拓扑数据分析（TDA）的主要挑战之一是从机器学习算法直接可用的持久图中提取功能。实际上，持久性图是R2中的本质上（多级）点，并且不能以直接的方式视为向量。在本文中，我们介绍了持平性器，这是一个接受持久图作为输入的第一变压器神经网络架构。坚持不懈的体系结构显着优于古典合成基准数据集上以前的拓扑神经网络架构。此外，它满足了通用近似定理。这使我们能够介绍一种用于拓扑机学习的第一解释方法，我们在两个示例中探讨。

适当地表示数据库中的元素，以便可以准确匹配查询是信息检索的核心任务；最近，通过使用各种指标将数据库的图形结构嵌入层次结构的方式中来实现。持久性同源性是一种在拓扑数据分析中常用的工具，能够严格地以其层次结构和连接结构来表征数据库。计算各种嵌入式数据集上的持续同源性表明，一些常用的嵌入式无法保留连接性。我们表明，那些成功保留数据库拓扑的嵌入通过引入两种扩张不变的比较措施来捕获这种效果，尤其是解决了对流形的度量扭曲问题。我们为它们的计算提供了一种算法，该算法大大降低了现有方法的时间复杂性。我们使用这些措施来执行基于拓扑的信息检索的第一个实例，并证明了其在持久同源性的标准瓶颈距离上的性能提高。我们在不同数据品种的数据库中展示了我们的方法，包括文本，视频和医学图像。

持久图（PDS）通常以同源性类别的死亡和出生为特征，以提供图形结构的拓扑表示，通常在机器学习任务中有用。先前的作品依靠单个图形签名来构建PD。在本文中，我们探讨了多尺度图标志家族的使用，以增强拓扑特征的鲁棒性。我们提出了一个深度学习体系结构来处理该集合的输入。基准图分类数据集上的实验表明，与使用图神经网络的最新方法相比，我们所提出的架构优于其他基于同源的方法，并实现其他基于同源的方法，并实现竞争性能。此外，我们的方法可以轻松地应用于大尺寸的输入图，因为它不会遭受有限的可伸缩性，这对于图内核方法可能是一个问题。

近年来，变压器模型的引入引发了自然语言处理（NLP）的革命。伯特（Bert）是仅使用注意机制的第一批文本编码者之一，没有任何复发部分来实现许多NLP任务的最新结果。本文使用拓扑数据分析介绍了文本分类器。我们将BERT的注意图转换为注意图作为该分类器的唯一输入。该模型可以解决诸如将垃圾邮件与HAM消息区分开的任务，认识到语法正确的句子，或将电影评论评估为负面还是正面。它与BERT基线相当表现，并在某些任务上表现优于它。此外，我们提出了一种新方法，以减少拓扑分类器考虑的BERT注意力头的数量，这使我们能够修剪从144个下降到只有10个，而不会降低性能。我们的工作还表明，拓扑模型比原始的BERT模型表现出对对抗性攻击的鲁棒性，该模型在修剪过程中维持。据我们所知，这项工作是第一个在NLP背景下以对抗性攻击的基于拓扑的模型。

持续的同源性（PH）是拓扑数据分析中最流行的方法之一。尽管PH已用于许多不同类型的应用程序中，但其成功背后的原因仍然难以捉摸。特别是，尚不知道哪种类别的问题最有效，或者在多大程度上可以检测几何或拓扑特征。这项工作的目的是确定pH在数据分析中比其他方法更好甚至更好的问题。我们考虑三个基本形状分析任务：从形状采样的2D和3D点云中检测孔数，曲率和凸度。实验表明，pH在这些任务中取得了成功，超过了几个基线，包括PointNet，这是一个精确地受到点云的属性启发的体系结构。此外，我们观察到，pH对于有限的计算资源和有限的培训数据以及分布外测试数据，包括各种数据转换和噪声，仍然有效。

我们考虑了$ d $维图像的新拓扑效率化，该图像通过在计算持久性之前与各种过滤器进行卷积。将卷积滤波器视为图像中的图案，结果卷积的持久图描述了图案在整个图像中分布的方式。我们称之为卷积持久性的管道扩展了拓扑结合图像数据中模式的能力。的确，我们证明（通常说）对于任何两个图像，人们都可以找到某些过滤器，它们会为其产生不同的持久图，以便给定图像的所有可能的卷积持久性图的收集是一个不变的不变性。通过表现出卷积的持久性是另一种拓扑不变的持续性副学变换的特殊情况，这证明了这一点。卷积持久性的其他优势是提高噪声的稳定性和鲁棒性，对数据依赖性矢量化的更大灵活性以及对具有较大步幅向量的卷积的计算复杂性降低。此外，我们还有一套实验表明，即使人们使用随机过滤器并通过仅记录其总持久性，卷积大大提高了持久性的预测能力，即使一个人使用随机过滤器并将结果图进行量化。

Artificial neural networks can learn complex, salient data features to achieve a given task. On the opposite end of the spectrum, mathematically grounded methods such as topological data analysis allow users to design analysis pipelines fully aware of data constraints and symmetries. We introduce a class of persistence-based neural network layers. Persistence-based layers allow the users to easily inject knowledge about symmetries (equivariance) respected by the data, are equipped with learnable weights, and can be composed with state-of-the-art neural architectures.

Persistence diagrams are common descriptors of the topological structure of data appearing in various classification and regression tasks. They can be generalized to Radon measures supported on the birth-death plane and endowed with an optimal transport distance. Examples of such measures are expectations of probability distributions on the space of persistence diagrams. In this paper, we develop methods for approximating continuous functions on the space of Radon measures supported on the birth-death plane, as well as their utilization in supervised learning tasks. Indeed, we show that any continuous function defined on a compact subset of the space of such measures (e.g., a classifier or regressor) can be approximated arbitrarily well by polynomial combinations of features computed using a continuous compactly supported function on the birth-death plane (a template). We provide insights into the structure of relatively compact subsets of the space of Radon measures, and test our approximation methodology on various data sets and supervised learning tasks.

在这项研究中，我们检查了工程拓扑特征是否可以区分平衡和不平衡采样方案中的噪声特征不同的随机过程。我们将分类结果与基于统计和原始功能构建的相同分类任务的结果进行比较。我们得出的结论是，在时间序列的分类任务中，建立在工程拓扑功能上的不同机器学习模型比在标准统计和原始功能上构建的拓扑功能始终如一地表现更好。

In computer-aided drug discovery (CADD), virtual screening (VS) is used for identifying the drug candidates that are most likely to bind to a molecular target in a large library of compounds. Most VS methods to date have focused on using canonical compound representations (e.g., SMILES strings, Morgan fingerprints) or generating alternative fingerprints of the compounds by training progressively more complex variational autoencoders (VAEs) and graph neural networks (GNNs). Although VAEs and GNNs led to significant improvements in VS performance, these methods suffer from reduced performance when scaling to large virtual compound datasets. The performance of these methods has shown only incremental improvements in the past few years. To address this problem, we developed a novel method using multiparameter persistence (MP) homology that produces topological fingerprints of the compounds as multidimensional vectors. Our primary contribution is framing the VS process as a new topology-based graph ranking problem by partitioning a compound into chemical substructures informed by the periodic properties of its atoms and extracting their persistent homology features at multiple resolution levels. We show that the margin loss fine-tuning of pretrained Triplet networks attains highly competitive results in differentiating between compounds in the embedding space and ranking their likelihood of becoming effective drug candidates. We further establish theoretical guarantees for the stability properties of our proposed MP signatures, and demonstrate that our models, enhanced by the MP signatures, outperform state-of-the-art methods on benchmark datasets by a wide and highly statistically significant margin (e.g., 93% gain for Cleves-Jain and 54% gain for DUD-E Diverse dataset).

在半导体制造中，晶圆地图缺陷模式为设施维护和产量管理提供了关键信息，因此缺陷模式的分类是制造过程中最重要的任务之一。在本文中，我们提出了一种新颖的方式来表示缺陷模式作为有限维矢量的形状，该矢量将用作分类神经网络算法的输入。主要思想是使用拓扑数据分析（TDA）的持续同源性理论提取每种模式的拓扑特征。通过使用模拟数据集进行的一些实验，我们表明，与使用卷积神经网络（CNN）的方法相比，所提出的方法在训练方面更快，更有效地训练，这是晶圆映射缺陷模式分类的最常见方法。此外，当训练数据的数量不够并且不平衡时，我们的方法优于基于CNN的方法。

Future surveys such as the Legacy Survey of Space and Time (LSST) of the Vera C. Rubin Observatory will observe an order of magnitude more astrophysical transient events than any previous survey before. With this deluge of photometric data, it will be impossible for all such events to be classified by humans alone. Recent efforts have sought to leverage machine learning methods to tackle the challenge of astronomical transient classification, with ever improving success. Transformers are a recently developed deep learning architecture, first proposed for natural language processing, that have shown a great deal of recent success. In this work we develop a new transformer architecture, which uses multi-head self attention at its core, for general multi-variate time-series data. Furthermore, the proposed time-series transformer architecture supports the inclusion of an arbitrary number of additional features, while also offering interpretability. We apply the time-series transformer to the task of photometric classification, minimising the reliance of expert domain knowledge for feature selection, while achieving results comparable to state-of-the-art photometric classification methods. We achieve a logarithmic-loss of 0.507 on imbalanced data in a representative setting using data from the Photometric LSST Astronomical Time-Series Classification Challenge (PLAsTiCC). Moreover, we achieve a micro-averaged receiver operating characteristic area under curve of 0.98 and micro-averaged precision-recall area under curve of 0.87.

基于持续的同源性的拓扑损失在各种应用中都表现出了希望。拓扑损失强制执行该模型以实现某些所需的拓扑特性。尽管取得了经验成功，但对损失的优化行为的了解却很少。实际上，拓扑损失涉及在优化过程中可能振荡的组合构型。在本文中，我们引入了通用正规拓扑感知损失。我们提出了一个新颖的正则化项，并修改了现有的拓扑损失。这些贡献导致了新的损失函数，不仅强制实施模型具有所需的拓扑行为，而且还可以达到满足收敛行为。我们的主要理论结果确保在轻度假设下可以有效地优化损失。

面向目标的对话系统最初是作为自然语言界面设计的，用于用户可能会询问域，插槽和值进一步描述的实体的固定数据集。随着我们朝着适应性的对话系统迈进，有关域，插槽和值的知识可能会发生变化，因此越来越需要大规模从原始对话或相关的非拨号数据中自动提取这些术语。在本文中，我们通过探索可以使系统能够以纯粹数据驱动的方式在对话中发现对话中的域，插槽和值的不同功能来迈出这个方向的重要一步。我们检查的功能来自单词嵌入，语言建模功能以及嵌入空间一词的拓扑特征。为了检查每个功能集的效用，我们基于广泛使用的多沃兹数据集训练种子模型。然后，我们将此模型应用于其他语料库，即模式引导的对话数据集。我们的方法的表现优于仅依赖单词嵌入的先前提出的方法。我们还证明，每个功能都负责发现各种内容。我们认为，我们的结果需要进一步研究本体诱导，并继续利用对话和自然语言处理研究的拓扑数据分析。

Several problems in stochastic analysis are defined through their geometry, and preserving that geometric structure is essential to generating meaningful predictions. Nevertheless, how to design principled deep learning (DL) models capable of encoding these geometric structures remains largely unknown. We address this open problem by introducing a universal causal geometric DL framework in which the user specifies a suitable pair of geometries $\mathscr{X}$ and $\mathscr{Y}$ and our framework returns a DL model capable of causally approximating any ``regular'' map sending time series in $\mathscr{X}^{\mathbb{Z}}$ to time series in $\mathscr{Y}^{\mathbb{Z}}$ while respecting their forward flow of information throughout time. Suitable geometries on $\mathscr{Y}$ include various (adapted) Wasserstein spaces arising in optimal stopping problems, a variety of statistical manifolds describing the conditional distribution of continuous-time finite state Markov chains, and all Fr\'echet spaces admitting a Schauder basis, e.g. as in classical finance. Suitable, $\mathscr{X}$ are any compact subset of any Euclidean space. Our results all quantitatively express the number of parameters needed for our DL model to achieve a given approximation error as a function of the target map's regularity and the geometric structure both of $\mathscr{X}$ and of $\mathscr{Y}$. Even when omitting any temporal structure, our universal approximation theorems are the first guarantees that H\"older functions, defined between such $\mathscr{X}$ and $\mathscr{Y}$ can be approximated by DL models.

In this work, we present Point Transformer, a deep neural network that operates directly on unordered and unstructured point sets. We design Point Transformer to extract local and global features and relate both representations by introducing the local-global attention mechanism, which aims to capture spatial point relations and shape information. For that purpose, we propose SortNet, as part of the Point Transformer, which induces input permutation invariance by selecting points based on a learned score. The output of Point Transformer is a sorted and permutation invariant feature list that can directly be incorporated into common computer vision applications. We evaluate our approach on standard classification and part segmentation benchmarks to demonstrate competitive results compared to the prior work. Code is publicly available at: https://github.com/engelnico/point-transformer INDEX TERMS 3D point processing, Artificial neural networks, Computer vision, Feedforward neural networks, Transformer

在本文中，我们涉及在2D点云数据上的旋转设备。我们描述了一种特定的功能，能够近似任何连续旋转等级和置换不变函数。基于这一结果，我们提出了一种新的神经网络架构，用于处理2D点云，我们证明其普遍性地用于近似呈现这些对称的功能。我们还展示了如何扩展架构以接受一组2D-2D对应关系作为Indata，同时保持类似的标准性属性。关于立体视觉中必需基质的估计的实验。

最近有一项激烈的活动在嵌入非常高维和非线性数据结构的嵌入中，其中大部分在数据科学和机器学习文献中。我们分四部分调查这项活动。在第一部分中，我们涵盖了非线性方法，例如主曲线，多维缩放，局部线性方法，ISOMAP，基于图形的方法和扩散映射，基于内核的方法和随机投影。第二部分与拓扑嵌入方法有关，特别是将拓扑特性映射到持久图和映射器算法中。具有巨大增长的另一种类型的数据集是非常高维网络数据。第三部分中考虑的任务是如何将此类数据嵌入中等维度的向量空间中，以使数据适合传统技术，例如群集和分类技术。可以说，这是算法机器学习方法与统计建模（所谓的随机块建模）之间的对比度。在论文中，我们讨论了两种方法的利弊。调查的最后一部分涉及嵌入$ \ mathbb {r}^ 2 $，即可视化中。提出了三种方法：基于第一部分，第二和第三部分中的方法，$ t $ -sne，UMAP和大节。在两个模拟数据集上进行了说明和比较。一个由嘈杂的ranunculoid曲线组成的三胞胎，另一个由随机块模型和两种类型的节点产生的复杂性的网络组成。

Tools of Topological Data Analysis provide stable summaries encapsulating the shape of the considered data. Persistent homology, the most standard and well studied data summary, suffers a number of limitations; its computations are hard to distribute, it is hard to generalize to multifiltrations and is computationally prohibitive for big data-sets. In this paper we study the concept of Euler Characteristics Curves, for one parameter filtrations and Euler Characteristic Profiles, for multi-parameter filtrations. While being a weaker invariant in one dimension, we show that Euler Characteristic based approaches do not possess some handicaps of persistent homology; we show efficient algorithms to compute them in a distributed way, their generalization to multifiltrations and practical applicability for big data problems. In addition we show that the Euler Curves and Profiles enjoys certain type of stability which makes them robust tool in data analysis. Lastly, to show their practical applicability, multiple use-cases are considered.

神经网络的经典发展主要集中在有限维欧基德空间或有限组之间的学习映射。我们提出了神经网络的概括，以学习映射无限尺寸函数空间之间的运算符。我们通过一类线性积分运算符和非线性激活函数的组成制定运营商的近似，使得组合的操作员可以近似复杂的非线性运算符。我们证明了我们建筑的普遍近似定理。此外，我们介绍了四类运算符参数化：基于图形的运算符，低秩运算符，基于多极图形的运算符和傅里叶运算符，并描述了每个用于用每个计算的高效算法。所提出的神经运营商是决议不变的：它们在底层函数空间的不同离散化之间共享相同的网络参数，并且可以用于零击超分辨率。在数值上，与现有的基于机器学习的方法，达西流程和Navier-Stokes方程相比，所提出的模型显示出卓越的性能，而与传统的PDE求解器相比，与现有的基于机器学习的方法有关的基于机器学习的方法。