Martin Horsch

Pavel Iakovets, Liyanapathiranage Sudeepika Wajirakumari Samarathunga, Martin Thomas Horsch et al.

Counterfactual explanations explain machine learning predictions by identifying minimal input changes that would alter a model's decision. Although many existing methods successfully generate prediction-changing alternatives, they often produce unrealistic or infeasible recommendations due to a lack of explicit mechanisms for incorporating domain knowledge and intervention constraints. Neuro-symbolic AI offers a promising direction by combining data-driven predictive models with symbolic reasoning capable of representing human-understandable rules and feasible actions. This paper presents PACE, a modular neuro-symbolic framework for generating feasibility-aware counterfactual explanations. The framework separates prediction and reasoning into two components: a neural predictive model for classification and a symbolic reasoning layer that enforces domain-specific constraints during counterfactual generation. By explicitly modeling feasible interventions, the framework produces explanations consistent with domain knowledge while remaining interpretable and actionable. The approach is model-agnostic and adaptable to domains requiring realistic decision support. A case study is conducted on the Adult Income dataset, combining a multilayer perceptron classifier with Answer Set Programming (ASP) rules encoding feasible modifications to education, occupation, and working hours while preserving immutable attributes. Results highlight the trade-off between counterfactual validity and plausibility and show that symbolic constraints yield explanations that better satisfy domain-specific feasibility requirements, illustrating the potential of neuro-symbolic methods for transparent, feasibility-aware counterfactual explanation in explainable AI.

Fadi Al Machot, Martin Thomas Horsch, Habib Ullah

Growing concerns over the lack of transparency in AI, particularly in high-stakes fields like healthcare and finance, drive the need for explainable and trustworthy systems. While Large Language Models (LLMs) perform exceptionally well in generating accurate outputs, their "black box" nature poses significant challenges to transparency and trust. To address this, the paper proposes the TranspNet pipeline, which integrates symbolic AI with LLMs. By leveraging domain expert knowledge, retrieval-augmented generation (RAG), and formal reasoning frameworks like Answer Set Programming (ASP), TranspNet enhances LLM outputs with structured reasoning and verification.This approach strives to help AI systems deliver results that are as accurate, explainable, and trustworthy as possible, aligning with regulatory expectations for transparency and accountability. TranspNet provides a solution for developing AI systems that are reliable and interpretable, making it suitable for real-world applications where trust is critical.

Fadi Al Machot, Martin Thomas Horsch, Habib Ullah

This paper presents a hybrid methodology that enhances the training process of deep learning (DL) models by embedding domain expert knowledge using ontologies and answer set programming (ASP). By integrating these symbolic AI methods, we encode domain-specific constraints, rules, and logical reasoning directly into the model's learning process, thereby improving both performance and trustworthiness. The proposed approach is flexible and applicable to both regression and classification tasks, demonstrating generalizability across various fields such as healthcare, autonomous systems, engineering, and battery manufacturing applications. Unlike other state-of-the-art methods, the strength of our approach lies in its scalability across different domains. The design allows for the automation of the loss function by simply updating the ASP rules, making the system highly scalable and user-friendly. This facilitates seamless adaptation to new domains without significant redesign, offering a practical solution for integrating expert knowledge into DL models in industrial settings such as battery manufacturing.

Martin Thomas Horsch, Silvia Chiacchiera, Björn Schembera et al.

The European Materials and Modelling Ontology (EMMO) has recently been advanced in the computational molecular engineering and multiscale modelling communities as a top-level ontology, aiming to support semantic interoperability and data integration solutions, e.g., for research data infrastructures. The present work explores how top-level ontologies that are based on the same paradigm - the same set of fundamental postulates - as the EMMO can be applied to models of physical systems and their use in computational engineering practice. This paradigm, which combines mereology (in its extension as mereotopology) and semiotics (following Peirce's approach), is here referred to as mereosemiotics. Multiple conceivable ways of implementing mereosemiotics are compared, and the design space consisting of the possible types of top-level ontologies following this paradigm is characterized.

Martin Thomas Horsch, Silvia Chiacchiera, Michael A. Seaton et al.

The Virtual Materials Marketplace (VIMMP) project, which develops an open platform for providing and accessing services related to materials modelling, is presented with a focus on its ontology development and data technology aspects. Within VIMMP, a system of marketplace-level ontologies is developed to characterize services, models, and interactions between users; the European Materials and Modelling Ontology (EMMO) is employed as a top-level ontology. The ontologies are used to annotate data that are stored in the ZONTAL Space component of VIMMP and to support the ingest and retrieval of data and metadata at the VIMMP marketplace frontend.

M. T. Horsch, C. Niethammer, G. Boccardo et al.

By introducing a common representational system for metadata that describe the employed simulation workflows, diverse sources of data and platforms in computational molecular engineering, such as workflow management systems, can become interoperable at the semantic level. To achieve semantic interoperability, the present work introduces two ontologies that provide a formal specification of the entities occurring in a simulation workflow and the relations between them: The software ontology VISO is developed to represent software packages and their features, and OSMO, an ontology for simulation, modelling, and optimization, is introduced on the basis of MODA, a previously developed semi-intuitive graph notation for workflows in materials modelling. As a proof of concept, OSMO is employed to describe a use case of the TaLPas workflow management system, a scheduler and workflow optimizer for particle-based simulations.