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Prediction of molecular energy using Coulomb matrix and Graph Neural Network

Hazra et al. | Feb 01, 2022

Prediction of molecular energy using Coulomb matrix and Graph Neural Network

With molecular energy being an integral element to the study of molecules and molecular interactions, computational methods to determine molecular energy are used for the preservation of time and resources. However, these computational methods have high demand for computer resources, limiting their widespread feasibility. The authors of this study employed machine learning to address this disadvantage, utilizing neural networks trained on different representations of molecules to predict molecular properties without the requirement of computationally-intensive processing. In their findings, the authors determined the Feedforward Neural Network, trained by two separate models, as capable of predicting molecular energy with limited prediction error.

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Pancreatic Adenocarcinoma: An Analysis of Drug Therapy Options through Interaction Maps and Graph Theory

Gupta et al. | Feb 04, 2014

Pancreatic Adenocarcinoma: An Analysis of Drug Therapy Options through Interaction Maps and Graph Theory

Cancer is often caused by improper function of a few proteins, and sometimes it takes only a few proteins to malfunction to cause drastic changes in cells. Here the authors look at the genes that were mutated in patients with a type of pancreatic cancer to identify proteins that are important in causing cancer. They also determined which proteins currently lack effective treatment, and suggest that certain proteins (named KRAS, CDKN2A, and RBBP8) are the most important candidates for developing drugs to treat pancreatic cancer.

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Ant Colony Optimization Algorithms with Multiple Simulated Colonies Offer Potential Advantages for Solving the Traveling Salesman Problem and, by Extension, Other Optimization Problems

Wildenhain et al. | May 22, 2015

Ant Colony Optimization Algorithms with Multiple Simulated Colonies Offer Potential Advantages for Solving the Traveling Salesman Problem and, by Extension, Other Optimization Problems

Ant colony optimization algorithms simulate ants moving from point to point on a graph and coordinate their actions, similar to ants laying down pheromones to strengthen a path as it is used more frequently. These ACO algorithms can be applied to the classic traveling salesman problem, which aims to determine the lowest-cost path through a given set of points on a graph. In this study, a novel multiple-colony system was developed that uses multiple simulated ant colonies to generate improved solutions to the traveling salesman problem.

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Vineyard vigilance: Harnessing deep learning for grapevine disease detection

Mandal et al. | Aug 21, 2024

Vineyard vigilance: Harnessing deep learning for grapevine disease detection

Globally, the cultivation of 77.8 million tons of grapes each year underscores their significance in both diets and agriculture. However, grapevines face mounting threats from diseases such as black rot, Esca, and leaf blight. Traditional detection methods often lag, leading to reduced yields and poor fruit quality. To address this, authors used machine learning, specifically deep learning with Convolutional Neural Networks (CNNs), to enhance disease detection.

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In vitro Comparison of Anticancer and Immunomodulatory Activities of Resveratrol and its Oligomers

Zhang et al. | Sep 02, 2020

<em>In vitro</em> Comparison of Anticancer and Immunomodulatory Activities of Resveratrol and its Oligomers

Resveratrol is a type of stillbenoid, a phenolic compound produced in plants, that is known for its anti-inflammatory and anticancer effects. Many oligomers of resveratrol have recently been isolated their bioactivities remain unknown. Here, authors compared the bioactivities of resveratrol with natural dimers (ε-viniferin and gnetin H) and trimers (suffruticosol B and C). Results provide preliminary evidence that resveratrol oligomers could be potential preventive or therapeutic agents for cancers and other immune-related diseases

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