Search Results - chem-based optimization algorithm~

Graph-based molecular Pareto optimisation by Verhellen, Jonas

“… At the same time, open-sourcing of more traditional techniques such as graph-based genetic algorithms for molecular optimisation [Jensen, Chem. Sci…”
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Highly Efficient Resolution-of-Identity Density Functional Theory Calculations on Central and Graphics Processing Units by Kussmann, Jörg, Laqua, Henryk, Ochsenfeld, Christian

“…], which allows for further optimizations that also provide a significant improvement of the corresponding CPU-based algorithm…”
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Illuminating elite patches of chemical space by Verhellen, Jonas, Van den Abeele, Jeriek

“… Based on an open-source, graph-based implementation [J. H. Jensen, Chem. Sci. , 2019, 10 , 3567-3572…”
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Mode-tracking based stationary-point optimization by Bergeler, Maike, Herrmann, Carmen, Reiher, Markus

“…In this work, we present a transition‐state optimization protocol based on the Mode…”
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Crystal Structure Prediction via Basin-Hopping Global Optimization Employing Tiny Periodic Simulation Cells, with Application to Water-Ice by Burnham, Christian J, English, Niall J

“…) a global-optimization algorithm based on the basin-hopping method of Wales et al. (D. J. Wales and J. P. K. Doye, J. Phys. Chem. A 1997, 101, 5111). The algorithm is then applied to the TIP4P model of water…”
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Genetic algorithms-based design and optimization of statistical quality-control procedures by Hatjimihail, A T

“… Genetic algorithms (GAs) offer an alternative, as they do not require knowledge of the objective function to be optimized and can search through large parameter spaces quickly…”
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Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene by Barborini, Matteo, Sorella, Sandro, Guidoni, Leonardo

“… Using the efficient structural optimization method based on renormalization techniques and on adjoint differentiation algorithms recently proposed [Sorella, S.; Capriotti, L. , , 234111…”
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Application of XGBoost algorithm in the optimization of pollutant concentration by Li, Jiangtao, An, Xingqin, Li, Qingyong, Wang, Chao, Yu, Haomin, Zhou, Xinyuan, Geng, Yangli-ao

“… and super parameter optimization, and the optimized simulation of PM2.5 and O3 concentrations in Beijing was then carried out based on the constructed algorithm…”
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Protein tertiary structure prediction using a branch and bound algorithm by Eyrich, Volker A., Standley, Daron M., Felts, Anthony K., Friesner, Richard A.

“… The optimization algorithm, which is based on the αBB method developed by Floudas and coworkers (Costas and Floudas, J Chem Phys 1994;100:1247–1261…”
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Mode-Tracking Based Stationary-Point Optimization by Bergeler, Maike, Herrmann, Carmen, Reiher, Markus

“…In this work, we present a transition-state optimization protocol based on the Mode-Tracking algorithm [J. Chem. Phys. 118 (2003) 1634…”
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