In medical image analysis, feature engineering plays an important role in the design and performance of machine learning models. Persistent homology (PH), from the field of topological data analysis (TDA), demonstrates robustness and stability to data perturbations and addresses the limitation from traditional feature extraction approaches where a small change in input results in a large change in feature representation. Using PH, we store persistent topological and geometrical features in the form of the persistence barcode whereby large bars represent global topological features and small bars encapsulate geometrical information of the data. When multiple barcodes are computed from 2D or 3D medical images, two approaches can be used to construct the final topological feature vector in each dimension: aggregating persistence barcodes followed by featurization or concatenating topological feature vectors derived from each barcode. In this study, we conduct a comprehensive analysis across diverse medical imaging datasets to compare the effects of the two aforementioned approaches on the performance of classification models. The results of this analysis indicate that feature concatenation preserves detailed topological information from individual barcodes, yields better classification performance and is therefore a preferred approach when conducting similar experiments.
Understanding how protein mutations affect protein-nucleic acid binding is critical for unraveling disease mechanisms and advancing therapies. Current experimental approaches are laborious, and computational methods remain limited in accuracy. To address this challenge, we propose a novel topological machine learning model (TopoML) combining persistent Laplacian (from topological data analysis) with multi-perspective features: physicochemical properties, topological structures, and protein Transformer-derived sequence embeddings. This integrative framework captures robust representations of protein-nucleic acid binding interactions. To validate the proposed method, we employ two datasets, a protein-DNA dataset with 596 single-point amino acid mutations, and a protein-RNA dataset with 710 single-point amino acid mutations. We show that the proposed TopoML model outperforms state-of-the-art methods in predicting mutation-induced binding affinity changes for protein-DNA and protein-RNA complexes.
Multiplexed imaging allows multiple cell types to be simultaneously visualised in a single tissue sample, generating unprecedented amounts of spatially-resolved, biological data. In topological data analysis, persistent homology provides multiscale descriptors of ``shape" suitable for the analysis of such spatial data. Here we propose a novel visualisation of persistence homology (PH) and fine-tune vectorisations thereof (exploring the effect of different weightings for persistence images, a prominent vectorisation of PH). These approaches offer new biological interpretations and promising avenues for improving the analysis of complex spatial biological data especially in multiple cell type data. To illustrate our methods, we apply them to a lung data set from fatal cases of COVID-19 and a data set from lupus murine spleen.
The malicious usage of large language models (LLMs) has motivated the detection of LLM-generated texts. Previous work in topological data analysis shows that the persistent homology dimension (PHD) of text embeddings can serve as a more robust and promising score than other zero-shot methods. However, effectively detecting short LLM-generated texts remains a challenge. This paper presents Short-PHD, a zero-shot LLM-generated text detection method tailored for short texts. Short-PHD stabilizes the estimation of the previous PHD method for short texts by inserting off-topic content before the given input text and identifies LLM-generated text based on an established detection threshold. Experimental results on both public and generated datasets demonstrate that Short-PHD outperforms existing zero-shot methods in short LLM-generated text detection. Implementation codes are available online.
In this paper, we introduce a shape descriptor that we call "interior function". This is a Topological Data Analysis (TDA) based descriptor that refines previous descriptors for image analysis. Using this concept, we define subcomplex lacunarity, a new index that quantifies geometric characteristics of necrosis in tumors such as conglomeration. Building on this framework, we propose a set of indices to analyze necrotic morphology and construct a diagram that captures the distinct structural and geometric properties of necrotic regions in tumors. We present an application of this framework in the study of MRIs of Glioblastomas (GB). Using cluster analysis, we identify four distinct subtypes of Glioblastomas that reflect geometric properties of necrotic regions.
The effectiveness of Spatio-temporal Graph Neural Networks (STGNNs) in time-series applications is often limited by their dependence on fixed, hand-crafted input graph structures. Motivated by insights from the Topological Data Analysis (TDA) paradigm, of which real-world data exhibits multi-scale patterns, we construct several graphs using \textit{Persistent Homology Filtration} -- a mathematical framework describing the multiscale structural properties of data points. Then, we use the constructed graphs as an input to create an ensemble of Graph Neural Networks. The ensemble aggregates the signals from the individual learners via an attention-based routing mechanism, thus systematically encoding the inherent multiscale structures of data. Four different real-world experiments on seismic activity prediction and traffic forecasting (PEMS-BAY, METR-LA) demonstrate that our approach consistently outperforms single-graph baselines while providing interpretable insights.
Recognizing specific events in medical data requires trained personnel. To aid the classification, machine learning algorithms can be applied. In this context, medical records are usually high-dimensional, although a lower dimension can also reflect the dynamics of the signal. In this study, electroencephalogram data with Interictal Epileptic Discharges (IEDs) are investigated. First, the dimensions are reduced using Dynamical Component Analysis (DyCA) and Principal Component Analysis (PCA), respectively. The reduced data are examined using topological data analysis (TDA), specifically using a persistent homology algorithm. The persistent homology results are used for targeted feature generation. The features are used to train and evaluate a Support Vector Machine (SVM) to distinguish IEDs from background activities.
Protein flexibility, measured by the B-factor or Debye-Waller factor, is essential for protein functions such as structural support, enzyme activity, cellular communication, and molecular transport. Theoretical analysis and prediction of protein flexibility are crucial for protein design, engineering, and drug discovery. In this work, we introduce the persistent sheaf Laplacian (PSL), an effective tool in topological data analysis, to model and analyze protein flexibility. By representing the local topology and geometry of protein atoms through the multiscale harmonic and non-harmonic spectra of PSLs, the proposed model effectively captures protein flexibility and provides accurate, robust predictions of protein B-factors. Our PSL model demonstrates an increase in accuracy of 32% compared to the classical Gaussian network model (GNM) in predicting B-factors for a dataset of 364 proteins. Additionally, we construct a blind machine learning prediction method utilizing global and local protein features. Extensive computations and comparisons validate the effectiveness of the proposed PSL model for B-factor predictions.
Graph generative models often face a critical trade-off between learning complex distributions and achieving fast generation speed. We introduce Autoregressive Noisy Filtration Modeling (ANFM), a novel approach that addresses both challenges. ANFM leverages filtration, a concept from topological data analysis, to transform graphs into short sequences of monotonically increasing subgraphs. This formulation extends the sequence families used in previous autoregressive models. To learn from these sequences, we propose a novel autoregressive graph mixer model. Our experiments suggest that exposure bias might represent a substantial hurdle in autoregressive graph generation and we introduce two mitigation strategies to address it: noise augmentation and a reinforcement learning approach. Incorporating these techniques leads to substantial performance gains, making ANFM competitive with state-of-the-art diffusion models across diverse synthetic and real-world datasets. Notably, ANFM produces remarkably short sequences, achieving a 100-fold speedup in generation time compared to diffusion models. This work marks a significant step toward high-throughput graph generation.
Topological Data Analysis (TDA) has recently gained significant attention in the field of financial prediction. However, the choice of point cloud construction methods, topological feature representations, and classification models has a substantial impact on prediction results. This paper addresses the classification problem of stock index movement. First, we construct point clouds for stock indices using three different methods. Next, we apply TDA to extract topological structures from the point clouds. Four distinct topological features are computed to represent the patterns in the data, and 15 combinations of these features are enumerated and input into six different machine learning models. We evaluate the predictive performance of various TDA configurations by conducting index movement classification tasks on datasets such as CSI, DAX, HSI and FTSE providing insights into the efficiency of different TDA setups.
The surge of data available on the internet has led to the adoption of various computational methods to analyze and extract valuable insights from this wealth of information. Among these, the field of Machine Learning (ML) has thrived by leveraging data to extract meaningful insights. However, ML techniques face notable challenges when dealing with real-world data, often due to issues of imbalance, noise, insufficient labeling, and high dimensionality. To address these limitations, some researchers advocate for the adoption of Topological Data Analysis (TDA), a statistical approach that discerningly captures the intrinsic shape of data despite noise. Despite its potential, TDA has not gained as much traction within the Natural Language Processing (NLP) domain compared to structurally distinct areas like computer vision. Nevertheless, a dedicated community of researchers has been exploring the application of TDA in NLP, yielding 87 papers we comprehensively survey in this paper. Our findings categorize these efforts into theoretical and non-theoretical approaches. Theoretical approaches aim to explain linguistic phenomena from a topological viewpoint, while non-theoretical approaches merge TDA with ML features, utilizing diverse numerical representation techniques. We conclude by exploring the challenges and unresolved questions that persist in this niche field. Resources and a list of papers on this topic can be found at: https://github.com/AdaUchendu/AwesomeTDA4NLP.
Sleep staging is a challenging task, typically manually performed by sleep technologists based on electroencephalogram and other biosignals of patients taken during overnight sleep studies. Recent work aims to leverage automated algorithms to perform sleep staging not based on electroencephalogram signals, but rather based on the airflow signals of subjects. Prior work uses ideas from topological data analysis (TDA), specifically Hermite function expansions of persistence curves (HEPC) to featurize airflow signals. However, finite order HEPC captures only partial information. In this work, we propose Fourier approximations of persistence curves (FAPC), and use this technique to perform sleep staging based on airflow signals. We analyze performance using an XGBoost model on 1155 pediatric sleep studies taken from the Nationwide Children's Hospital Sleep DataBank (NCHSDB), and find that FAPC methods provide complimentary information to HEPC methods alone, leading to a 4.9% increase in performance over baseline methods.
Understanding the global organization of complicated and high dimensional data is of primary interest for many branches of applied sciences. It is typically achieved by applying dimensionality reduction techniques mapping the considered data into lower dimensional space. This family of methods, while preserving local structures and features, often misses the global structure of the dataset. Clustering techniques are another class of methods operating on the data in the ambient space. They group together points that are similar according to a fixed similarity criteria, however unlike dimensionality reduction techniques, they do not provide information about the global organization of the data. Leveraging ideas from Topological Data Analysis, in this paper we provide an additional layer on the output of any clustering algorithm. Such data structure, ClusterGraph, provides information about the global layout of clusters, obtained from the considered clustering algorithm. Appropriate measures are provided to assess the quality and usefulness of the obtained representation. Subsequently the ClusterGraph, possibly with an appropriate structure--preserving simplification, can be visualized and used in synergy with state of the art exploratory data analysis techniques.
Directionality in molecular and biomolecular networks plays a significant role in the accurate represention of the complex, dynamic, and asymmetrical nature of interactions present in protein-ligand binding, signal transduction, and biological pathways. Most traditional techniques of topological data analysis (TDA), such as persistent homology (PH) and persistent Laplacian (PL), overlook this aspect in their standard form. To address this, we present the persistent directed flag Laplacian (PDFL), which incorporates directed flag complexes to account for edges with directionality originated from polarization, gene regulation, heterogeneous interactions, etc. This study marks the first application of the PDFL, providing an in-depth analysis of spectral graph theory combined with machine learning. Besides its superior accuracy and reliability, the PDFL model offers simplicity by requiring only raw inputs without complex data processing. We validated our multi-kernel PDFL model for its scoring power against other state-of-art methods on three popular benchmarks, namely PDBbind v2007, v2013, and v2016. Computational results indicate that the proposed PDFL model outperforms competitors in protein-ligand binding affinity predictions, indicating that PDFL is a promising tool for protein engineering, drug discovery, and general applications in science and engineering.
Diffusion models excel at creating visually impressive images but often struggle to generate images with a specified topology. The Betti number, which represents the number of structures in an image, is a fundamental measure in topology. Yet, diffusion models fail to satisfy even this basic constraint. This limitation restricts their utility in applications requiring exact control, like robotics and environmental modeling. To address this, we propose TopoDiffusionNet (TDN), a novel approach that enforces diffusion models to maintain the desired topology. We leverage tools from topological data analysis, particularly persistent homology, to extract the topological structures within an image. We then design a topology-based objective function to guide the denoising process, preserving intended structures while suppressing noisy ones. Our experiments across four datasets demonstrate significant improvements in topological accuracy. TDN is the first to integrate topology with diffusion models, opening new avenues of research in this area.
Understanding the decision-making processes of large language models is critical given their widespread applications. To achieve this, we aim to connect a formal mathematical framework - zigzag persistence from topological data analysis - with practical and easily applicable algorithms. Zigzag persistence is particularly effective for characterizing data as it dynamically transforms across model layers. Within this framework, we introduce topological descriptors that measure how topological features, $p$-dimensional holes, persist and evolve throughout the layers. Unlike methods that assess each layer individually and then aggregate the results, our approach directly tracks the full evolutionary path of these features. This offers a statistical perspective on how prompts are rearranged and their relative positions changed in the representation space, providing insights into the system's operation as an integrated whole. To demonstrate the expressivity and applicability of our framework, we highlight how sensitive these descriptors are to different models and a variety of datasets. As a showcase application to a downstream task, we use zigzag persistence to establish a criterion for layer pruning, achieving results comparable to state-of-the-art methods while preserving the system-level perspective.
Recently, deep learning (DL) approaches to vulnerability detection have gained significant traction. These methods demonstrate promising results, often surpassing traditional static code analysis tools in effectiveness. In this study, we explore a novel approach to vulnerability detection utilizing the tools from topological data analysis (TDA) on the attention matrices of the BERT model. Our findings reveal that traditional machine learning (ML) techniques, when trained on the topological features extracted from these attention matrices, can perform competitively with pre-trained language models (LLMs) such as CodeBERTa. This suggests that TDA tools, including persistent homology, are capable of effectively capturing semantic information critical for identifying vulnerabilities.
Graph neural networks have become the default choice by practitioners for graph learning tasks such as graph classification and node classification. Nevertheless, popular graph neural network models still struggle to capture higher-order information, i.e., information that goes \emph{beyond} pairwise interactions. Recent work has shown that persistent homology, a tool from topological data analysis, can enrich graph neural networks with topological information that they otherwise could not capture. Calculating such features is efficient for dimension 0 (connected components) and dimension 1 (cycles). However, when it comes to higher-order structures, it does not scale well, with a complexity of $O(n^d)$, where $n$ is the number of nodes and $d$ is the order of the structures. In this work, we introduce a novel method that extracts information about higher-order structures in the graph while still using the efficient low-dimensional persistent homology algorithm. On standard benchmark datasets, we show that our method can lead to up to $31\%$ improvements in test accuracy.
Graph Signal Processing deals with the problem of analyzing and processing signals defined on graphs. In this paper, we introduce a novel filtering method for graph-based signals by employing ideas from topological data analysis. We begin by working with signals over general graphs and then extend our approach to what we term signals over graphs with faces. To construct the filter, we introduce a new structure called the Basin Hierarchy Tree, which encodes the persistent homology. We provide an efficient algorithm and demonstrate the effectiveness of our approach through examples with synthetic and real datasets. This work bridges topological data analysis and signal processing, presenting a new application of persistent homology as a topological data processing tool.
Persistent homology is one of the most popular methods in Topological Data Analysis. An initial step in any analysis with persistent homology involves constructing a nested sequence of simplicial complexes, called a filtration, from a point cloud. There is an abundance of different complexes to choose from, with Rips, Alpha, and witness complexes being popular choices. In this manuscript, we build a different type of a geometrically-informed simplicial complex, called an ellipsoid complex. This complex is based on the idea that ellipsoids aligned with tangent directions better approximate the data compared to conventional (Euclidean) balls centered at sample points that are used in the construction of Rips and Alpha complexes, for instance. We use Principal Component Analysis to estimate tangent spaces directly from samples and present algorithms as well as an implementation for computing ellipsoid barcodes, i.e., topological descriptors based on ellipsoid complexes. Furthermore, we conduct extensive experiments and compare ellipsoid barcodes with standard Rips barcodes. Our findings indicate that ellipsoid complexes are particularly effective for estimating homology of manifolds and spaces with bottlenecks from samples. In particular, the persistence intervals corresponding to a ground-truth topological feature are longer compared to the intervals obtained when using the Rips complex of the data. Furthermore, ellipsoid barcodes lead to better classification results in sparsely-sampled point clouds. Finally, we demonstrate that ellipsoid barcodes outperform Rips barcodes in classification tasks.