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algorithm python » algorithm within (Expand Search), algorithms within (Expand Search), algorithm both (Expand Search)
algorithm steps » algorithm shows (Expand Search), algorithm models (Expand Search)
python function » protein function (Expand Search)
algorithm wave » algorithm based (Expand Search), algorithm where (Expand Search), algorithm a (Expand Search)
steps function » step function (Expand Search), its function (Expand Search), cep function (Expand Search)
wave function » rate function (Expand Search), a function (Expand Search), gene function (Expand Search)
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State Preparation in Quantum Algorithms for Fragment-Based Quantum Chemistry
Published 2024“…The localized active space–unitary coupled cluster (LAS–UCC) algorithm iteratively loads a fragment-based multireference wave function onto a quantum computer. …”
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BOFdat Step 3: Identifying species-specific metabolic end goals.
Published 2019“…<p>(A) After Step 3, the entire weight of the cell is accounted for by BOFdat. …”
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A Genetic Algorithm Approach for Compact Wave Function Representations in Spin-Adapted Bases
Published 2025Subjects: -
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Python-Based Algorithm for Estimating NRTL Model Parameters with UNIFAC Model Simulation Results
Published 2025“…This algorithm conducts a series of procedures: (1) fragmentation of the molecules into functional groups from SMILES, (2) calculation of activity coefficients under predetermined temperature and mole fraction conditions by employing universal quasi-chemical functional group activity coefficient (UNIFAC) model, and (3) regression of NRTL model parameters by employing UNIFAC model simulation results in the differential evolution algorithm (DEA) and Nelder–Mead method (NMM). …”
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Multinode Multi-GPU Two-Electron Integrals: Code Generation Using the Regent Language
Published 2022Subjects: -
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<b>Opti2Phase</b>: Python scripts for two-stage focal reducer
Published 2025“…</li></ul><p dir="ltr">The scripts rely on the following Python packages. Where available, repository links are provided:</p><ol><li><b>NumPy</b>, version 1.22.1</li><li><b>SciPy</b>, version 1.7.3</li><li><b>PyGAD</b>, version 3.0.1 — https://pygad.readthedocs.io/en/latest/#</li><li><b>bees-algorithm</b>, version 1.0.2 — https://pypi.org/project/bees-algorithm</li><li><b>KrakenOS</b>, version 1.0.0.19 — https://github.com/Garchupiter/Kraken-Optical-Simulator</li><li><b>matplotlib</b>, version 3.5.2</li></ol><p dir="ltr">All scripts are modular and organized to reflect the design stages described in the manuscript.…”
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