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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 166 unique, experimentally and computationally characterized hydrogenation reactions (as proxy for reversible 2-electron/2-proton transfer reactions)
- small set of experimental redox potentials for organic compounds undergoing 2-electron/2-proton transfer reactions
more about Virtual Material Design at Fraunhofer SCAI