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CompBat focuses on discovering new materials for flow batteries using machine learning and high-throughput screening. The project aims to identify bio-inspired organic compounds that enhance battery performance and stability through advanced computational and experimental methods.
CompBat will focus on developing tools for discovery of new prospective candidates for next generation flow batteries, based on machine learning assisted high-throughput screening.
Density functional theory calculations will be used to obtain data on solubilities and redox potentials of different molecules, and machine learning methods are used to develop high-throughput screening tools based on the obtained data.
The results of the high-throughput screening are validated with experimental resul…
AALTO KORKEAKOULUSAATIO SR
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