorithms, including k-nearest neighbors, ensemble
of trees, and deep convolutional neural networks, to manifest their descriptive
and predictive powers for chemical and biological problems. Extensive numerical
experiments involving more than 4,000 protein-ligand complexes from the PDBBind
database and near 100,000 ligands and decoys in the DUD database are performed
to test respectively the scoring power and the virtual screening power of the
proposed topological approaches. It is demonstrated that the present approaches
outperform the modern machine learning based methods in protein-ligand binding
affinity predictions and ligand-decoy discrimination
On the stability of persistent entropy and new summary functions for Topological Data Analysis
Persistent entropy of persistence barcodes, which is based on the Shannon entropy, has
been recently defined and successfully applied to different scenarios: characterization of the
idiotypic immune network, detection of the transition between the preictal and ictal states in
EEG signals, or the classification problem of real long-length noisy signals of DC electrical
motors, to name a few. In this paper, we study properties of persistent entropy and prove its
stability under small perturbations in the given input data. From this concept, we define three
summary functions and show how to use them to detect patterns and topological features
Mathematics in Medical Diagnostics - 2022 Proceedings of the 4th International Conference on Trauma Surgery Technology
The 4th event of the Giessen International Conference Series on Trauma Surgery Technology took place on April, the 23rd 2022 in Warsaw, Poland. It aims to bring together practical application research, with a focus on medical imaging, and the TDA experts from Warsaw. This publication contains details of our presentations and discussions
Topological Learning for Brain Networks
This paper proposes a novel topological learning framework that can integrate
networks of different sizes and topology through persistent homology. This is
possible through the introduction of a new topological loss function that
enables such challenging task. The use of the proposed loss function bypasses
the intrinsic computational bottleneck associated with matching networks. We
validate the method in extensive statistical simulations with ground truth to
assess the effectiveness of the topological loss in discriminating networks
with different topology. The method is further applied to a twin brain imaging
study in determining if the brain network is genetically heritable. The
challenge is in overlaying the topologically different functional brain
networks obtained from the resting-state functional MRI (fMRI) onto the
template structural brain network obtained through the diffusion MRI (dMRI)
A topological approach for protein classification
Protein function and dynamics are closely related to its sequence and
structure. However prediction of protein function and dynamics from its
sequence and structure is still a fundamental challenge in molecular biology.
Protein classification, which is typically done through measuring the
similarity be- tween proteins based on protein sequence or physical
information, serves as a crucial step toward the understanding of protein
function and dynamics. Persistent homology is a new branch of algebraic
topology that has found its success in the topological data analysis in a
variety of disciplines, including molecular biology. The present work explores
the potential of using persistent homology as an indepen- dent tool for protein
classification. To this end, we propose a molecular topological fingerprint
based support vector machine (MTF-SVM) classifier. Specifically, we construct
machine learning feature vectors solely from protein topological fingerprints,
which are topological invariants generated during the filtration process. To
validate the present MTF-SVM approach, we consider four types of problems.
First, we study protein-drug binding by using the M2 channel protein of
influenza A virus. We achieve 96% accuracy in discriminating drug bound and
unbound M2 channels. Additionally, we examine the use of MTF-SVM for the
classification of hemoglobin molecules in their relaxed and taut forms and
obtain about 80% accuracy. The identification of all alpha, all beta, and
alpha-beta protein domains is carried out in our next study using 900 proteins.
We have found a 85% success in this identifica- tion. Finally, we apply the
present technique to 55 classification tasks of protein superfamilies over 1357
samples. An average accuracy of 82% is attained. The present study establishes
computational topology as an independent and effective alternative for protein
classification
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