AIMC Topic: Computer Simulation

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Supervised machine learning outperforms taxonomy-based environmental DNA metabarcoding applied to biomonitoring.

Molecular ecology resources
Biodiversity monitoring is the standard for environmental impact assessment of anthropogenic activities. Several recent studies showed that high-throughput amplicon sequencing of environmental DNA (eDNA metabarcoding) could overcome many limitations ...

A Novel Teaching-Learning-Based Optimization with Error Correction and Cauchy Distribution for Path Planning of Unmanned Air Vehicle.

Computational intelligence and neuroscience
Teaching-learning-based optimization (TLBO) algorithm is a novel heuristic method which simulates the teaching-learning phenomenon of a classroom. However, in the later period of evolution of the TLBO algorithm, the lower exploitation ability and the...

Insight Analysis of Promiscuous Estrogen Receptor α-Ligand Binding by a Novel Machine Learning Scheme.

Chemical research in toxicology
Estrogen receptor α (ERα) plays a significant role in occurrence of breast cancer and may cause various adverse side-effects when ERα is an off-target protein. A theoretical model was derived to predict the binding affinity of ERα using the pharmacop...

Conditional Molecular Design with Deep Generative Models.

Journal of chemical information and modeling
Although machine learning has been successfully used to propose novel molecules that satisfy desired properties, it is still challenging to explore a large chemical space efficiently. In this paper, we present a conditional molecular design method th...

Theoretical Prediction of the Complex P-Glycoprotein Substrate Efflux Based on the Novel Hierarchical Support Vector Regression Scheme.

Molecules (Basel, Switzerland)
P-glycoprotein (P-gp), a membrane-bound transporter, can eliminate xenobiotics by transporting them out of the cells or blood⁻brain barrier (BBB) at the expense of ATP hydrolysis. Thus, P-gp mediated efflux plays a pivotal role in altering the absorp...

A Prediction Model Using Machine Learning Algorithm for Assessing Stone-Free Status after Single Session Shock Wave Lithotripsy to Treat Ureteral Stones.

The Journal of urology
PURPOSE: The aim of this study was to develop and validate a decision support model using a machine learning algorithm to predict treatment success after single session shock wave lithotripsy in ureteral stone cases.

Energy-Optimal Human Walking With Feedback-Controlled Robotic Prostheses: A Computational Study.

IEEE transactions on neural systems and rehabilitation engineering : a publication of the IEEE Engineering in Medicine and Biology Society
Lower-limb amputees typically experience reduced mobility and higher metabolic rates than non-amputees. It may be possible to improve their mobility and metabolic rate with an optimized robotic prosthesis. Here, we use large-scale trajectory optimiza...

Nonlinear effective connectivity measure based on adaptive Neuro Fuzzy Inference System and Granger Causality.

NeuroImage
Exploring brain networks is an essential step towards understanding functional organization of the brain, which needs characterization of linear and nonlinear connections based on measurements like EEG or MEG. Conventional measures of connectivity ar...

Artificial intelligence in drug design.

Science China. Life sciences
Thanks to the fast improvement of the computing power and the rapid development of the computational chemistry and biology, the computer-aided drug design techniques have been successfully applied in almost every stage of the drug discovery and devel...