WP1 - AI for screening and material search

© A. Maaß, SCAI

We developed tools for generating molecular structures that fulfil some basic criteria right from the start and down-selecting those that would make promising posolyte/negolyte combinations.

  • Overview
  • Llamol: model and notebook to generate compounds satisfying your specifications
  • Redoxfox: a webbased demonstrator executing a screening sequence: test some molecule in SMILES notation  for their basic properties. From the compounds surviving the filtering process, the OCVs for all posolyte-negolyte pairs are available
  • Introduction to underlying methods and usage of above tools: 
  • In more detail:
    • article about machine learning in screening applications
    • article about model for predicting heat of reaction/redox potential
    • preprint article about conditional generation of molecular structures
    • bachelor thesis about "Molecule Generation using a Transformer Model"
  • data
    • small set of experimental redox potentials for organic compounds undergoing 2-electron/2-proton transfer reactions 
    • set of 200 experimentally and computationally  characterized hydrogenation reactions (as proxy for reversible 2-electron/2-proton transfer reactions)  to be released soon

 

more about Virtual Material Design at Fraunhofer SCAI