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Research
  • Structure search for organic/inorganic interfaces
  • Structure search for solids
  • Molecular conformer search
  • Optimizing experimental procedures

Optimizing experimental procedures

Surrogate models of experimental outcomes allow to infer the experimental conditions that produce optimal results.

Machine learning as a tool to engineer microstructures: Morphological prediction of tannin-based colloids using Bayesian surrogate models

S-A Jin et al., MRS Bulletin 47, 29 (2022)

Machine Learning Optimization of Lignin Properties in Green Biorefineries

J. Löfgren et al., ACS Sustainable Chem. Eng. 10, 29, 9469 (2022)

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