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3-D shape is important to chemistry, but how important? Machine learning works best when the inputs are simple and match the problem well. Chemistry datasets tend to be very small compared to those generally used in machine learning so we…

Machine Learning · Computer Science 2023-04-18 Ella Gale

Persistent homology (PH) is a relatively new field in applied mathematics that studies the components and shapes of discrete data. In this work, we demonstrate that PH can be used as a universal framework to identify phases in spin models,…

Statistical Mechanics · Physics 2020-12-11 Bart Olsthoorn , Johan Hellsvik , Alexander V. Balatsky

Proposing scoring functions to effectively understand, analyze and learn various properties of high dimensional hidden representations of large-scale transformer models like BERT can be a challenging task. In this work, we explore a new…

Machine Learning · Computer Science 2022-11-01 Jatin Chauhan , Manohar Kaul

Persistence diagrams, the most common descriptors of Topological Data Analysis, encode topological properties of data and have already proved pivotal in many different applications of data science. However, since the (metric) space of…

Machine Learning · Statistics 2020-03-10 Mathieu Carrière , Frédéric Chazal , Yuichi Ike , Théo Lacombe , Martin Royer , Yuhei Umeda

Modern deep neural networks have achieved great successes in medical image analysis. However, the features captured by convolutional neural networks (CNNs) or Transformers tend to be optimized for pixel intensities and neglect key…

Computer Vision and Pattern Recognition · Computer Science 2023-11-30 Yaopeng Peng , Hongxiao Wang , Milan Sonka , Danny Z. Chen

GraphRT is a graph based deep learning model that predicts the retention time (RT) of peptides in liquid chromatography tandem mass spectrometry (LC MSMS) experiments. Each amino acid is represented as a graph, capturing its atomic and…

Biomolecules · Quantitative Biology 2024-02-06 Mark Drvodelic , Mingming Gong , Andrew I. Webb

To analyze the topological properties of the given discrete data, one needs to consider a continuous transform called filtration. Persistent homology serves as a tool to track changes of homology in the filtration. The outcome of the…

Optimization and Control · Mathematics 2024-10-08 Keunsu Kim , Jae-Hun Jung

Persistent homology is a natural tool for probing the topological characteristics of weighted graphs, essentially focusing on their $0$-dimensional homology. While this area has been substantially studied, we present a new approach to…

Algebraic Topology · Mathematics 2023-10-03 Omer Bobrowski , Primoz Skraba

We redevelop persistent homology (topological persistence) from a categorical point of view. The main objects of study are diagrams, indexed by the poset of real numbers, in some target category. The set of such diagrams has an interleaving…

Algebraic Topology · Mathematics 2014-05-13 Peter Bubenik , Jonathan A. Scott

Let $K$ be a finite simplicial, cubical, delta or CW complex. The persistence map $\mathrm{PH}$ takes a filter $f:K \rightarrow \mathbb{R}$ as input and returns the barcodes $\mathrm{PH}(f)$ of the associated sublevel set persistent…

Computational Geometry · Computer Science 2021-10-29 Jacob Leygonie , Gregory Henselman-Petrusek

Graph reordering is a powerful technique to increase the locality of the representations of graphs, which can be helpful in several applications. We study how the technique can be used to improve compression of graphs and inverted indexes.…

Data Structures and Algorithms · Computer Science 2017-09-04 Laxman Dhulipala , Igor Kabiljo , Brian Karrer , Giuseppe Ottaviano , Sergey Pupyrev , Alon Shalita

Persistent homology (PH) is a powerful mathematical method to automatically extract relevant insights from images, such as those obtained by high-resolution imaging devices like electron microscopes or new-generation telescopes. However,…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-04-15 Riccardo Ceccaroni , Lorenzo Di Rocco , Umberto Ferraro Petrillo , Pierpaolo Brutti

Graph reconstruction can efficiently detect the underlying topology of massive networks such as the Internet. Given a query oracle and a set of nodes, the goal is to obtain the edge set by performing as few queries as possible. An algorithm…

Data Structures and Algorithms · Computer Science 2024-07-29 Clara Stegehuis , Lotte Weedage

We propose a general technique for extracting a larger set of stable information from persistent homology computations than is currently done. The persistent homology algorithm is usually viewed as a procedure which starts with a filtered…

Computational Geometry · Computer Science 2021-01-29 Paul Bendich , Peter Bubenik , Alexander Wagner

Tumor segmentation in whole-slide images of histology slides is an important step towards computer-assisted diagnosis. In this work, we propose a tumor segmentation framework based on the novel concept of persistent homology profiles…

Computer Vision and Pattern Recognition · Computer Science 2018-05-11 Talha Qaiser , Yee-Wah Tsang , Daiki Taniyama , Naoya Sakamoto , Kazuaki Nakane , David Epstein , Nasir Rajpoot

A multicomplex structure is defined from an ordered lattice of multigraphs. This structure will help us to observe the features of Persistent Homology in this context, its interaction with the ordering and the repercussions of the process…

Algebraic Topology · Mathematics 2025-02-05 Joaquin Diaz Boils

Representational limits of message-passing graph neural networks (MP-GNNs), e.g., in terms of the Weisfeiler-Leman (WL) test for isomorphism, are well understood. Augmenting these graph models with topological features via persistent…

Machine Learning · Computer Science 2023-11-13 Johanna Immonen , Amauri H. Souza , Vikas Garg

A novel approach is put forth that utilizes data similarity, quantified on a graph, to improve upon the reconstruction performance of principal component analysis. The tasks of data dimensionality reduction and reconstruction are formulated…

Machine Learning · Statistics 2018-09-26 Ioannis D. Schizas

Persistent homology, a central tool of topological data analysis, provides invariants of data called barcodes (also known as persistence diagrams). A barcode is simply a multiset of real intervals. Recent work of Edelsbrunner, Jablonski,…

Algebraic Topology · Mathematics 2020-10-12 Ulrich Bauer , Michael Lesnick

Persistent homology typically studies the evolution of homology groups $H_p(X)$ (with coefficients in a field) along a filtration of topological spaces. $A_\infty$-persistence extends this theory by analysing the evolution of subspaces such…

Algebraic Topology · Mathematics 2020-08-13 Francisco Belchí