Showing 21 - 40 results of 45 for search '(( binary basic model optimization algorithm ) OR ( lines based global optimization algorithm ))', query time: 0.56s Refine Results
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    Distribution of Bound Conformations in Conformational Ensembles for X‑ray Ligands Predicted by the ANI-2X Machine Learning Potential by Fengyang Han (14613218)

    Published 2023
    “…In this study, we systematically studied the energy distribution of bioactive conformations of small molecular ligands in their conformational ensembles using ANI-2X, a machine learning potential, in conjunction with one of our recently developed geometry optimization algorithms, known as a conjugate gradient with backtracking line search (CG-BS). …”
  20. 40

    Distribution of Bound Conformations in Conformational Ensembles for X‑ray Ligands Predicted by the ANI-2X Machine Learning Potential by Fengyang Han (14613218)

    Published 2023
    “…In this study, we systematically studied the energy distribution of bioactive conformations of small molecular ligands in their conformational ensembles using ANI-2X, a machine learning potential, in conjunction with one of our recently developed geometry optimization algorithms, known as a conjugate gradient with backtracking line search (CG-BS). …”