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redox flow battery

Publication in Artificial Intelligence Chemistry

Publication in Artificial Intelligence Chemistry

Publication in Artificial Intelligence Chemistry

Our research paper titled RedPred, a machine learning model for the prediction of redox reaction energies of the aqueous organic electrolytes is published in Artificial Intelligence Chemistry. In this study, we present RedPred, an ML model that predicts the redox reaction energies of molecules. RedPred comprises an ensemble of Artificial Neural Networks, Random Forests, and Graph Convolutional Networks, trained using the RedDB database. In addition, we released a user-friendly web tool with open-source code to promote software sustainability and broad use.

Publication in Scientific Data – Nature

Publication in Scientific Data – Nature

Publication in Scientific Data – Nature

At [AMD] we created the RedDB, a database of 31,618 molecules that could potentially be used in future redox-flow batteries. These batteries hold great promise for energy storage. Among other things, we used artificial intelligence and physics-based simulations on supercomputers to identify the molecules’ properties. Today, the results have been published in the Scientific Data journal. In addition, we shared the entire database and source code openly. Lastly, a public news item is available at the DIFFER website.

Publication in Journal of Materials Chemistry A

Publication in Journal of Materials Chemistry A

Publication in Journal of Materials Chemistry A

Using physics-based high-throughput screening that is coupled with machine learning and automated search of material purchasability, we discovered 516 new aza-aromatic compounds that can be used in redox flow batteries for efficient large-scale energy storage. Based on the new findings, we also proposed a molecular engineering strategy in a way to balance the inherent trade-offs among the redox, solubility and chemical stability features of the compounds, all together to improve the efficiency of energy storage. The study is published in Journal of Materials Chemistry A from The Royal Society of Chemistry.