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oai:figshare.com:article/33938102 2026-09-18T17:35:15Z category_1 category_12 category_873 category_46 category_734 category_931 portal_5 item_type_3 month_year_09_2026

<p>Sensitivity of prediction performance (<i>R</i>², LOO-CV) to scoring scheme. All schemes use Random Forest with physicochemical + EOM features. This sensitivity analysis is reported using the earlier LOO-CV protocol as a secondary check; the primary model comparisons reported elsewhere in this manuscript use 10-fold cross-validation repeated over 20 random seeds.</p> Quynh Hoa Truong (25073255) Xuan Khanh Truong (25073258) Biophysics Cell Biology Chemical Sciences not elsewhere classified Immunology Biological Sciences not elsewhere classified Information Systems not elsewhere classified reproducible statistical pattern physicochemical descriptors alone numerical balance point nanocarrier &# 8211 ligand conformational diversity effective microstates marking controlled experimental manipulation 105 gold nanoparticles theoretic descriptor rather theoretic descriptor (), sup >&# 8722 motivates prospective validation flexible surface ligands compact form (< 70 ), whereas descriptor framework (). ligand conformational entropy electrostatic &# 8211 2 </ sup div >< p >< sup switching descriptor framework provides dataset validation uptake (< surface charge bits (< 550 ), 118 ), r </ p </ f </ zeta potential yet nanocarriers widely regarded vitro datasets thermodynamic entropy testable hypothesis strongly associated steric shielding steric contributions primary determinant positively associated gains concentrated entropy regimes critical threshold computable basis cellular uptake <p>Sensitivity of prediction performance (<i>R</i>², LOO-CV) to scoring scheme. All schemes use Random Forest with physicochemical + EOM features. This sensitivity analysis is reported using the earlier LOO-CV protocol as a secondary check; the primary model comparisons reported elsewhere in this manuscript use 10-fold cross-validation repeated over 20 random seeds.</p> 2026-09-18T17:35:01Z Dataset Dataset 10.1371/journal.pone.0358239.t001 https://figshare.com/articles/dataset/_p_Sensitivity_of_prediction_performance_i_R_i_sup_2_sup_LOO-CV_to_scoring_scheme_All_schemes_use_Random_Forest_with_physicochemical_EOM_features_This_sensitivity_analysis_is_reported_using_the_earlier_LOO-CV_protocol_as_a_secondary_check_t/33938102 CC BY 4.0