Search alternatives:
bayesian optimization » based optimization (Expand Search)
protein optimization » process optimization (Expand Search), property optimization (Expand Search), driven optimization (Expand Search)
based protein » capsid protein (Expand Search), based proteomics (Expand Search)
task bayesian » a bayesian (Expand Search), art bayesian (Expand Search), pac bayesian (Expand Search)
lines based » lens based (Expand Search), genes based (Expand Search), lines used (Expand Search)
binary task » binary mask (Expand Search)
bayesian optimization » based optimization (Expand Search)
protein optimization » process optimization (Expand Search), property optimization (Expand Search), driven optimization (Expand Search)
based protein » capsid protein (Expand Search), based proteomics (Expand Search)
task bayesian » a bayesian (Expand Search), art bayesian (Expand Search), pac bayesian (Expand Search)
lines based » lens based (Expand Search), genes based (Expand Search), lines used (Expand Search)
binary task » binary mask (Expand Search)
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Distribution of Bound Conformations in Conformational Ensembles for X‑ray Ligands Predicted by the ANI-2X Machine Learning Potential
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). …”
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Distribution of Bound Conformations in Conformational Ensembles for X‑ray Ligands Predicted by the ANI-2X Machine Learning Potential
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). …”
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