Feb 3, 2014 · In the paper, we propose techniques to quantify and study the quality of reliability estimation in a QSAR setting and present a new algorithm to ...
Feb 24, 2014 · Our study includes 20 public QSAR data sets with continuous response and assesses the quality of 10 reliability scoring methods by observing their correlation ...
Feb 3, 2014 · Our study includes 20 public QSAR data sets with continuous response and assesses the quality of 10 reliability scoring methods by observing ...
Assessment of Machine Learning Reliability Methods for Quantifying the Applicability Domain of QSAR Regression Models ... Authors: Marko Toplak; Rok Močnik ...
The problem of the AD assessment is addressed in this work. The work introduces the methodology for the AD assessment and conveys a comprehensive benchmarking ...
Oct 24, 2018 · The results have shown the excellent ability of both indexes to predict outliers and the applicability domain of the QSAR classification models.
Missing: Quantifying | Show results with:Quantifying
May 28, 2024 · For chemoinformatic tasks, the applicability domain (AD) is commonly defined as follows: “The applicability domain of a (Q)SAR model is the ...
We present results from two machine learning (ML) modeling studies to adequately predict various species' solubility using data for over 8400 compounds.
Nov 1, 2024 · This study focuses on the Applicability Domain (AD) problem in machine learning models, crucial for understanding the limitations and validity ...
Assessment of Machine Learning Reliability Methods for. Quantifying the Applicability Domain of QSAR Regression Models. J Chem Inf Model. 2014 Feb 24;54(2): ...