As an alternative to the QikProp model, which is based on the commercial Schrödinger software, an additional regression model was derived. This model is based solely on descriptors of the open-source descriptor calculation package PaDEL-Descriptor (Yap, 2011). Since PaDEL provides descriptors in an overwhelming quantity (863 descriptors), a first approach of selecting a feasible combination of ...

Table ESI1 List of top 20 molecular descriptors and the corresponding regression coefficient (RC) associated with promoting (positive RC) or preventing (negative RC) a particular defect for PLS models describing the total number of defects. Descriptors prefixed with ‘∆’ relate to the difference in the molecular descriptor of the monomer components, whereas non-prefixed descriptors relate to the...

We propose in this paper a new matching and indexing method of shapes. Models of objects silhouettes are stored in the database using their textual descriptors. As we will see, XLWDOS descriptors are sensitive to noise. We propose a “reduction technique” to process noisy shapes and match corresponding XLWDOS descriptors using only “textual transformations”. The matching algorithm we propose is ...

QUESTIONS Are volunteered and endorsed descriptors of recalled breathlessness consistent with descriptors of exercise-induced breathlessness? Are volunteered and endorsed descriptors of exercise-induced breathlessness consistent? DESIGN Within-participant, repeated measures, experimental study. PARTICIPANTS 57 people with symptomatic chronic respiratory disease aged 71 years. INTERVENTION...

In this work we have investigated the use of color descriptors to automatically locate the color target in the scene. Three different local descriptors have been tested. These descriptors are then used to return multiple localization hypotheses and a geometrical and appearance validation are introduced to select the most feasible pose. The experimental results on a public dataset of RAW images ...

We present a method to measure the relative importance of the descriptors present in a QSAR model developed with a computational neural network (CNN). The approach is based on a sensitivity analysis of the descriptors. We tested the method on three published data sets for which linear and CNN models were previously built. The original work reported interpretations for the linear models, and we ...

Phenolic Schiff bases are known as powerful antioxidants. To select the electronic, 2D and 3D descriptors responsible for the free radical scavenging ability of a series of 30 phenolic Schiff bases, a set of molecular descriptors were calculated by using B3P86 (Becke's three parameter hybrid functional with Perdew 86 correlation functional) combined with 6-31 + G(d,p) basis set (i.e., at the B3...

Human body movements and postures carry emotion-specific information. On the basis of this motivation, the objective of this study is to analyze this information in the spatial and temporal structure of the motion capture data and extract features that are indicative of certain emotions in terms of affective state descriptors. Our contribution comprises identifying the directly or indirectly re...

Recently Trajectory-pooled Deep-learning Descriptors were shown to achieve state-of-the-art human action recognition results on a number of datasets. This paper improves their performance by applying rank pooling to each trajectory, encoding the temporal evolution of deep learning features computed along the trajectory. This leads to Evolution-Preserving Trajectory (EPT) descriptors, a novel ty...

Methods from computational topology are becoming more and more popular in computer vision and have shown to improve the state-of-the-art in several tasks. In this paper, we investigate the applicability of topological descriptors in the context of 3D surface analysis for the classification of different surface textures. We present a comprehensive study on topological descriptors, investigate th...