Graph-Based Modeling and Molecular Dynamics for Properties Predictions

Electrochemical processes utilize a semipermeable membrane to selectively separate species based on their charge and size. ​



CEM: Cation Exchange Membrane, allows positively charged ions (cations) to pass through while blocking negatively charged ions (anions). ​

AEM: Anion Exchange Membrane, allows negatively charged ions (anions) to pass through while blocking positively charged ions (cations).

Materials design play a major role in process performance.
Molecular scale knowledge could enable intelligent designs.

Process Optimization
Graph-Based Modeling
       
Generative AI-Driven Molecular Design

Generative AI-driven molecular design focuses on the use of AI to create molecules with specific and enhanced properties, opening new frontiers in chemical and material innovation. In the PSE group, we are leveraging generative AI to design molecules tailored for applications, including surfactants with optimized properties like low critical micelle concentration (CMC). By incorporating advanced algorithms such as reinforcement learning, we aim to generate molecules with superior individual properties and achieve multi-property optimization.​

Our work seeks to refine molecular design processes, providing solutions for complex challenges that require the simultaneous enhancement of multiple molecular attributes. This approach enables us to not only meet specific performance criteria but also explore new classes of compounds that can push the boundaries of current material capabilities.​

Similar to advancements in multi-scale modelling, which integrates physical and chemical phenomena across different spatial and temporal scales, our generative AI-driven molecular design holds the potential to revolutionize areas such as nanotechnology, product design, and large-scale industrial applications. The PSE group continues to explore the synergy between AI, molecular design, and optimization, contributing to fields ranging from sustainable materials development to process efficiency improvement.

Generative AI
Generative AI
       
Geaux Alumni