Accelerated lignocellulosic molecule adsorption structure determination

Joakim Jestilä*, Nian Wu, Fabio Priante, Adam Foster

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

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Here, we present a study combining Bayesian optimization structural inference with the machine learning interatomic potential Neural Equivariant Interatomic Potential (NequIP) to accelerate and enable the study of the adsorption of the conformationally flexible lignocellulosic molecules β-d-xylose and 1,4-β-d-xylotetraose on a copper surface. The number of structure evaluations needed to map out the relevant potential energy surfaces are reduced by Bayesian optimization, while NequIP minimizes the time spent on each evaluation, ultimately resulting in cost-efficient and reliable sampling of large systems and configurational spaces. Although the applicability of Bayesian optimization for the conformational analysis of the more flexible xylotetraose molecule is restricted by the sample complexity bottleneck, the latter can be effectively bypassed with external conformer search tools, such as the Conformer-Rotamer Ensemble Sampling Tool, facilitating the subsequent lower-dimensional global minimum adsorption structure determination. Finally, we demonstrate the applicability of the described approach to find adsorption structures practically equivalent to the density functional theory counterparts at a fraction of the computational cost.
Original languageEnglish
Pages (from-to)2297-2312
JournalJournal of Chemical Theory and Computation
Issue number5
Early online date26 Feb 2024
Publication statusPublished - 12 Mar 2024
MoE publication typeA1 Journal article-refereed


  • adsorption behavior
  • Density Functional Theory (DFT)
  • Machine learning (ML)
  • lignocellulosic materials
  • xylose
  • xylotetraose
  • Bayesian optimization
  • BOSS
  • Global optimization


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