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Assessing and Improving Machine Learning Model Predictions of Polymer Glass Transition Temperatures

Ramprasad et al. | Mar 18, 2020

Assessing and Improving Machine Learning Model Predictions of Polymer Glass Transition Temperatures

In this study, the authors test whether providing a larger dataset of glass transition temperatures (Tg) to train the machine-learning platform Polymer Genome would improve its accuracy. Polymer Genome is a machine learning based data-driven informatics platform for polymer property prediction and Tg is one property needed to design new polymers in silico. They found that training the model with their larger, curated dataset improved the algorithm's Tg, providing valuable improvements to this useful platform.

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Transfer Learning for Small and Different Datasets: Fine-Tuning A Pre-Trained Model Affects Performance

Gupta et al. | Oct 18, 2020

Transfer Learning for Small and Different Datasets: Fine-Tuning A Pre-Trained Model Affects Performance

In this study, the authors seek to improve a machine learning algorithm used for image classification: identifying male and female images. In addition to fine-tuning the classification model, they investigate how accuracy is affected by their changes (an important task when developing and updating algorithms). To determine accuracy, a set of images is used to train the model and then a separate set of images is used for validation. They found that the validation accuracy was close to the training accuracy. This study contributes to the expanding areas of machine learning and its applications to image identification.

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Developing a neural network to model the mechanical properties of 13-8 PH stainless steel alloy

Zeng et al. | Sep 10, 2023

Developing a neural network to model the mechanical properties of 13-8 PH stainless steel alloy
Image credit: Pixabay

We systematically evaluated the effects of raw material composition, heat treatment, and mechanical properties on 13-8PH stainless steel alloy. The results of the neural network models were in agreement with experimental results and aided in the evaluation of the effects of aging temperature on double shear strength. The data suggests that this model can be used to determine the appropriate 13-8PH alloy aging temperature needed to achieve the desired mechanical properties, eliminating the need for many costly trials and errors through re-heat treatments.

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Homology modeling of clinically-relevant rilpivirine-resistant HIV-RT variants identifies novel rilpivirine analogs with retained binding affinity against NNRTI-resistant HIV mutations

Luk et al. | Jan 24, 2022

Homology modeling of clinically-relevant rilpivirine-resistant HIV-RT variants identifies novel rilpivirine analogs with retained binding affinity against NNRTI-resistant HIV mutations

Human immunodeficiency virus (HIV), which affects tens of millions of individuals worldwide, can lead to acquired immunodeficiency syndrome (AIDS). While there is currently no cure for HIV, the development of small molecule antiretroviral agents has greatly improved the prognosis of infected individuals, especially in developed countries. Here, the authors employ homology modeling and molecular docking towards the identification of novel rilpivirine analogs that retain high binding affinity to clinically relevant rilpivirine-resistant mutations of the HIV reverse transcriptase enzyme.

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A Statistical Comparison of the Simultaneous Attack/ Persistent Pursuit Theory Against Current Methods in Counterterrorism Using a Stochastic Model

Tara et al. | Dec 01, 2020

A Statistical Comparison of the Simultaneous Attack/ Persistent Pursuit Theory Against Current Methods in Counterterrorism Using a Stochastic Model

Though current strategies in counterterrorism are somewhat effective, the Simultaneous Attack/Persistent Pursuit (SAPP) Theory may be superior alternative to current methods. The authors simulated five attack strategies (1 SAPP and 4 non-SAPP), and concluded that the SAPP model was significantly more effective in reducing the final number of terrorist attacks. This demonstrates the comparative advantage of utilizing the SAPP model, which may prove to be critical in future efforts in counterterrorism.

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Risk assessment modeling for childhood stunting using automated machine learning and demographic analysis

Sirohi et al. | Sep 25, 2022

Risk assessment modeling for childhood stunting using automated machine learning and demographic analysis

Over the last few decades, childhood stunting has persisted as a major global challenge. This study hypothesized that TPTO (Tree-based Pipeline Optimization Tool), an AutoML (automated machine learning) tool, would outperform all pre-existing machine learning models and reveal the positive impact of economic prosperity, strong familial traits, and resource attainability on reducing stunting risk. Feature correlation plots revealed that maternal height, wealth indicators, and parental education were universally important features for determining stunting outcomes approximately two years after birth. These results help inform future research by highlighting how demographic, familial, and socio-economic conditions influence stunting and providing medical professionals with a deployable risk assessment tool for predicting childhood stunting.

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In silico modeling of emodin’s interactions with serine/threonine kinases and chitosan derivatives

Suresh et al. | Jan 10, 2022

<i>In silico</i> modeling of emodin’s interactions with serine/threonine kinases and chitosan derivatives

Here, through protein-ligand docking, the authors investigated the effect of the interaction of emodin with serine/threonine kinases, a subclass of kinases that is overexpressed in many cancers, which is implicated in phosphorylation cascades. Through molecular dynamics theyfound that emodin forms favorable interactions with chitosan and chitosan PEG (polyethylene glycol) copolymers, which could aid in loading drugs into nanoparticles (NPs) for targeted delivery to cancerous tissue. Both polymers demonstrated reasonable entrapment efficiencies, which encourages experimental exploration of emodin through targeted drug delivery vehicles and their anticancer activity.

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Building an affordable model wave energy converter using a magnet and a coil

Choy et al. | Jul 05, 2023

Building an affordable model wave energy converter using a magnet and a coil
Image credit: Joshua Smith

Here, seeking to identify a method to locally produce and capture renewable energy in Hawai'i and other island communities, the authors built and tested a small-scale model wave energy converter. They tested various configurations of a floated magnet surrounded by a wire coal, where the motion of the magnet due to a wave results in induction current in the coil. While they identified methods to increase the voltage and current generated, they also found that corrosion results in significant deterioration.

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