CONQUEST: Conformer-generator via Quantum Electronic Structure Torsions

17 October 2023, Version 2
This content is a preprint and has not undergone peer review at the time of posting.


We present CONQUEST, the first GPU-accelerated conformer search algorithm which uses the Spin-Component-Scaled MP2 level-of-theory. CONQUEST’s global minima outperform competing methods on the GMTKN55 data set, and its top-5 local minima are of a higher quality than those previously reported in literature. Additionally, for medium-sized ligands, CONQUEST is more accurate than competing approaches. Finally, due its GPU acceleration, CONQUEST can find structures within comparable times to semi-empirical methods and can scale to multiple nodes further reducing runtime.


Conformational search
quantum chemistry
genetic algorithm


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