Ai-driven molecular design for viscosity and film formation
Innovative AI and MD simulation integration to predict and tailor molecule-induced changes in viscosity and film formation for cosmetics and detergents, enabling rapid design of molecules with desired properties.
Overview
This cutting-edge solution integrates Molecular Dynamics (MD) simulations with Artificial Intelligence (AI) to predict and tailor the effects of small molecules on viscosity changes and film formation. By leveraging machine learning models based on statistical descriptors, this approach not only predicts complex molecular interactions but also facilitates the design of molecules with desired properties, expanding into unexplored chemical spaces. This methodology is particularly applicable to the cosmetics and detergent industries, where precise control over product viscosity and film formation is crucial.
Technical specifications
- Molecular Dynamics Simulations: Captures intricate molecular interactions to derive descriptors.
- Artificial Intelligence Models: Utilizes interpretable machine learning to predict viscosity and film formation properties.
- Generative AI Model: Designs new molecules based on desired property profiles, capable of handling approximately 1500 molecules monthly.
- Integration of Computational and Experimental Data: Builds robust models by combining simulation data with partner-provided experimental observations.
Technology readiness level
Currently at TRL 5, this technology has been validated through computational workflows and is undergoing iterative refinement with experimental data. The integration of predictive and generative models ensures reliable and optimized outcomes for industry applications.
About Universita degli Studi di Cagliari
The University of Cagliari is a comprehensive public research university serving Sardinia, combining broad academic depth with applied research and clinical training. Industry collaborates through shared laboratories on campus and in affiliated hospitals, enabling translation from discovery to real-world validation. The university works closely with the region’s science and technology park and innovation agencies, linking companies to prototyping spaces, contract research, internships, and executive education tailored to workforce needs. Research is supported by competitive European programs such as Horizon Europe alongside Italian national and regional funding mechanisms. A dedicated technology transfer office supports IP strategy, licensing, collaboration agreements, and spinout creation.
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