AIMC Topic: Monte Carlo Method

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DeePKS + ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials.

The journal of physical chemistry. A Dec 1, 2022
Recently, the development of machine learning (ML) potentials has made it possible to perform large-scale and long-time molecular simulations with the accuracy of quantum mechanical (QM) models. However, for different levels of QM methods, such as de...
Quantum Theory Monte Carlo Method Machine Learning
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X-ray dose profiles using artificial neural networks.

Applied radiation and isotopes : including data, instrumentation and methods for use in agriculture, industry and medicine Nov 28, 2022
This paper introduces a novel computational method to simulate and predict radiation dose profiles in a water phantom irradiated by X-rays of 6 and 15 MV at different depths and field sizes using Artificial Neural Networks within the error margin req...
Monte Carlo Method Humans Phantoms, Imaging Neural Networks, Computer X-Rays Radiometry Radiotherapy Planning, Computer-Assisted Radiotherapy Dosage Radiography
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Path sampling of recurrent neural networks by incorporating known physics.

Nature communications Nov 24, 2022
Recurrent neural networks have seen widespread use in modeling dynamical systems in varied domains such as weather prediction, text prediction and several others. Often one wishes to supplement the experimentally observed dynamics with prior knowledg...
Artificial Intelligence Algorithms Neural Networks, Computer Monte Carlo Method Physics
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Model-informed unsupervised deep learning approaches to frequency and phase correction of MRS signals.

Magnetic resonance in medicine Nov 11, 2022
PURPOSE: A supervised deep learning (DL) approach for frequency and phase correction (FPC) of MRS data recently showed encouraging results, but obtaining transients with labels for supervised learning is challenging. This work investigates the feasib...
Neural Networks, Computer Deep Learning Monte Carlo Method Phantoms, Imaging Image Processing, Computer-Assisted
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Selective Inhibitor Design for Kinase Homologs Using Multiobjective Monte Carlo Tree Search.

Journal of chemical information and modeling Nov 5, 2022
Designing highly selective molecules for a drug target protein is a challenging task in drug discovery. This task can be regarded as a multiobjective problem that simultaneously satisfies criteria for various objectives, such as selectivity for a tar...
Artificial Intelligence Drug Design Monte Carlo Method Tyrosine
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Machine Learning Diffusion Monte Carlo Energies.

Journal of chemical theory and computation Nov 1, 2022
We present two machine learning methodologies that are capable of predicting diffusion Monte Carlo (DMC) energies with small data sets (≈60 DMC calculations in total). The first uses voxel deep neural networks (VDNNs) to predict DMC energy densities ...
Diffusion Electrons Neural Networks, Computer Machine Learning Monte Carlo Method
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Validation of a deep learning-based material estimation model for Monte Carlo dose calculation in proton therapy.

Physics in medicine and biology Oct 19, 2022
. Computed tomography (CT) to material property conversion dominates proton range uncertainty, impacting the quality of proton treatment planning. Physics-based and machine learning-based methods have been investigated to leverage dual-energy CT (DEC...
Animals Swine Deep Learning Proton Therapy Protons Monte Carlo Method Phantoms, Imaging Water Radiotherapy Planning, Computer-Assisted
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Monte Carlo cross-validation for a study with binary outcome and limited sample size.

BMC medical informatics and decision making Oct 17, 2022
Cross-validation (CV) is a resampling approach to evaluate machine learning models when sample size is limited. The number of all possible combinations of folds for the training data, known as CV rounds, are often very small in leave-one-out CV. Alte...
Machine Learning Sample Size Humans Monte Carlo Method Computer Simulation
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A plan verification platform for online adaptive proton therapy using deep learning-based Monte-Carlo denoising.

Physica medica : PM : an international journal devoted to the applications of physics to medicine and biology : official journal of the Italian Association of Biomedical Physics (AIFB) Oct 3, 2022
BACKGROUND PURPOSE: This study focused on developing a fast Monte Carlo (MC) plan verification platform via a deep learning (DL)-based denoising approach. It can maintain the MC dose calculation accuracy while significantly reducing the computation t...
Radiotherapy Planning, Computer-Assisted Humans Radiotherapy Dosage Monte Carlo Method Algorithms Deep Learning Proton Therapy
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Chemistry-informed molecular graph as reaction descriptor for machine-learned retrosynthesis planning.

Proceedings of the National Academy of Sciences of the United States of America Oct 3, 2022
Infusing "chemical wisdom" should improve the data-driven approaches that rely exclusively on historical synthetic data for automatic retrosynthesis planning. For this purpose, we designed a chemistry-informed molecular graph (CIMG) to describe chemi...
Chemistry Techniques, Synthetic Solvents Monte Carlo Method Catalysis Neural Networks, Computer Machine Learning
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