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Control using higher order Laplacians in network topologies

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Abstract

This paper establishes the proper notation and precise interpretation for Laplacian flows on simplicial complexes. In particular, we have shown how to interpret these flows as time-varying discrete differential forms that converge to harmonic forms. The stability properties of the corresponding dynamical system are shown to be related to the topological structure of the underlying simplicial complex. Finally, we discuss the relevance of these results in the context of networked control and sensing.

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... We first define higher-order adjacency for a simplicial complex, as previously studied [27][28][29]. Two n-simplices σ and σ (n ≥ 0) are upper adjacent if there exists an (n + 1)-simplex γ such that σ ⊂ γ and σ ⊂ γ , that is, they are both faces of a E. Song common (n + 1)-simplex. ...
... where L up n = B n+1 B T n+1 and L down n = B T n B n represent diffusion through upper adjacent simplices and lower adjacent simplices, respectively. For n > 0 and n-simplices σ, σ ∈ K, the matrix elements of L up n and L down n can be written as follows [29]: ...
... Most elements of the first 1-down-community (red edges in Fig. 1) consist of the edges connected within the Mr. Hi group, whereas most elements of the second 1-down-community (blue edges in Fig. 1) consist of the edges connected within the Officer group. There are several edges (1-simplices) connecting the Officer group and the Mr. Hi group: (1, 32), (2,31), (3,10), (3,28), and (3,29) in the first 1-down-community, and (3, 33), (9, 31), (9, 33), (9, 34), (14,34), and (20, 34) in the second 1-down-community. The simplicial modularity (Eq. ...
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Quantum walks have emerged as a transformative paradigm in quantum information processing and can be applied to various graph problems. This study explores discrete-time quantum walks on simplicial complexes, a higher-order generalization of graph structures. Simplicial complexes, encoding higher-order interactions through simplices, offer a richer topological representation of complex systems. Since the conventional classical random walk cannot directly detect community structures, we present a quantum walk algorithm to detect higher-order community structures called simplicial communities. We utilize the Fourier coin to produce entangled translation states among adjacent simplices in a simplicial complex. The potential of our quantum algorithm is tested on Zachary’s karate club network. This study may contribute to understanding complex systems at the intersection of algebraic topology and quantum walk algorithms.
... where B k and B k+1 are the boundary matrices of k-simplices and (k + 1)-simplices, respectively. The combinatorial Laplacian can be calculated as follows [23]: ...
... So it can be computed in a distributed fashion. The nonzero elements in ker L k are representatives of k-dimensional holes in the simplicial complexes [23]. Let X be a simplicial complex, and v be the first vector in the null space of L k . ...
... Take any cyclic path on X and accumulate the corresponding values of v along this path. If the accumulation sums up to zero, the path does not bound a hole in X [23]. As an example, consider the simplicial complex depicted in Fig. 2. Its first combinatorial Laplacian matrix is given by matrix L 1 . ...
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Coverage is one of the fundamental problems in directional sensor networks (DSNs). This problem is more complicated when we deal with heterogeneous DSNs (HDSNs). Prolonging the network lifetime is another important problem in this area. The problem of finding k disjoint cover sets known as the Set k-Cover problem can solve both the coverage and lifetime issues. In this paper a distributed algorithm is proposed for the Set k-Cover problem in HDSNs and then the method is applied for target k-tracking problem. In the Set k-Cover problem, directional sensors are partitioned into k disjoint sets where each set covers the entire area, and in object k-tracking problem, the object must be tracked by at least k sensors. The proposed algorithms are based on the notion of homology in algebraic topology. We consider the nerve complex corresponding to the HDSN and demonstrate how topological properties of the nerve complex of the network can be used to formulate the Set k-Cover problem as an integer linear programming problem. Then, we propose a distributed algorithm based on the subgradient method for this problem. After that, we propose a distributed algorithm for object k-tracking based on the solution of the Set k-Cover problem. Finally, we evaluate the performance of the proposed algorithms by conducting simulation experiments.
... Simplicial descriptions are very powerful because they come equipped with many nice mathematical gadgets. It is in fact straight-forward to define Laplacian operators for any dimension on simplicial complexes [85,86], they can approximate both regular manifolds and highly irregular structures [87,88], and they come naturally equipped with boundary operators stringing together simplices with different dimensions. Crucially, these operators describe the topology and shape of simplicial complexes in terms of their cycles, cavities and higher-order topological holes [89] and are naturally related to the combinatorial Laplacians [86]. ...
... It is in fact straight-forward to define Laplacian operators for any dimension on simplicial complexes [85,86], they can approximate both regular manifolds and highly irregular structures [87,88], and they come naturally equipped with boundary operators stringing together simplices with different dimensions. Crucially, these operators describe the topology and shape of simplicial complexes in terms of their cycles, cavities and higher-order topological holes [89] and are naturally related to the combinatorial Laplacians [86]. In the following sections, we will describe many of these properties in greater detail, because they represent some of the most powerful tools currently available and are the foundation of recent advances in topological data analysis [90][91][92]. ...
... Then (A k L ) αβ = 1 only if the k-simplices α and β are lower adjacent, while (A k U ) αβ = 1 only if the k-simplices α and β are upper adjacent [113]. Another way of defining adjacency is to construct a single adjacency matrix A k that isolates lower adjacent interactions that are not involved in upper ones, that is, A k αβ = 1 only if the k-simplices α and β are lower adjacent but not upper adjacent [86,113]. Both these definitions of adjacency will be instrumental in the study of node shortest path centrality defined on paths on k-dimensional simplices (Section 3.2). ...
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The complexity of many biological, social and technological systems stems from the richness of the interactions among their units. Over the past decades, a great variety of complex systems has been successfully described as networks whose interacting pairs of nodes are connected by links. Yet, in face-to-face human communication, chemical reactions and ecological systems, interactions can occur in groups of three or more nodes and cannot be simply described just in terms of simple dyads. Until recently, little attention has been devoted to the higher-order architecture of real complex systems. However, a mounting body of evidence is showing that taking the higher-order structure of these systems into account can greatly enhance our modeling capacities and help us to understand and predict their emerging dynamical behaviors. Here, we present a complete overview of the emerging field of networks beyond pairwise interactions. We first discuss the methods to represent higher-order interactions and give a unified presentation of the different frameworks used to describe higher-order systems, highlighting the links between the existing concepts and representations. We review both the measures designed to characterize the structure of these systems, and the models proposed in the literature to generate synthetic structures, such as random and growing simplicial complexes, bipartite graphs and hypergraphs. We then introduce and discuss the rapidly growing research on higher-order dynamical systems and on dynamical topology. We focus on novel emergent phenomena characterizing landmark dynamical processes, such as diffusion, spreading, synchronization and games, when extended beyond pairwise interactions. We elucidate the relations between higher-order topology and dynamical properties, and conclude with a summary of empirical applications, providing an outlook on current modeling and conceptual frontiers.
... There is a recent interest in the study of simplicial complexes for representing complex systems and we should mention here their applications to study brain networks [3,15,21,30,31], social systems [19,23,25], biological networks [2,36,37], and infrastructural systems [4,5,14,26,35]. ...
... Here we introduce the main concepts and terminology used in this paper (see also [16,17,24,26,27,34,35]). Definition 1. ...
... A consequence of this is that it allows us to analyze the relationships between the centralities of simplices and their faces which we are particularly interested in at the node level. Secondly, this notion of adjacency lines up nicely with the extensively studied higher order Laplacians of simplicial complexes [26]. An off-diagonal entry of the higher order Laplacian matrix is non zero if and only if the corresponding off-diagonal entry of A k l − A k u is non-zero. ...
Article
Complex networks are graph representation of complex systems from the real-world. They are ubiquitous in biological, ecological, social and infrastructural systems. Here we study a transformation of these complex networks into simplicial complexes, where cliques represent the simplicies of the complex. We extend the concept of node centrality to that of simplicial centrality and study several mathematical properties of degree, clossenness, betweenness, eigenvector, Katz, and subgraph centrality for simplicial complexes. We also define the communicability function between pairs of simplices in a simplicial complex. Using a scaling between the simplicial communicability and the simplicial eigenvector centrality we develop a topological classification of simplicial complexes into four universal classes. We then study a series of simplicial complexes representing real-world complex systems. We show fundamental differences between the centralities at the different levels of the complexes---nodes, edges and triangles, which may have important implications for the dynamical processes taking places on these systems. Finally, we study the invasion rate of invasive species into a series of 14 ecological systems. Using the simplicial spectral scaling previously defined we describe quantitatively the factors determining the invasion rate of species to these ecosystems. Mainly, the existence of topological holes at the levels of nodes and triangles explain 95% of the variance in the invasion rate of these ecosystems. The paper is written in a self-contained way, such that it can be used by practitioners of network theory as a basis for further developments.
... Recently, the notion of homology in algebraic topology has been used to model the coverage problem of sensor networks in the absence of location information [6][7][8][9]. In this direction, the proposed algorithms can be categorized in algorithms for building the appropriate simplicial complex of the network [10,11], coverage verification [12,13], and sensor selection [13,14]. In this paper, we present a novel algorithm named DHSS (distributed homological sensor selection), for selecting the minimum number of sensors which are sufficient to cover the entire area. ...
... where n 2 is the number of 2-simplices. (11) and (12) show that for converging in the kth , where e 1 is Y ðkþ1Þ À Y ðkÞ 1 and e 2 is f ðY kþ1 Þ À f ðY k Þ . ...
... For a given area, T 1 is less than the minimum number of required 2-simplices and so it is constant and also is independent of the number of deployed sensors. Let a t = 1/t, according to (12), T 2 ðThe number of 2 -simplicesÞ=e, therefore T 2 = O(n 2 ), where n is the number of sensors. Consequently, the time complexity of DHSS is O(n 2 D 2 ). ...
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Area coverage is one of the fundamental problems in wireless sensor networks. The main objective is to minimize the number of active sensors to conserve energy consumption, while complete area coverage is achieved. Some of the existing solutions are based on the location information of sensors which are not applicable to scenarios where GPS modules are not available and there is no reliable location information of sensors. In this paper, we present a distributed homological sensor selection algorithm, namely DHSS, to select the least number of sensors to cover the entire area in the case that no location information is available. We consider the Rips complex of the network and formulate the selection problem as an optimization problem. DHSS tries to find the least number of 2-simplices of the Rips complex of the network to cover the entire area in a distributed manner. Finally, we evaluate the performance of the proposed algorithm by conducting simulation experiments.
... The investigation of the dynamical state of simplicial complexes has instead revealed that this is only a special case and that in general each simplex (higherorder interaction) can be associated with a dynamical variable leading to the notion of topological signals. This change of paradigm has lead to novel understanding of topological synchronization [30][31][32][33][34] and higher-order diffusion dynamics [35][36][37][38] and to novel signal processing [39][40][41] and topological neural network algorithms [42,43]. In particular, higher-order diffusion dynamics is among the most basic topological dynamical processes, describing diffusion from n-dimensional simplices to n-dimensional simplices going either one dimension up or one dimension down. ...
... The Connection Laplacians defined in the previous section can be used to define higher-order diffusion processes that will reflect the directionality of the simplicial complex extending previous work on higher-order diffusion over undirected simplicial complexes [35][36][37][38]. If we focus on the diffusion induced by the 1-Connection Laplacian we can define three types of dynamical processes describing diffusion from edge to edge going exclusively through triangles (upper diffusion), going exclusively through nodes (lower diffusion), or going either through triangles or nodes (combined diffusion). ...
Article
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Higher-order networks encode the many-body interactions existing in complex systems, such as the brain, protein complexes, and social interactions. Simplicial complexes are higher-order networks that allow a comprehensive investigation of the interplay between topology and dynamics. However, simplicial complexes have the limitation that they only capture undirected higher-order interactions while in real-world scenarios, often there is a need to introduce the direction of simplices, extending the popular notion of direction of edges. On graphs and networks the Magnetic Laplacian, a special case of Connection Laplacian, is becoming a popular operator to treat edge directionality. Here we tackle the challenge of treating directional simplicial complexes by formulating Higher-order Connection Laplacians taking into account the configurations induced by the simplices' directions. Specifically, we define all the Connection Laplacians of directed simplicial complexes of dimension two and we discuss the induced higher-order diffusion dynamics by considering instructive synthetic examples of simplicial complexes. The proposed higher-order diffusion processes can be adopted in real scenarios when we want to consider higher-order diffusion displaying non-trivial frustration effects due to conflicting directionalities of the incident simplices.
... The algebraic sum of the flows over any filled-in region is equal to zero. However, for any holes, this algebraic sum is greater than zero [27]. Consquently, a directional cycle represents a hole in the network. ...
... Let Y be the vector representation of edges. The magnitudes of faces in W increases significantly near the hole [27]. Therefore, the edge with the largest magnitude is on the minimum-length cycle, so its corresponding element in Y is 1. ...
... The spectral simplicial complex model is derived from combinatorial Laplacian (or Hodge-Laplacian) matrixes, constructed based on a simplicial complex [59][60][61][62][63][64][65][66]. ...
... It can be seen that this expression is exactly the graph Laplacian as in Eq. 3. Further, when k > 0, L k can be expressed as [60], ...
Chapter
Molecular representations are of great importance for machine learning models in RNA data analysis. Essentially, efficient molecular descriptors or fingerprints that characterize the intrinsic structural and interactional information of RNAs can significantly boost the performance of all learning modeling. In this paper, we introduce two persistent models, including persistent homology and persistent spectral, for RNA structure and interaction representations and their applications in RNA data analysis. Different from traditional geometric and graph representations, persistent homology is built on simplicial complex, which is a generalization of graph models to higher-dimensional situations. Hypergraph is a further generalization of simplicial complexes and hypergraph-based embedded persistent homology has been proposed recently. Moreover, persistent spectral models, which combine filtration process with spectral models, including spectral graph, spectral simplicial complex, and spectral hypergraph, are proposed for molecular representation. The persistent attributes for RNAs can be obtained from these two persistent models and further combined with machine learning models for RNA structure, flexibility, dynamics, and function analysis.
... Similarly, in a simplicial complex the higher-order Laplacian L [ ] (with > 0) [34,35,14] is the [ ] × [ ] matrix defined as ...
... withˆ [ 3] indicating the three-body interaction [3] = [13] + [23] − [34] . ...
Chapter
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Simplicial synchronization reveals the role that topology and geometry have in determining the dynamical properties of simplicial complexes. Simplicial network geometry and topology are naturally encoded in the spectral properties of the graph Laplacian and of the higher-order Laplacians of simplicial complexes. Here we show how the geometry of simplicial complexes induces spectral dimensions of the simplicial complex Laplacians that are responsible for changing the phase diagram of the Kuramoto model. In particular, simplicial complexes displaying a non-trivial simplicial network geometry cannot sustain a synchronized state in the infinite network limit if their spectral dimension is smaller or equal to four. This theoretical result is here verified on the Network Geometry with Flavor simplicial complex generative model displaying emergent hyperbolic geometry. On its turn simplicial topology is shown to determine the dynamical properties of the higher-order Kuramoto model. The higher-order Kuramoto model describes synchronization of topological signals, i.e., phases not only associated to the nodes of a simplicial complexes but associated also to higher-order simplices, including links, triangles and so on. This model displays discontinuous synchronization transitions when topological signals of different dimension and/or their solenoidal and irrotational projections are coupled in an adaptive way.
... A topological space, i.e. a set of elements V along with a set of multiway relations among them, is an abstract simplicial complex if it can be represented by a set S containing subsets of various cardinality of the elements of V satisfying the inclusion property, meaning that if a set A belongs to S, then any subset of A also belongs to S. The framework of Topological Data Analysis (TDA) [2] has been proposed to extract information from data by using algebraic topological tools applied to the domain representing relations among the data [14], [15]. Methods based on simplicial complexes have been already applied in many fields, such as statistical ranking [16], control systems [17], tumor progression analysis [18], biological [19] and brain networks [20]. The two books [21], [22] focus on topological and geometric methods to analyze signals and images. ...
... The solenoidal and irrotational components refer, by construction, to eigenvalues different from zero. Hence, it makes sense to define the corresponding filters by setting α 0 = 0 in (16) and (17). In this section, we will provide theoretical conditions under which the design of two separate FIR filters based on the lower and upper Laplacians may offer performance gains with respect to a single FIR filter handling jointly the solenoidal and irrotational signals. ...
Preprint
Topological Signal Processing (TSP) over simplicial complexes is a framework that has been recently proposed, as a generalization of graph signal processing (GSP), aimed to analyze signals defined over sets of any order (i.e. not only vertices of a graph) and to capture relations of any order present in the observed data. Our goal in this paper is to extend the TSP framework to deal with signals defined over cell complexes, i.e. topological spaces that are not constrained to satisfy the inclusion property of simplicial complexes, namely the condition that, if a set belongs to the complex, then all its subsets belong to the complex as well. We start showing how to translate the algebraic topological tools to deal with signals defined over cell complexes and then we propose a method to infer the structure of the cell complex from data. Then, we address the filtering problem over cell complexes and we provide the theoretical conditions under which the independent filtering of the solenoidal and irrotational components of edge signals brings a performance improvement with respect to a common filtering strategy. Furthermore, we propose a distributed strategy to filter the harmonic signals with the aim of retrieving the sparsest representation of the harmonic components. Finally, we quantify the advantages of using cell complexes instead of simplicial complexes, in terms of the sparsity/accuracy trade-off and of the signal recovery accuracy from sparse samples, using both simulated and real flows measured on data traffic and transportation networks.
... Persistent homologies represent one of the fundamental tools in this framework [10]. Methods based on simplicial complexes have been already applied in many fields, such as statistical ranking [11], control systems [12], tumor progression analysis [13], and brain networks [14]. The two books [15], [16] focus on topological and geometric methods to analyze signals and images. ...
Article
Full-text available
Topological Signal Processing (TSP) over simplicial complexes is a framework that has been recently proposed, as a generalization of graph signal processing (GSP), to extend GSP to analyzing signals defined over sets of any order (i.e., not only vertices of a graph) and to capture multiway relations of any order among the data. However, simplicial complexes are required to satisfy the so-called inclusion property, according to which, if a set belongs to the complex, then all its subsets must also belong to the complex. In some applications, this is a severe limitation. To overcome this limit, in this paper we extend TSP to deal with signals defined over cell complexes and we also generalize the concept of cell complexes to include hollow cells. We show that, even if the algebraic formulation does not change significantly, the extension to the generalized cell complexes considerably broadens the number of applications. Most important, the new representation provides a much better trade-off between the complexity of the representation and its accuracy. In addition, we propose a method to infer the structure of the cell complex from data and we propose distributed filtering strategies, including a method to retrieve the sparsest representation of the harmonic component. We quantify the advantages of using cell complexes instead of simplicial complexes, in terms of the complexity/accuracy trade-off, for different applications such image segmentation and recovering of real flows measured on data traffic and transportation networks.
... The operator L k : C k (X) → C k (X) is called the k th combinatorial Laplacian of the simplicial complex X that is defined as where B k and B k+1 are the boundary matrices of k-simplices and (k + 1)-simplices, respectively. The nonzero elements in ker L k are representatives of k-dimensional holes in the simplicial complexes [29]. [30]: if a collection of sets and all their nonempty finite intersections are contractible, then the union of those sets has the homotopy type as the nerve complex. ...
Article
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One of the fundamental problems in randomly deployed sensor networks is enhancing the network lifetime while providing full area coverage. The problem is more challenging when location information is not available. Scheduling the activities of sensor nodes in a way that each point of the area of interest is covered by at least one sensor node is a promising way when a smaller set of sensor nodes is scheduled autonomously. The autonomous sleep scheduling of sensor nodes can be efficiently achieved based on the topological properties of the sensor network in a distributed fashion. In this paper, we address the problem of autonomously scheduling of sensor nodes to provide full area coverage in wireless sensor networks, even when location information is unavailable. The goal is to prolong the network lifetime. The proposed method is based on homology. The idea is autonomous selection of the minimum number of active sensors with the highest level of energy based on the properties of the simplicial complex of the network. We formulate this problem as an integer programming problem. Then, we propose a distributed algorithm, which does not require the knowledge of the location of nodes or distance between them. Finally, we provide simulation results demonstrating the performance of the proposed algorithm.
... Similarly to the 0-order case L 0 , one can describe the entries of L 1 in terms of the structure of the simplicial complex, see e.g. [23]. ...
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Simplicial complexes are generalizations of classical graphs. Their homology groups are widely used to characterize the structure and the topology of data in e.g. chemistry, neuroscience, and transportation networks. In this work we assume we are given a simplicial complex and that we can act on its underlying graph, formed by the set of 1-simplices, and we investigate the stability of its homology with respect to perturbations of the edges in such graph. Precisely, exploiting the isomorphism between the homology groups and the higher-order Laplacian operators, we propose a numerical method to compute the smallest graph perturbation sufficient to change the dimension of the simplex’s Hodge homology. Our approach is based on a matrix nearness problem formulated as a matrix differential equation, which requires an appropriate weighting and normalizing procedure for the boundary operators acting on the Hodge algebra’s homology groups. We develop a bilevel optimization procedure suitable for the formulated matrix nearness problem and illustrate the method’s performance on a variety of synthetic quasi-triangulation datasets and real-world transportation networks.
... From Eq. (29), Ω, h and ϵ are defined as [Eqs. 30,31] Ωh ...
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Phase synchronizations in models of coupled oscillators such as the Kuramoto model have been widely studied with pairwise couplings on arbitrary topologies, showing many unexpected dynamical behaviors. Here, based on a recent formulation the Kuramoto model on weighted simplicial complexes with phases supported on simplices of any order k, we introduce linear and non-linear frustration terms independent of the orientation of the k + 1 simplices, as a natural generalization of the Sakaguchi-Kuramoto model to simplicial complexes. With increasingly complex simplicial complexes, we study the the dynamics of the edge simplicial Sakaguchi-Kuramoto model with nonlinear frustration to highlight the complexity of emerging dynamical behaviors. We discover various dynamical phenomena, such as the partial loss of synchronization in subspaces aligned with the Hodge subspaces and the emergence of simplicial phase re-locking in regimes of high frustration.
... Geometrically, homology generators (eigenvectors from zero eigenvalues) correspond to the cycle structures within the data. Non-homology generators can be used in clustering (spectral clustering) and community detection 17,21 . Furthermore, eigendecomposition-based HodgeRank model can be used in biomolecular structure folding analysis. ...
Article
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Hodge theory reveals the deep intrinsic relations of differential forms and provides a bridge between differential geometry, algebraic topology, and functional analysis. Here we use Hodge Laplacian and Hodge decomposition models to analyze biomolecular structures. Different from traditional graph-based methods, biomolecular structures are represented as simplicial complexes, which can be viewed as a generalization of graph models to their higher-dimensional counterparts. Hodge Laplacian matrices at different dimensions can be generated from the simplicial complex. The spectral information of these matrices can be used to study intrinsic topological information of biomolecular structures. Essentially, the number (or multiplicity) of k-th dimensional zero eigenvalues is equivalent to the k-th Betti number, i.e., the number of k-th dimensional homology groups. The associated eigenvectors indicate the homological generators, i.e., circles or holes within the molecular-based simplicial complex. Furthermore, Hodge decomposition-based HodgeRank model is used to characterize the folding or compactness of the molecular structures, in particular, the topological associated domain (TAD) in high-throughput chromosome conformation capture (Hi-C) data. Mathematically, molecular structures are represented in simplicial complexes with certain edge flows. The HodgeRank-based average/total inconsistency (AI/TI) is used for the quantitative measurements of the folding or compactness of TADs. This is the first quantitative measurement for TAD regions, as far as we know.
... 21,22 In this pursuit, a variety of mathematical tools have been developed ranging from mean field theory 23 and probability theory 24 to persistent homology, [25][26][27] algebraic topology, 28,29 and Hodge theory. 30 Thus, new problems in modeling and understanding the dynamical systems on simplicial complexes are revitalizing interest in analytical methods from algebraic topology and Hodge theory. ...
Article
Despite the vast literature on network dynamics, we still lack basic insights into dynamics on higher-order structures (e.g., edges, triangles, and more generally, [Formula: see text]-dimensional “simplices”) and how they are influenced through higher-order interactions. A prime example lies in neuroscience where groups of neurons (not individual ones) may provide building blocks for neurocomputation. Here, we study consensus dynamics on edges in simplicial complexes using a type of Laplacian matrix called a Hodge Laplacian, which we generalize to allow higher- and lower-order interactions to have different strengths. Using techniques from algebraic topology, we study how collective dynamics converge to a low-dimensional subspace that corresponds to the homology space of the simplicial complex. We use the Hodge decomposition to show that higher- and lower-order interactions can be optimally balanced to maximally accelerate convergence and that this optimum coincides with a balancing of dynamics on the curl and gradient subspaces. We additionally explore the effects of network topology, finding that consensus over edges is accelerated when two-simplices are well dispersed, as opposed to clustered together.
... Motivated by the great success, we have proposed persistent spectral based machine learning models (PerSpect-ML) and use them in drug design [33,36]. Mathematically, spectral models, including spectral graph theory [11,56], spectral simplicial complex [1,14,23,41] and spectral hypergraph [33], study the topological properties with algebraic tools, including characteristic polynomial, eigenvalues, eigenvectors and other eigenspectrum properties. The spectral information is used for the characterization of biomolecular structures and interactions [33,36]. ...
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Protein–protein interactions (PPIs) play a significant role in nearly all cellular and biological activities. Data-driven machine learning models have demonstrated great power in PPIs. However, the design of efficient molecular featurization poses a great challenge for all learning models for PPIs. Here, we propose persistent spectral (PerSpect) based PPI representation and featurization, and PerSpect-based ensemble learning (PerSpect-EL) models for PPI binding affinity prediction, for the first time. In our model, a sequence of Hodge (or combinatorial) Laplacian (HL) matrices at various different scales are generated from a specially designed filtration process. PerSpect attributes, which are statistical and combinatorial properties of spectrum information from these HL matrices, are used as features for PPI characterization. Each PerSpect attribute is input into a 1D convolutional neural network (CNN), and these CNN networks are stacked together in our PerSpect-based ensemble learning models. We systematically test our model on the two most commonly used datasets, i.e. SKEMPI and AB-Bind. It has been found that our model can achieve state-of-the-art results and outperform all existing models to the best of our knowledge.
... A simplicial complex is a generalization of graphs into their higher-dimensional counterparts. Moreover, spectral graph can be generalized into spectral simplicial complex, which studies the spectral properties of combinatorial Laplacian (or Hodge Laplacian) matrixes [65][66][67][68][69][70][71][72]. ...
Article
Artificial intelligence (AI)-based drug design has great promise to fundamentally change the landscape of the pharmaceutical industry. Even though there are great progress from handcrafted feature-based machine learning models, 3D convolutional neural networks (CNNs) and graph neural networks, effective and efficient representations that characterize the structural, physical, chemical and biological properties of molecular structures and interactions remain to be a great challenge. Here, we propose an equal-sized molecular 2D image representation, known as the molecular persistent spectral image (Mol-PSI), and combine it with CNN model for AI-based drug design. Mol-PSI provides a unique one-to-one image representation for molecular structures and interactions. In general, deep models are empowered to achieve better performance with systematically organized representations in image format. A well-designed parallel CNN architecture for adapting Mol-PSIs is developed for protein-ligand binding affinity prediction. Our results, for the three most commonly used databases, including PDBbind-v2007, PDBbind-v2013 and PDBbind-v2016, are better than all traditional machine learning models, as far as we know. Our Mol-PSI model provides a powerful molecular representation that can be widely used in AI-based drug design and molecular data analysis.
... Cliques in networks are the basis for analysis in terms of simplicial complexes as used in algebraic topology. In network analysis, simplicial complexes [25][26][27] have been used to analyse network geometry 28 , to model structure in temporal networks 29 , investigate synchronization phenomenon 30-33 , social contagion 34 , epidemic spreading 35 , and neuroscience 10,11 . One area where network analysis is less well developed is the temporal evolution of networks. ...
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We study the evolution of networks through ‘triplets’—three-node graphlets. We develop a method to compute a transition matrix to describe the evolution of triplets in temporal networks. To identify the importance of higher-order interactions in the evolution of networks, we compare both artificial and real-world data to a model based on pairwise interactions only. The significant differences between the computed matrix and the calculated matrix from the fitted parameters demonstrate that non-pairwise interactions exist for various real-world systems in space and time, such as our data sets. Furthermore, this also reveals that different patterns of higher-order interaction are involved in different real-world situations. To test our approach, we then use these transition matrices as the basis of a link prediction algorithm. We investigate our algorithm’s performance on four temporal networks, comparing our approach against ten other link prediction methods. Our results show that higher-order interactions in both space and time play a crucial role in the evolution of networks as we find our method, along with two other methods based on non-local interactions, give the best overall performance. The results also confirm the concept that the higher-order interaction patterns, i.e., triplet dynamics, can help us understand and predict the evolution of different real-world systems.
... These methods generally preserve conservation properties and spectral representations of operators, provide a coordinate-free means of prescribing physics on manifolds, and allow handling of the non-trivial null-spaces required in electromagnetics. In topological data analysis, combinatorial Hodge theory has emerged as a tool for analyzing flows on graphs along with their spectral and homological properties, e.g., [46,37,45,8,11,44,58,62]. These techniques are supported by a graph calculus providing generalizations of gradient, curl, and divergence operators admitting interpretation as discrete exterior derivatives. ...
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As traditional machine learning tools are increasingly applied to science and engineering applications, physics-informed methods have emerged as effective tools for endowing inferences with properties essential for physical realizability. While promising, these methods generally enforce physics weakly via penalization. To enforce physics strongly, we turn to the exterior calculus framework underpinning combinatorial Hodge theory and physics-compatible discretization of partial differential equations (PDEs). Historically, these two fields have remained largely distinct, as graphs are strictly topological objects lacking the metric information fundamental to PDE discretization. We present an approach where this missing metric information may be learned from data, using graphs as coarse-grained mesh surrogates that inherit desirable conservation and exact sequence structure from the combinatorial Hodge theory. The resulting data-driven exterior calculus (DDEC) may be used to extract structure-preserving surrogate models with mathematical guarantees of well-posedness. The approach admits a PDE-constrained optimization training strategy which guarantees machine-learned models enforce physics to machine precision, even for poorly trained models or small data regimes. We provide analysis of the method for a class of models designed to reproduce nonlinear perturbations of elliptic problems and provide examples of learning H(div)/H(curl) systems representative of subsurface flows and electromagnetics.
... Popular choices for modelling genuine group interactions include hypergraphs [14][15][16] and simplicial complexes. The latter has opened the doors to the use of algebraic topology in the analysis and study of complex systems [17][18][19][20][21][22][23]. With regard to dynamical processes on higher-order models, several works have attempted to apply social dynamics to either of these structures [22,24,25]. ...
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... [13], has exactly this goal. Interesting applications of algebraic topology tools have been proposed to control systems [14], statistical ranking from incomplete data [15], [16], distributed coverage control of sensor networks [17]- [19], wheeze detection [20]. One of the fundamental tools of TDA is the analysis of persistent homologies extracted from data [21], [22]. ...
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... Then, concepts from algebraic topology, such as homology, have been used to detect holes in sensor networks [9,10]. Distributed algorithms to localize holes in sensor networks using related concepts have been addressed in [11] and in [12]. Recently such methods have been also used for filtering and position estimation in [13,14]. ...
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... Distributed algorithms for the coverage of sensor networks have been developed using homology methods (Tahbaz-Salehi and Jadbabaie, 2010;Yan et al., 2011;Dłotko et al., 2012). A network hole detection, or rather 'fragility of simplicial complexes' based on eigenvalue/eigenvector of combinatorial Laplacian of simplicial complexes is presented in Muhammad and Egerstedt (2006). A distributed randomised scheduling algorithm which does not require accurate location information of the sensors is designed in Liu et al. (2006) to address sensing coverage. ...
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... Several familiar concepts from standard graph theory, and of frequent use in application to social network theory, sociology, and biology have been generalized to simplicial sets. We give the following generalizations of the familiar concepts of degree and adjacency, as detailed in (Muhammad and Egerstedt, 2006). The upper degree of a k-simplex k i X X  is the number of (k+1)-simplices in X of which k i X is a face. ...
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A striking result of Bouc gives the decomposition of the representation of the symmetric group on the homology of the matching complex into irreducibles that are self-conjugate. We show how the combinatorial Laplacian can be used to give an elegant proof of this result. We also show that the spectrum of the Laplacian is integral. 1
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. We show that the combinatorial Laplace operators associated to the boundary maps in a shifted simplicial complex have all integer spectra. We give a simple combinatorial interpretation for the spectra in terms of vertex degree sequences, generalizing a theorem of Merris for graphs. We also conjecture a majorization inequality for the spectra of these Laplace operators in an arbitrary simplicial complex, with equality achieved if and only if the complex is shifted. This generalizes a conjecture of Grone and Merris for graphs. 1. Introduction This paper is about spectra of combinatorial Laplace operators associated to simplicial complexes. We begin with some history. The theory of graph Laplacians goes back to Kirchhoff [19] in his study of electrical networks, and his celebrated matrix-tree theorem (see e.g. [17]). The spectra of graph Laplacians gained attention in the early 1970's after work of Fiedler [10] (and also independent work of Anderson and Morley, and of Kelmans -- see [2...
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A variety of questions in combinatorics lead one to the task of analyzing the topology of a simplicial complex, or a more general cell complex. However, there are few general techniques to aid in this investigation. On the other hand, the subjects of differential topology and geometry are devoted to precisely this sort of problem, except that the topological spaces in question are smooth manifolds. In this paper we show how two standard techniques from the study of smooth manifolds, Morse theory and Bochner’s method, can be adapted to aid in the investigation of combinatorial spaces.
  • M Wachs
  • X Dong
M.Wachs and X. Dong, " Combinatorial Laplacian of the Matching Complex, " Electronic Journal of Combinatorics, Vol. 9, 2002.
  • P Antsaklis
  • A Michel
P. Antsaklis and A. Michel, Linear Systems, Birkhuser, 1997.