Implementation of a training set parallel algorithm for an automated fingerprint image comparison system

2002 ◽  
Author(s):  
H.H. Ammar ◽  
Zhouhui Miao
Keyword(s):  
Parallel Algorithm ◽  
Training Set ◽  
Fingerprint Image ◽  
Image Comparison ◽  
Comparison System

Parallel Processing And Fingerprint Image Comparison

1998 ◽  
Vol 18 (2) ◽  
pp. 85-98 ◽  
Author(s):  
H.H. Ammar ◽  
Shangcong Zeng ◽  
Zhouhui Miao
Keyword(s):  
Parallel Processing ◽  
Fingerprint Image ◽  
Image Comparison

Training Set Size and Response Location Effects on Same/Different Judgments in Humans

2011 ◽  
Author(s):  
Jeffrey S. Katz ◽  
John F. Magnotti ◽  
Anthony A. Wright
Keyword(s):  
Training Set ◽  
Response Location ◽  
Set Size

Pathology image-based lung cancer subtyping using deeplearning features and cell-density maps

2020 ◽  
Vol 2020 (10) ◽  
pp. 64-1-64-5
Author(s):  
Mustafa I. Jaber ◽  
Christopher W. Szeto ◽  
Bing Song ◽  
Liudmila Beziaeva ◽  
Stephen C. Benz ◽  
...  
Keyword(s):  
Lung Cancer ◽  
Cell Density ◽  
Majority Voting ◽  
Training Set ◽  
Density Maps ◽  
Color Deconvolution ◽  
Map Generation ◽  
Density Map ◽  
Pathology Image ◽  
Whole Slide Images

In this paper, we propose a patch-based system to classify non-small cell lung cancer (NSCLC) diagnostic whole slide images (WSIs) into two major histopathological subtypes: adenocarcinoma (LUAD) and squamous cell carcinoma (LUSC). Classifying patients accurately is important for prognosis and therapy decisions. The proposed system was trained and tested on 876 subtyped NSCLC gigapixel-resolution diagnostic WSIs from 805 patients – 664 in the training set and 141 in the test set. The algorithm has modules for: 1) auto-generated tumor/non-tumor masking using a trained residual neural network (ResNet34), 2) cell-density map generation (based on color deconvolution, local drain segmentation, and watershed transformation), 3) patch-level feature extraction using a pre-trained ResNet34, 4) a tower of linear SVMs for different cell ranges, and 5) a majority voting module for aggregating subtype predictions in unseen testing WSIs. The proposed system was trained and tested on several WSI magnifications ranging from x4 to x40 with a best ROC AUC of 0.95 and an accuracy of 0.86 in test samples. This fully-automated histopathology subtyping method outperforms similar published state-of-the-art methods for diagnostic WSIs.

Iterative Supervised Principal Component Analysis-Driven Ligand Design for Regioselective Ti-Catalyzed Pyrrole Synthesis

2020 ◽  
Author(s):  
Xin Yi See ◽  
Benjamin Reiner ◽  
Xuelan Wen ◽  
T. Alexander Wheeler ◽  
Channing Klein ◽  
...  
Keyword(s):  
Principal Component Analysis ◽  
De Novo ◽  
Principal Component ◽  
Component Analysis ◽  
Catalyst Design ◽  
Data Driven ◽  
Initial Reaction ◽  
Training Set ◽  
Reaction Conditions ◽  
Component Loadings

<div> <div> <div> <p>Herein, we describe the use of iterative supervised principal component analysis (ISPCA) in de novo catalyst design. The regioselective synthesis of 2,5-dimethyl-1,3,4-triphenyl-1H- pyrrole (C) via Ti- catalyzed formal [2+2+1] cycloaddition of phenyl propyne and azobenzene was targeted as a proof of principle. The initial reaction conditions led to an unselective mixture of all possible pyrrole regioisomers. ISPCA was conducted on a training set of catalysts, and their performance was regressed against the scores from the top three principal components. Component loadings from this PCA space along with k-means clustering were used to inform the design of new test catalysts. The selectivity of a prospective test set was predicted in silico using the ISPCA model, and only optimal candidates were synthesized and tested experimentally. This data-driven predictive-modeling workflow was iterated, and after only three generations the catalytic selectivity was improved from 0.5 (statistical mixture of products) to over 11 (> 90% C) by incorporating 2,6-dimethyl- 4-(pyrrolidin-1-yl)pyridine as a ligand. The successful development of a highly selective catalyst without resorting to long, stochastic screening processes demonstrates the inherent power of ISPCA in de novo catalyst design and should motivate the general use of ISPCA in reaction development. </p> </div> </div> </div>

SAMPL6 Challenge Results from pKa Predictions Based on a General Gaussian Process Model

2018 ◽  
Author(s):  
Caitlin C. Bannan ◽  
David Mobley ◽  
A. Geoff Skillman
Keyword(s):  
Gaussian Process ◽  
Process Model ◽  
Molecular Graph ◽  
Gaussian Process Regression ◽  
Ionization State ◽  
Training Set ◽  
Physiochemical Properties ◽  
Quantile Plots ◽  
Physical And Chemical ◽  
Good Agreement

<div>A variety of fields would benefit from accurate pK<sub>a</sub> predictions, especially drug design due to the affect a change in ionization state can have on a molecules physiochemical properties.</div><div>Participants in the recent SAMPL6 blind challenge were asked to submit predictions for microscopic and macroscopic pK<sub>a</sub>s of 24 drug like small molecules.</div><div>We recently built a general model for predicting pK<sub>a</sub>s using a Gaussian process regression trained using physical and chemical features of each ionizable group.</div><div>Our pipeline takes a molecular graph and uses the OpenEye Toolkits to calculate features describing the removal of a proton.</div><div>These features are fed into a Scikit-learn Gaussian process to predict microscopic pK<sub>a</sub>s which are then used to analytically determine macroscopic pK<sub>a</sub>s.</div><div>Our Gaussian process is trained on a set of 2,700 macroscopic pK<sub>a</sub>s from monoprotic and select diprotic molecules.</div><div>Here, we share our results for microscopic and macroscopic predictions in the SAMPL6 challenge.</div><div>Overall, we ranked in the middle of the pack compared to other participants, but our fairly good agreement with experiment is still promising considering the challenge molecules are chemically diverse and often polyprotic while our training set is predominately monoprotic.</div><div>Of particular importance to us when building this model was to include an uncertainty estimate based on the chemistry of the molecule that would reflect the likely accuracy of our prediction. </div><div>Our model reports large uncertainties for the molecules that appear to have chemistry outside our domain of applicability, along with good agreement in quantile-quantile plots, indicating it can predict its own accuracy.</div><div>The challenge highlighted a variety of means to improve our model, including adding more polyprotic molecules to our training set and more carefully considering what functional groups we do or do not identify as ionizable. </div>

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