関連する実験動画

Updated: Sep 8, 2025

Surrogate Model Development for Digital Experiments in Welding
09:17

Surrogate Model Development for Digital Experiments in Welding

Published on: March 28, 2025

1.2K

機械学習の代替モデルで分子ダイナミクスの計算を代用することで,多次元力場パラメータ最適化を加速する

Robin Strickstrock1, Alexander Hagg1, Dirk Reith1,2

  • 1Department of Engineering and Communication (DEC), Institute of Technology, Resource and Energy-efficient Engineering (TREE), Bonn-Rhein-Sieg University of Applied Sciences, 53757, Sankt Augustin, Germany.

Chemphyschem : a European journal of chemical physics and physical chemistry
|September 5, 2025
PubMed
まとめ

機械学習モデルは,遅い分子ダイナミクスシミュレーションを代替することで,力場パラメータの最適化を大幅に加速します. このデータベースのアプローチは,分子モデリングのための高品質の力場を維持しながら,計算時間を約20倍短縮します.

キーワード:
レナード・ジョーンズパラメータフォースフィールド最適化グラデーションベースの最適化機械学習ニューラルネットワーク

さらに関連する動画

A Simple Stimulatory Device for Evoking Point-like Tactile Stimuli: A Searchlight for LFP to Spike Transitions07:34

A Simple Stimulatory Device for Evoking Point-like Tactile Stimuli: A Searchlight for LFP to Spike Transitions

Published on: March 25, 2014

10.0K
A Modeling and Simulation Method for Preliminary Design of an Electro-Variable Displacement Pump09:04

A Modeling and Simulation Method for Preliminary Design of an Electro-Variable Displacement Pump

Published on: June 1, 2022

3.2K

関連する概念動画

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
100
Maxwell-Boltzmann Distribution: Problem Solving01:20

Maxwell-Boltzmann Distribution: Problem Solving

Individual molecules in a gas move in random directions, but a gas containing numerous molecules has a predictable distribution of molecular speeds, which is known as the Maxwell-Boltzmann distribution, f(v).
This distribution function f(v) is defined by saying that the expected number N (v1,v2) of particles with speeds between v1 and v2 is given by
1.7K
Model Approaches for Pharmacokinetic Data: Distributed Parameter Models01:06

Model Approaches for Pharmacokinetic Data: Distributed Parameter Models

Pharmacokinetic models are mathematical constructs that represent and predict the time course of drug concentrations in the body, providing meaningful pharmacokinetic parameters. These models are categorized into compartment, physiological, and distributed parameter models.
The distributed parameter models are specifically designed to account for variations and differences in some drug classes. This model is particularly useful for assessing regional concentrations of anticancer or...
124
Modeling and Similitude01:12

Modeling and Similitude

Scaled modeling is a fundamental technique in engineering, enabling the study of large and complex systems by creating smaller, manageable replicas that recreate critical characteristics of the original. In hydrology and civil infrastructure, for example, scaled models of dams help analyze water flow, turbulence, and pressure. This method allows for accurate predictions of real-world behavior within a controlled environment, significantly reducing the cost and time involved in full-scale...
327
Three-Dimensional Force System:Problem Solving01:30

Three-Dimensional Force System:Problem Solving

A three-dimensional force system refers to a scenario in which three forces act simultaneously in three different directions. This type of problem is commonly encountered in physics and engineering, where it is necessary to calculate the resultant force on the system, which can then be used to predict or analyze the behavior of the object or structure under consideration.
To solve a three-dimensional force system, first resolve each force into its respective scalar components. Do this using...
850
Typical Model Studies01:30

Typical Model Studies

Fluid mechanics model studies often utilize scaled-down systems to predict fluid behavior in full-scale environments, such as river flows, dam spillways, and structures interacting with open surfaces. Maintaining Froude number similarity in river models is crucial, as it replicates surface flow features like wave patterns and velocities.
438