Uncovering novel liquid organic hydrogen carriers: a systematic exploration of chemical compound space using cheminformatics and quantum chemical methods

Abstract

We present a comprehensive, in silico-based discovery approach to identifying novel liquid organic hydrogen carrier (LOHC) candidates using cheminformatics methods and quantum chemical calculations.

Emin: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability

“…We validated our computationally tractable version of E min by evaluating a test set of 197 chemical formulas. Our validation set is comprised of technologically relevant molecules from three sources: molecules between 10 and 14 heavy atoms used to validate G4MP2 from Dandu et al, liquid organic hydrogen carrier molecules from Harb et al, and top redoxmers listed in a review by Li et al We assess the quality of E min as a synthesizability predictor by measuring its ability to differentiate isomers from PubChem with the same stoichiometry from molecules generated by Surge . We compute for each chemical formula E min after computing the xTB energy of the MMFF94 geometry for all molecules from PubChem and up to 1 million molecules sampled randomly from those created with Surge.…”

Extrapolation validation (EV): a universal validation method for mitigating machine learning extrapolation risk

“…21–24 Although ML models are still not a complete substitute for expert intuition, 25 they are sufficiently sophisticated to recognize complex patterns beyond the reach of expert intuition to provide decision-making advice for major challenges in science and engineering, as multiple algorithms and different architectures for ML solutions emerge. 26–29…”