Jove
Visualize
お問い合わせ
JoVE
x logofacebook logolinkedin logoyoutube logo
JoVEについて
概要リーダーシップブログJoVEヘルプセンター
著者向け
出版プロセス編集委員会範囲と方針査読よくある質問投稿
図書館員向け
推薦の声購読アクセスリソース図書館諮問委員会よくある質問
研究
JoVE JournalMethods CollectionsJoVE Encyclopedia of Experimentsアーカイブ
教育
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab Manual教員リソースセンター教員サイト
利用規約
プライバシーポリシー
ポリシー

関連する概念動画

Polymers02:34

Polymers

40.5K
The word polymer is derived from the Greek words “poly” which means “many” and “mer” which means “parts”. Polymers are long chains of molecules composed of repeating units of smaller molecules, known as monomers. They either occur naturally, such as DNA and proteins, or can be constructed synthetically, like plastics. They have varied structural characteristics, such as linear chains, branched chains, or complex networks, that contribute to the...
40.5K
Polymers02:34

Polymers

23.2K
23.2K
Shape and Texture of Coarse Aggregate01:25

Shape and Texture of Coarse Aggregate

670
Aggregate shape is classified based on the relative sharpness or roundness of the edges and corners. This classification includes categories like rounded, angular, elongated, and flaky, each with specific characteristics. Rounded aggregates, fully shaped by attrition, are typical of river or seashore gravel, while angular aggregates, such as crushed rock, have well-defined edges. Aggregates that are elongated and flaky are less desirable, as they can reduce the workability and strength of...
670
Optimal Foraging00:48

Optimal Foraging

13.7K
How animals obtain and eat their food is called foraging behavior. Foraging can include searching for plants and hunting for prey and depends on the species and environment.
13.7K
Dimensional Analysis03:40

Dimensional Analysis

59.8K
Dimensional analysis, also known as the factor label method, is a versatile approach for mathematical operations. The main principle behind this approach is: the units of quantities must be subjected to the same mathematical operations as their associated numbers. This method can be applied to computations ranging from simple unit conversions to more complex and multi-step calculations involving several different quantities and their units.
Conversion Factors and Dimensional Analysis
The unit...
59.8K
Optimization Problems01:26

Optimization Problems

45
Optimization problems often involve identifying maximum or minimum values under specific constraints. A well-known example is determining the longest horizontal pipe that can be moved around a right-angled corner, where a 3-meter-wide hallway meets a 2-meter-wide hallway. This scenario, common in architectural design and industrial transport, can be understood conceptually through geometric and trigonometric reasoning.To visualize the problem, consider the pipe as a straight line that touches...
45

こちらも読む

関連記事

共著者、ジャーナル、引用グラフによってこの研究に関連する記事。

並び替え
Same author

Effects of van der Waals Interaction on N<sub>2</sub> Adsorption on Carbon Nanotubes: Proposal for New Force Field Parameters.

ACS omega·2026
Same author

Examination of inconsistencies in the physical modeling of vapor-liquid interfaces of strongly non-ideal mixtures.

Physical chemistry chemical physics : PCCP·2025
Same author

Charge Effects on the Adsorption of Octanoic Acid and Octanoate at Carbonates.

ACS omega·2025
Same author

MOLPIPx: An end-to-end differentiable package for permutationally invariant polynomials in Python and Rust.

The Journal of chemical physics·2025
Same author

Defects induce phase transition from dynamic to static rippling in graphene.

Proceedings of the National Academy of Sciences of the United States of America·2025
Same author

Mechanical Properties of Polyethylene/Carbon Nanotube Composites from Coarse-Grained Simulations.

Nanomaterials (Basel, Switzerland)·2025
Same journal

Analytic Nuclear Gradients Including Oriented External Electric Fields in a Molecule-Fixed Frame.

Journal of chemical theory and computation·2026
Same journal

Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model.

Journal of chemical theory and computation·2026
Same journal

Generalizable Protein Folding Pathway Exploration with DA2-GRASP: Extending Beyond Miniproteins.

Journal of chemical theory and computation·2026
Same journal

Improving PCM in Protic Media: Markov State Models for TD-DFT Calculations.

Journal of chemical theory and computation·2026
Same journal

Efficient Coupled-Cluster Python Frameworks for Next-Generation GPUs: A Comparative Study of CuPy and PyTorch on the Hopper and Grace Hopper Architecture.

Journal of chemical theory and computation·2026
Same journal

Extending the MARTINI 3 Coarse-Grained Force Field to Polypeptoids.

Journal of chemical theory and computation·2026
関連記事をすべて見る

関連する実験動画

Updated: Jan 22, 2026

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion
09:17

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion

Published on: March 1, 2022

3.6K

高次元粗視化モデルパラメータ化のためのベイズ最適化:Pebaxポリマーのケーススタディ

Carlos A Martins1, Daniela A Damasceno2, Keat Yung Hue3,4

  • 1University of São Paulo, Department of Materials Physics and Mechanics, Institute of Physics, Rua do Matão 1371, São Paulo 05508-090, Brazil.

Journal of chemical theory and computation
|January 21, 2026
PubMed
まとめ
この要約は機械生成です。

ベイズ最適化(BO)は、多数のパラメータを持つ複雑な粗視化(CG)モデルを効果的に最適化します。ツリー構造化パーゼン推定器(TPE)を使用するこのアプローチは、材料シミュレーションのためのCGモデル開発を加速します。

背景:

  • 粗視化(CG)力場は、材料シミュレーションに計算効率を提供します。
  • 従来のCGモデルパラメータ化は、逐次的なトップダウンおよびボトムアップ法を使用しており、同時パラメータ最適化を制限します。
  • ベイズ最適化(BO)は低次元問題に限定されており、複雑なCGモデルへの適用を妨げています。

結論:

  • ベイズ最適化(BO)、特にBO-TPEは、高次元CG力場を最適化するための実行可能で効果的な戦略です。
キーワード:
ベイズ最適化粗視化モデルパラメータ化高次元最適化ポリマーシミュレーションツリー構造化パーゼン推定器材料科学

さらに関連する動画

Atom Probe Tomography Studies on the CuIn,GaSe2 Grain Boundaries
09:51

Atom Probe Tomography Studies on the CuIn,GaSe2 Grain Boundaries

Published on: April 22, 2013

13.3K
Untargeted Liquid Chromatography-Mass Spectrometry-Based Metabolomics Analysis of Wheat Grain
07:10

Untargeted Liquid Chromatography-Mass Spectrometry-Based Metabolomics Analysis of Wheat Grain

Published on: March 13, 2020

10.6K

関連する実験動画

Last Updated: Jan 22, 2026

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion
09:17

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion

Published on: March 1, 2022

3.6K
Atom Probe Tomography Studies on the CuIn,GaSe2 Grain Boundaries
09:51

Atom Probe Tomography Studies on the CuIn,GaSe2 Grain Boundaries

Published on: April 22, 2013

13.3K
Untargeted Liquid Chromatography-Mass Spectrometry-Based Metabolomics Analysis of Wheat Grain
07:10

Untargeted Liquid Chromatography-Mass Spectrometry-Based Metabolomics Analysis of Wheat Grain

Published on: March 13, 2020

10.6K
  • この拡張BOアプローチにより、Pebax-1657のような複雑なポリマーの正確で効率的なCGモデル開発が可能になります。
  • このフレームワークは、材料シミュレーションにおけるCGモデルパラメータ化の従来のを超える大幅な進歩を提供します。