AIMC Topic: Surface Properties
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SchNet_IIA: Potential Energy Surface Fitting by Interatomic Interactions Attention Based on Transfer Learning Analysis.
Journal of chemical information and modeling
Dec 30, 2024
Machine learning methods for fitting potential energy surfaces and molecular dynamics simulations are becoming increasingly popular due to their potentially high accuracy and savings in computational resources. However, existing application models of...
Machine Learning-Assisted SERS Reveals the Biochemical Signature of Enhanced Protein Secretion from Surface-Modified Magnetic Nanoparticles.
ACS applied materials & interfaces
Dec 11, 2024
This study introduces a novel investigation of the interaction between cells and iron oxide-based magnetic nanoparticles (FeO MNPs) via protein secretion and machine learning (ML)-assisted surface-enhanced Raman scattering (SERS). For the first time...
Analyzing the efficacy of trimethylolpropane trioleate oil for predicting cutting power and surface roughness in high-speed drilling of Al-6061 through machine learning.
PloS one
Dec 10, 2024
This study aimed to investigate the impact of a lubricant derived from trimethylolpropane trioleate on power consumption and surface roughness during high-speed drilling of Al-6061, with the goal of developing an environmentally friendly cutting flui...
A supervised machine learning tool to predict the bactericidal efficiency of nanostructured surface.
Journal of nanobiotechnology
Dec 3, 2024
The emergence and rapid spread of multidrug-resistant bacterial strains is a growing concern of public health. Inspired by the natural bactericidal surfaces of lotus leaves and shark skin, increasing attention has been focused on the use of mechano-b...
Deep learning-assisted surface-enhanced Raman spectroscopy detection of intracellular reactive oxygen species.
Talanta
Nov 15, 2024
Realizing the intelligent analysis of the intracellular reactive oxygen species (ROS) is beneficial to quick diagnosis of diseases. Herein, surface-enhanced Raman spectroscopy (SERS) technology was combined with deep learning to establish a smart det...
Automated tablet defect detection and the prediction of disintegration time and crushing strength with deep learning based on tablet surface images.
International journal of pharmaceutics
Nov 1, 2024
This paper presents novel measurement methods, where deep learning was used to detect tableting defects and determine the crushing strength and disintegration time of tablets on images captured by machine vision. Five different classes of defects wer...
Application of artificial neural network for the mechano-bactericidal effect of bioinspired nanopatterned surfaces.
European biophysics journal : EBJ
Oct 7, 2024
This study aimed to calculate the effect of nanopatterns' peak sharpness, width, and spacing parameters on P. aeruginosa and S. aureus cell walls by artificial neural network and finite element analysis. Elastic and creep deformation models of bacter...
Probing Nanotopography-Mediated Macrophage Polarization via Integrated Machine Learning and Combinatorial Biophysical Cue Mapping.
ACS nano
Sep 3, 2024
Inflammatory responses, leading to fibrosis and potential host rejection, significantly hinder the long-term success and widespread adoption of biomedical implants. The ability to control and investigated macrophage inflammatory responses at the impl...
Protein Classes Predicted by Molecular Surface Chemical Features: Machine Learning-Assisted Classification of Cytosol and Secreted Proteins.
The journal of physical chemistry. B
Aug 26, 2024
Chemical structures of protein surfaces govern intermolecular interaction, and protein functions include specific molecular recognition, transport, self-assembly, etc. Therefore, the relationship between the chemical structure and protein functions p...
Surface enhanced Raman spectroscopy and machine learning for identification of beta-lactam antibiotics resistance gene fragment in bacterial plasmid.
Analytica chimica acta
Aug 16, 2024
BACKGROUND: Antibiotic resistance stands as a critical medical concern, notably evident in commonly prescribed beta-lactam antibiotics. The imperative need for expeditious and precise early detection methods underscores their role in facilitating tim...
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