WP1 - AI for screening and material search

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
  •  flyer
  • poster
• 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: 
  • workshop recording
  • slides/instructions
• 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 166 unique, experimentally and computationally  characterized hydrogenation reactions (as proxy for reversible 2-electron/2-proton transfer reactions)  

more about Virtual Material Design at Fraunhofer SCAI