In computer-aided diagnosis (CAD) research, feature selection methods are often used to improve generalization performance of classifiers and shorten computation times. In an application that detects malignant masses in mammograms, we investigated the effect of using a selection criterion that is similar to the final performance measure we are optimizing, namely the mean sensitivity of the system in a predefined range of the free-response receiver operating characteristics (FROC). To obtain the generalization performance of the selected feature subsets, a cross validation procedure was performed on a dataset containing 351 abnormal and 7879 normal regions, each region providing a set of 71 mass features. The same number of noise features, not containing any information, were added to investigate the ability of the feature selection algorithms to distinguish between useful and non-useful features. It was found that significantly higher performances were obtained using feature sets selected by the general test statistic Wilks' lambda than using feature sets selected by the more specific FROC measure. Feature selection leads to better performance when compared to a system in which all features were used.
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http://dx.doi.org/10.1088/0031-9155/55/10/007 | DOI Listing |
Acc Chem Res
January 2025
Shenzhen Grubbs Institute and Department of Chemistry, Shenzhen Key Laboratory of Small Molecule Drug Discovery and Synthesis, Guangdong Provincial Key Laboratory of Catalysis, Southern University of Science and Technology, Shenzhen, Guangdong 518055, China.
ConspectusChiral organosilicon compounds bearing a Si-stereogenic center have attracted increasing attention in various scientific communities and appear to be a topic of high current relevance in modern organic chemistry, given their versatile utility as chiral building blocks, chiral reagents, chiral auxiliaries, and chiral catalysts. Historically, access to these non-natural Si-stereogenic silanes mainly relies on resolution, whereas their asymmetric synthetic methods dramatically lagged compared to their carbon counterparts. Over the past two decades, transition-metal-catalyzed desymmetrization of prochiral organosilanes has emerged as an effective tool for the synthesis of enantioenriched Si-stereogenic silanes.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
The State Key Laboratory of Robotics, Shenyang Institute of Automation, Chinese Academy of Sciences, Shenyang 110016, China.
Metal-organic frameworks (MOFs) hold great potential in gas separation and storage. Graph neural networks (GNNs) have proven effective in exploring structure-property relationships and discovering new MOF structures. Unlike molecular graphs, crystal graphs must consider the periodicity and patterns.
View Article and Find Full Text PDFSci Adv
January 2025
Department of Biomedical Engineering, Duke University, Durham, NC, USA.
Designing binders to target undruggable proteins presents a formidable challenge in drug discovery. In this work, we provide an algorithmic framework to design short, target-binding linear peptides, requiring only the amino acid sequence of the target protein. To do this, we propose a process to generate naturalistic peptide candidates through Gaussian perturbation of the peptidic latent space of the ESM-2 protein language model and subsequently screen these novel sequences for target-selective interaction activity via a contrastive language-image pretraining (CLIP)-based contrastive learning architecture.
View Article and Find Full Text PDFPLoS Pathog
January 2025
Center for Cooperative Research in Biosciences (CIC BioGUNE), Basque Research and Technology Alliance (BRTA), Derio, Spain.
Prion diseases, particularly sporadic cases, pose a challenge due to their complex nature and heterogeneity. The underlying mechanism of the spontaneous conversion from PrPC to PrPSc, the hallmark of prion diseases, remains elusive. To shed light on this process and the involvement of cofactors, we have developed an in vitro system that faithfully mimics spontaneous prion misfolding using minimal components.
View Article and Find Full Text PDFPLoS One
January 2025
Department of Artificial Intelligence and Data Science, Sejong University, Seoul, Republic of Korea.
Citrus farming is one of the major agricultural sectors of Pakistan and currently represents almost 30% of total fruit production, with its highest concentration in Punjab. Although economically important, citrus crops like sweet orange, grapefruit, lemon, and mandarins face various diseases like canker, scab, and black spot, which lower fruit quality and yield. Traditional manual disease diagnosis is not only slow, less accurate, and expensive but also relies heavily on expert intervention.
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