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Title:
Fuzzy Order-Theoretic Models for Molecular Structures Based on Property-Induced Posets with Connections to Baer Semigroups
Authors:
Ramanuja Rao Kotti ORCID iD 0000-0001-8577-159X
Clyde Puilingi ORCID iD 0009-0001-8908-7004
Volume
97
Issue
1
Year
2027
Pages
259-309
Abstract

In chemical systems, molecular properties such as electronegativity are often subject to uncertainty due to environmental fluctuations, measurement errors, or intrinsic variability. Fuzzy set theory provides a framework to model such uncertainties, allowing chemical descriptors to be expressed as degrees of membership rather than fixed values. This paper develops a rigorous order-theoretic framework for studying fuzzy structures arising from property-induced partially ordered sets (posets) in molecular systems. By extending classical poset theory through fuzzy relations, we formalize graded comparability and inclusion principles that naturally occur in chemical and molecular structures. The proposed approach preserves essential order-theoretic properties while allowing flexible representation of uncertainty.

We further establish a connection between fuzzy molecular relations and abstract algebra by mapping these relations onto Baer \( * \)-semigroups, algebraic structures with zero elements and idempotent-generated annihilators. We present a structure theorem for finite Baer \( * \)-semigroups, develop an \( O(n^3) \) recognition algorithm, and prove categorical completeness and cocompleteness. Applications to functional group classification, reaction mechanism modeling, stereochemistry, pharmacophore analysis, and QSAR enhancement demonstrate the practical utility of the framework. Illustrative examples show that the fuzzy poset approach captures resonance effects and stereochemical hierarchies, providing a unified mathematical tool for chemical informatics that bridges computational chemistry and abstract algebra.