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We propose a framework using normalizing-flow based models, SELF-Referencing Embedded Strings, and multi-objective optimization that efficiently generates small molecules. With an initial training set of only 100 small molecules, FastFlows…

Chemical Physics · Physics 2022-02-01 Nathan C. Frey , Vijay Gadepally , Bharath Ramsundar

A filtration over a simplicial complex $K$ is an ordering of the simplices of $K$ such that all prefixes in the ordering are subcomplexes of $K$. Filtrations are at the core of Persistent Homology, a major tool in Topological Data Analysis.…

Computational Geometry · Computer Science 2018-02-06 Jean-Daniel Boissonnat , Karthik C. S.

We introduce an algorithm for computing closure systems derived from a family of implications on a set. Semilattices presentations are explored and used in conjunction with the algorithm to compute various types of lattices freely generated…

Combinatorics · Mathematics 2010-04-26 Jean Yves Semegni , Marcel Wild

Closed-form generating functions for counting one-face rooted hypermaps with a known number of darts by number of vertices and edges is found, using matrix integral expressions relating to the reduced density operator of a bipartite quantum…

Combinatorics · Mathematics 2015-01-28 Jacob P. Dyer

The barcode of a filtration and its representative cycles encode rich information often useful in data analysis. However, obtaining them can be computationally expensive. Therefore, it is useful to have methods that update them if the…

Algebraic Topology · Mathematics 2026-04-07 Barbara Giunti , Jānis Lazovskis

We address here the problem of generating random graphs uniformly from the set of simple connected graphs having a prescribed degree sequence. Our goal is to provide an algorithm designed for practical use both because of its ability to…

Networking and Internet Architecture · Computer Science 2007-05-23 Fabien Viger , Matthieu Latapy

Inspired by Rumin's work on a subcomplex in sub-Riemannian manifolds which is cohomologically equivalent to the de Rham complex, we present a more general construction that produces subcomplexes from any filtered cochain complex of finite…

Differential Geometry · Mathematics 2025-10-13 Erlend Grong , Francesca Tripaldi

We rely on the framework of Morse sequences to enable the direct computation of gradient vector fields on simplicial complexes. A Morse sequence is a filtration from a subcomplex $L$ to a complex $K$ via elementary expansions and fillings,…

Discrete Mathematics · Computer Science 2025-09-09 Gilles Bertrand , Laurent Najman

Shift registers/Primitive polynomials find applications in various branches of Mathematics, Coding Theory and Cryptography. Matrix analogues of primitive polynomials do exist. In this paper, an algorithmic approach to generating all such…

Group Theory · Mathematics 2007-05-23 Piyasi Choudhury

Computational analysis with the finite element method requires geometrically accurate meshes. It is well known that high-order meshes can accurately capture curved surfaces with fewer degrees of freedom in comparison to low-order meshes.…

Mathematical Software · Computer Science 2024-01-30 Ketan Mittal , Veselin A. Dobrev , Patrick Knupp , Tzanio Kolev , Franck Ledoux , Claire Roche , Vladimir Z. Tomov

The path tracing method generates incoherent rays by randomly sampling directions. This randomness makes it unsuitable for modern processor architectures that rely on coherence to achieve optimal performance. Many efforts have been made to…

Graphics · Computer Science 2023-10-12 Fengqi Liu , Zaonan Tan , Weilai Xiang , Chenhao Lu , Dan Li , Xu Gong , Yulong Shi , Songnan Shi , Qilong Kou , Bo Hu

Motivated by applications in Topological Data Analysis, we consider decompositions of a simplicial complex induced by a cover of its vertices. We study how the homotopy type of such decompositions approximates the homotopy of the simplicial…

Algebraic Topology · Mathematics 2020-02-11 Wojciech Chacholski , Alvin Jin , Martina Scolamiero , Francesca Tombari

The computation of Vietoris-Rips persistence barcodes is both execution-intensive and memory-intensive. In this paper, we study its computational structure and identify several unique mathematical properties and algorithmic opportunities…

Computational Geometry · Computer Science 2026-03-30 Simon Zhang , Mengbai Xiao , Hao Wang

Persistent homology has emerged as a novel tool for data analysis in the past two decades. However, there are still very few shapes or even manifolds whose persistent homology barcodes (say of the Vietoris-Rips complex) are fully known.…

Metric Geometry · Mathematics 2018-07-31 Henry Adams , Samir Chowdhury , Adam Quinn Jaffe , Bonginkosi Sibanda

We describe a semi-structured method for the generation of high-order hybrid meshes suited for the simulation of high Reynolds number flows. This is achieved through the use of highly stretched elements in the viscous boundary layers near…

In a $k$-critical bifiltration, every simplex enters along a staircase with at most $k$ steps. Examples with $k>1$ include degree-Rips bifiltrations and models of the multicover bifiltration. We consider the problem of converting a…

Algebraic Topology · Mathematics 2026-03-24 Ulrich Bauer , Tamal K. Dey , Michael Kerber , Florian Russold , Matthias Söls

The paper introduces the sweeping preconditioner, which is highly efficient for iterative solutions of the variable coefficient Helmholtz equation including very high frequency problems. The first central idea of this novel approach is to…

Numerical Analysis · Mathematics 2010-08-04 Björn Engquist , Lexing Ying

In the preprocessing framework for dealing with uncertain data, one is given a set of regions that one is allowed to preprocess to create some auxiliary structure such that when a realization of these regions is given, consisting of one…

Data Structures and Algorithms · Computer Science 2026-01-28 Maarten Löffler , Benjamin Raichel

We present a new model which represents data as a mixture of simplices. Simplices are geometric structures that generalize triangles. We give a simple geometric understanding that allows us to learn a simplicial structure efficiently. Our…

Computer Vision and Pattern Recognition · Computer Science 2014-12-15 Chunyu Wang , John Flynn , Yizhou Wang , Alan L. Yuille

We introduce a new flavor of functor cocalculus, called \emph{poset cocalculus}, as a tool for studying approximations in topological data analysis. Given a functor from a distributive lattice to a model category, poset cocalculus produces…

Algebraic Topology · Mathematics 2025-10-08 Bjørnar Gullikstad Hem