Robust and efficient reranking in crystal structure prediction: a data driven method for real-life molecules
CrystEngComm 26 (2024)
We accelerate a key step in crystal structure prediction (CSP) workflows using machine learning and report its robustness on a wide array of pharmaceutical molecules. The speedup achieved by our…
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@article{Anelli_2024, title={Robust and efficient reranking in crystal structure prediction: a data driven method for real-life molecules}, volume={26}, ISSN={1466-8033}, url={http://dx.doi.org/10.1039/D4CE00752B}, DOI={10.1039/d4ce00752b}, number={41}, journal={CrystEngComm}, publisher={Royal Society of Chemistry (RSC)}, author={Anelli, Andrea and Dietrich, Hanno and Ectors, Philipp and Stowasser, Frank and Bereau, Tristan and Neumann, Marcus and van den Ende, Joost}, year={2024}, pages={5845–5849} }
