High-throughput computational {studies|research} for discovery of metal-organic frameworks (MOFs) for separations and storage applications are {often|frequently|usually|typically|generally|normally} {limited|restricted} by the {costs|expenses|fees|charges} of computing thermodynamic quantities, with {recent|current} {studies|research} reliant ab initio {results|outcomes|final results|benefits} {for a|to get a|for any} narrow {selection of|choice of|collection of} MOFs and empirical force-field {methods|techniques|strategies|approaches|procedures|solutions} for {larger|bigger} selections. {Here|Right here}, we conduct a proof-of-concept study {using|utilizing|making use of|employing|working with|applying} Bayesian optimization on CH4 uptake capacity of hypothetical MOFs for an {existing|current} dataset (Wilmer et al, Nature Chem. 2012, {4|four}, 83). We show that {less|much less|significantly less} than 0.1% {of the|from the|in the|on the|with the|of your} database {needs|requirements|wants|demands|desires|requires} {to be|to become} screened with our Bayesian optimization {approach|method|strategy} to recover the {top|leading|best|prime|top rated|major} candidate MOFs. This opens the possibility of {efficient|effective} screening of MOF databases {using|utilizing|making use of|employing|working with|applying} {accurate|correct|precise} ab-initio calculations for future adsorption {studies|research} on a minimal subset of MOFs. {Furthermore|Moreover|In addition|Additionally}, Bayesian optimization {and the|and also the|as well as the|along with the|plus the} surrogate model presented {here|right here} can {offer|provide|supply|offer you|present|give} interpretable material {design|style|design and style} insights and our framework {will be|will probably be|will likely be|is going to be|might be|are going to be} applicable {in the|within the|inside the} context of other target properties. 1166831-45-3 site 3-Bromo-1H-pyrazol-5-amine site PMID:23805407
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