Contributions
Advancements in Materials Modelling
Active Learning of Physics Aware Potentials for Nanostructured Systems: Application in Gas Sensing
Benchmarking Adsorption Energetics and Reaction Mechanisms: Insights in Water–Carbon and H–Si Interfaces
Development and Application of an FMO-based Non-Empirical Scheme for χ Parameter Evaluation
Fatigue Benchmark Repository – FABER (CA23109)
Graph Neural Network-Based Surrogate Model of Hot Stamping Finite Element Simulations
Hybrid Modeling of Mixed Perovskite Oxides with Gaussian Process Regression: Overcoming Data Scarcity
Li ion diffusion in solid electrolyte analyzed using deep generative models
Modelling of hydrogen-induced ductility loss in titanium-based hydrogen storage
Mesoscopic Water Model Polarisation: Knowledge in extending apolar CG water models to meet the needs for simulations of highly ionic electrolyte solutions in Redox Flow Batteries
Software
Enhancing Data Acquisition in Manufacturing: LLMs for Effective Material Property Databases
MaMMoS-MAgneticMultiscale MOdelling Suite
Multiphysics and Multiscale Integration with AI for Polymer Process Optimization in the DiMAT EU Project
PIONEER: An open innovation platform for optimising for optimising production systems by combining product development, virtual engineering workflows and production data
Reproducible workflows with Jupyter: case study in materials simulation
Adoption in Industrial Ecosystems
Deep Transformers for Analysing Industrial Steelmaking Data
D-STANDART: Upgrading Materials Characterization for Composite Structures
CuspAI: AI-Driven Material Science
Driving Digital Transformation in Advanced Materials: The DiMAT Project’s Open Innovation Approach