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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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Validating DTAPs with large language models: A novel approach to drug repurposing

Curtis et al. | Mar 02, 2025

Validating DTAPs with large language models: A novel approach to drug repurposing
Image credit: Growtika

Here, the authors investigated the integration of large language models (LLMs) with drug target affinity predictors (DTAPs) to improve drug repurposing, demonstrating a significant increase in prediction accuracy, particularly with GPT-4, for psychotropic drugs and the sigma-1 receptor. This novel approach offers to potentially accelerate and reduce the cost of drug discovery by efficiently identifying new therapeutic uses for existing drugs.

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Monitoring drought using explainable statistical machine learning models

Cheung et al. | Oct 28, 2024

Monitoring drought using explainable statistical machine learning models

Droughts have a wide range of effects, from ecosystems failing and crops dying, to increased illness and decreased water quality. Drought prediction is important because it can help communities, businesses, and governments plan and prepare for these detrimental effects. This study predicts drought conditions by using predictable weather patterns in machine learning models.

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Machine learning for retinopathy prediction: Unveiling the importance of age and HbA1c with XGBoost

Ramachandran et al. | Sep 05, 2024

Machine learning for retinopathy prediction: Unveiling the importance of age and HbA1c with XGBoost

The purpose of our study was to examine the correlation of glycosylated hemoglobin (HbA1c), blood pressure (BP) readings, and lipid levels with retinopathy. Our main hypothesis was that poor glycemic control, as evident by high HbA1c levels, high blood pressure, and abnormal lipid levels, causes an increased risk of retinopathy. We identified the top two features that were most important to the model as age and HbA1c. This indicates that older patients with poor glycemic control are more likely to show presence of retinopathy.

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