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Polymorphism, the ability of a compound to crystallize in multiple distinct structures, plays a vital role in determining the physical, chemical, and functional properties of materials. Accurate identification and prediction of polymorphic…

Materials Science · Physics 2025-08-15 Sourin Dey , Nicholas Miklaucic , Sadman Sadeed Omee , Rongzhi Dong , Lai Wei , Qinyang Li , Nihang Fu , Jianjun Hu

Faces play a central role in the combinatorial and computational aspects of polyhedra. In this paper, we present the first formalization of faces of polyhedra in the proof assistant Coq. This builds on the formalization of a library…

Logic in Computer Science · Computer Science 2023-06-22 Xavier Allamigeon , Ricardo D. Katz , Pierre-Yves Strub

Incorporating known symmetries in data into machine learning models has consistently improved predictive accuracy, robustness, and generalization. However, achieving exact invariance to specific symmetries typically requires designing…

Machine Learning · Computer Science 2026-03-03 Cindy Y. Zhang , Elif Ertekin , Peter Orbanz , Ryan P. Adams

We suggest new modification (we call it a noise reduction procedure) for Steinhardt parameters which are often used for detecting crystalline structures in computer simulation of solids and soft matter systems. We have also developed a new…

Computational Physics · Physics 2024-04-25 Evgeniia Filimonova , Viktor Ivanov , Timur Shakirov

In this note we give a simple unifying proof of the undecidability of several diagrammatic properties of term rewriting systems that include: local confluence, strong confluence, diamond property, subcommutative property, and the existence…

Logic in Computer Science · Computer Science 2019-10-22 António Malheiro , Paulo Guilherme Santos

Symmetric monoidal theories (SMTs) generalise algebraic theories in a way that make them suitable to express resource-sensitive systems, in which variables cannot be copied or discarded at will. In SMTs, traditional tree-like terms are…

Logic in Computer Science · Computer Science 2022-09-16 Filippo Bonchi , Fabio Gadducci , Aleks Kissinger , Pawel Sobocinski , Fabio Zanasi

This paper provides a combinatorial characterisation for generic forced symmetric rigidity of bar-joint frameworks in the Euclidean plane that are symmetric with respect to the orientation-reversing wallpaper group…

Combinatorics · Mathematics 2025-02-21 Jack Esson , Eleftherios Kastis , Bernd Schulze

We give a purely combinatorial proof of the positivity of the stabilized forms of the generalized exponents associated to each classical root system. In finite type A_{n-1}, we rederive the description of the generalized exponents in terms…

Representation Theory · Mathematics 2018-01-03 Cedric Lecouvey , Cristian Lenart

We define and study an action of the symmetric group on the Yokonuma--Hecke algebra. This leads to the definition of two classes of algebras. The first one is connected with the image of the algebra of the braid group inside the…

Representation Theory · Mathematics 2019-06-18 N. Jacon , L. Poulain d'Andecy

In recent years, the realm of crystalline materials has witnessed a surge in the development of generative models, predominantly aimed at the inverse design of crystals with tailored physical properties. However, spatial symmetry, which…

Computational Physics · Physics 2024-10-31 Baoning Wang , Zhiyuan Xu , Zhiyu Han , Qiwen Nie , Hang Xiao , Gang Yan

In the context of varieties of representations of arbitrary quivers, possibly carrying loops, we define a generalization of Lusztig Lagrangian subvarieties. From the combinatorial study of their irreducible components arises a structure…

Representation Theory · Mathematics 2019-02-20 Tristan Bozec

Monoids generated by elements of order two appear in numerous places in the literature. For example, Coxeter reflection groups in geometry, Kuratowski monoids in topology, various monoids generated by regular operations in language theory…

Group Theory · Mathematics 2024-02-02 Pascal Caron , Jean-Gabriel Luque , Bruno Patrou

We give a method to prove confluence of term rewriting systems that contain non-terminating rewrite rules such as commutativity and associativity. Usually, confluence of term rewriting systems containing such rules is proved by treating…

Logic in Computer Science · Computer Science 2015-07-01 Takahito Aoto , Yoshihito Toyama

We establish a formal correspondence between resource calculi an appropriate linear multicategories. We consider the cases of (symmetric) representable, symmetric closed and autonomous multicategories. For all these structures, we prove…

Logic in Computer Science · Computer Science 2023-07-28 Federico Olimpieri

Using methods of homological algebra, we obtain an explicit crystal isomorphism between two realizations of crystal bases of the lower part of the quantized enveloping algebra of (almost all) finite dimensional simply-laced Lie algebras.…

Representation Theory · Mathematics 2015-07-21 Bea Schumann

This paper is addressed to logicians not familiar with category theory. It gives a new proof of coherence for symmetric monoidal closed categories, proven by Kelly and Mac Lane in early 1970s. We find this result of great importance for…

Logic · Mathematics 2024-02-05 Zoran Petric , Mladen Zekic

There are two parts to this work, which are largely independent. The first consists of a series of results concerning the crystal commutor of Henriques and Kamnitzer. We first describe the relationship between the crystal commutor and…

Quantum Algebra · Mathematics 2008-05-08 Peter Tingley

We introduce a computational method to optimize target physical properties in the full configuration space regarding atomic composition, chemical stoichiometry, and crystal structure. The approach combines the universal potential of the…

Materials Science · Physics 2025-03-03 Guanjian Cheng , Xin-Gao Gong , Wan-Jian Yin

I motivate a variation (due to K. Szlach\'{a}nyi) of monoidal categories called skew-monoidal categories where the unital and associativity laws are not required to be isomorphisms, only natural transformations. Coherence has to be…

Logic in Computer Science · Computer Science 2014-08-26 Tarmo Uustalu

Recently the third named author defined a 2-parametric family of groups $G_n^k$ \cite{gnk}. Those groups may be regarded as a certain generalisation of braid groups. Study of the connection between the groups $G_n^k$ and dynamical systems…

Geometric Topology · Mathematics 2019-07-01 Denis Fedoseev , Andrey Karpov , Vassily Manturov