AIMC Topic: Computer Simulation

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Employing Automated Machine Learning (AutoML) Methods to Facilitate the ADMET Properties Prediction.

Journal of chemical information and modeling Mar 14, 2025
The rationale for using ADMET prediction tools in the early drug discovery paradigm is to guide the design of new compounds with favorable ADMET properties and ultimately minimize the attrition rates of drug failures. Artificial intelligence (AI) in ...
Machine Learning Algorithms Computer Simulation Drug Discovery Pharmaceutical Preparations Automation
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Validation of OncoOrigin: An Integrative AI Tool for Primary Cancer Site Prediction with Graphical User Interface to Facilitate Clinical Application.

International journal of molecular sciences Mar 13, 2025
Cancers of unknown primary (CUPs) represent a significant diagnostic and therapeutic challenge in the field of oncology. Due to the limitations of current diagnostic tools in these cases, novel approaches must be brought forward to improve treatment ...
User-Computer Interface Humans Male Software Machine Learning Neoplasms Computer Simulation Female
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Control of medical digital twins with artificial neural networks.

Philosophical transactions. Series A, Mathematical, physical, and engineering sciences Mar 13, 2025
The objective of precision medicine is to tailor interventions to an individual patient's unique characteristics. A key technology for this purpose involves medical digital twins, computational models of human biology that can be personalized and dyn...
Precision Medicine Humans Uncertainty Neural Networks, Computer Models, Biological Stochastic Processes Computer Simulation
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Development of hybrid robust model based on computational modeling and machine learning for analysis of drug sorption onto porous adsorbents.

Scientific reports Mar 12, 2025
This study investigates the utilization of three regression models, i.e., Kernel Ridge Regression (KRR), nu-Support Vector Regression ([Formula: see text]-SVR), and Polynomial Regression (PR) for the purpose of forecasting the concentration (C) of a ...
Porosity Pharmaceutical Preparations Computer Simulation Adsorption Machine Learning Algorithms
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A fuzzy robust optimization model for dual objective forward and reverse logistics networks considering carbon emissions.

PloS one Mar 11, 2025
The inherent unpredictability within the low-carbon integrated supply chain logistics network complicates its management. This paper endeavours to address the challenge of designing a low-carbon logistics network within a context of uncertainty and w...
Models, Theoretical Algorithms Fuzzy Logic Computer Simulation Carbon
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Physics-informed machine learning for automatic model reduction in chemical reaction networks.

Scientific reports Mar 7, 2025
Physics-informed machine learning bridges the gap between the high fidelity of mechanistic models and the adaptive insights of artificial intelligence. In chemical reaction network modeling, this synergy proves valuable, addressing the high computati...
Kinetics Alzheimer Disease Machine Learning Algorithms Computer Simulation Models, Chemical Amyloid beta-Peptides Humans
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Deep reinforcement learning for multi-targets propofol dosing.

Journal of clinical monitoring and computing Mar 6, 2025
The administration of propofol for sedation or general anesthesia presents challenges due to the complex relationship between patient factors and real-time physiological responses. This study explores the application of deep reinforcement learning (D...
Humans Hypnotics and Sedatives Algorithms Respiratory Rate Anesthesia, General Computer Simulation Reinforcement Machine Learning Electroencephalography Deep Learning Consciousness Monitors Propofol Anesthetics, Intravenous Heart Rate Arterial Pressure
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Mechanical Structure Design and Motion Simulation Analysis of a Lower Limb Exoskeleton Rehabilitation Robot Based on Human-Machine Integration.

Sensors (Basel, Switzerland) Mar 6, 2025
Population aging is an inevitable trend in contemporary society, and the application of technologies such as human-machine interaction, assistive healthcare, and robotics in daily service sectors continues to increase. The lower limb exoskeleton reha...
Rehabilitation Motion Humans Exoskeleton Device Neural Networks, Computer Walking Man-Machine Systems Gait Lower Extremity Computer Simulation Robotics Biomechanical Phenomena Equipment Design Fuzzy Logic
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PROPERMAB: an integrative framework for prediction of antibody developability using machine learning.

mAbs Mar 5, 2025
Selection of lead therapeutic molecules is often driven predominantly by pharmacological efficacy and safety. Candidate developability, such as biophysical properties that affect the formulation of the molecule into a product, is usually evaluated on...
Humans Machine Learning Computer Simulation Antibodies, Monoclonal
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Using deep reinforcement learning to investigate stretch feedback during swimming of the lamprey.

Bioinspiration & biomimetics Mar 5, 2025
Animals have to navigate complex environments and perform intricate swimming maneuvers in the real world. To conquer these challenges, animals evolved a variety of motion control strategies. While it is known that many factors contribute to motion co...
Biomechanical Phenomena Animals Deep Learning Neural Networks, Computer Computer Simulation Feedback, Sensory Lampreys Swimming Locomotion Reinforcement Machine Learning Robotics Models, Biological
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