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関連する概念動画

Emission Spectra02:39

Emission Spectra

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When solids, liquids, or condensed gases are heated sufficiently, they radiate some of the excess energy as light. Photons produced in this manner have a range of energies, and thereby produce a continuous spectrum in which an unbroken series of wavelengths is present.
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Machines01:19

Machines

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Machines are complex structures consisting of movable, pin-connected multi-force members that work together to transmit forces. One example of a machine is the cutting plier, which is used to cut wires by applying forces to its handles. When equal and opposite forces are exerted on the handles of the cutting plier, they cause the cutting edges to come together and apply equal and opposite reaction forces on the wire, which are greater than the applied forces.
A free-body diagram of the...
579
Machines: Problem Solving II01:30

Machines: Problem Solving II

672
Machines are complex structures consisting of movable, pin-connected multi-force members that work together to transmit forces. Consider a lifting tong carrying a 100 kg load. It comprises movable sections DAF and CBG linked together with member AB.
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Machines: Problem Solving I01:22

Machines: Problem Solving I

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A toggle clamp is a mechanical device commonly used for holding and clamping objects in various applications, such as woodworking, metalworking, and assembly operations. Consider a toggle clamp subjected to a force of 200 N at the handle. The vertical clamping force can be calculated, provided the dimensions of the toggle clamp are known.
The toggle clamp system is a machine structure consisting of movable, pin-connected multi-force members that form a stabilized system to transmit forces. The...
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Avoidance Learning and Learned Helplessness01:14

Avoidance Learning and Learned Helplessness

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Avoidance learning and learned helplessness are critical concepts in understanding behavioral responses to negative stimuli.
Avoidance learning occurs when an organism learns that a specific behavior can prevent an unpleasant outcome. For example, a student who receives a bad grade may start studying harder to avoid future poor grades. This behavior persists even when the negative outcome is no longer present. Avoidance learning is powerful because it maintains behavior in the absence of the...
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COPD: Pathogenesis and Clinical Features01:20

COPD: Pathogenesis and Clinical Features

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Chronic obstructive pulmonary disease (COPD) is a group of lung conditions that progressively worsen over time, including chronic bronchitis and emphysema. This cluster of diseases collectively leads to a gradual and irreversible decline in lung function over time.
The primary cause for the onset of COPD is cigarette smoking and exposure to air pollution. These hazardous factors initiate a chain reaction within the lungs, resulting in chronic inflammation, damage to the airways, and a...
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関連する実験動画

Updated: Feb 6, 2026

Constructing and Visualizing Models using Mime-based Machine-learning Framework
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機械学習による氷スペクトルの予測:1から256特徴量まで

Shokirbek Shermukhamedov1, Jolla Kullgren1, Daniel Sethio1

  • 1Department of Chemistry-Ångström, Uppsala University, Box 538, Uppsala S-75231, Sweden.

Journal of chemical theory and computation
|February 4, 2026
PubMed
まとめ

機械学習モデルは氷の分光特性を正確に予測します。メッセージパッシング原子クラスター拡張(MACE)モデルは、OH振動数とプロトン化学シフトにおいて高い精度を達成しました。

科学分野:

  • 計算化学
  • 材料科学
  • 分光学

背景:

  • 氷のような材料の分光特性の予測は、その挙動を理解するために重要です。
  • 機械学習と構造指紋は、これらの予測を加速するための有望な道を提供します。

研究 の 目的:

  • 氷のOH振動数と1H化学シフトを予測するための機械学習モデルと構造指紋の有効性を評価すること。
  • 異なる機械学習モデルと記述子の性能を比較すること。

主な方法:

  • 1010個のDFTデータポイントを持つ55個の氷多形からなる大規模な理論的データセットを利用しました。
  • メッセージパッシング原子クラスター拡張(MACE)、ACSF、SOAPを含む機械学習モデルを使用しました。
  • 化学シフトと振動数の二乗平均平方根偏差(RMSD)を使用して性能を評価しました。

主要な成果:

  • MACEモデルは優れた性能を示し、化学シフトで0.06 ppm、振動数で約10 cm⁻¹のRMSDを達成しました。
  • ACSFやSOAPのような単純な記述子は、適切な回帰子と組み合わせると、MACEの精度に近づきました。
  • 基本的な水素結合距離記述子は、MACEと比較して大幅に大きなRMSD値をもたらしました。
キーワード:
機械学習氷分光特性MACE振動数化学シフト

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関連する実験動画

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結論:

  • 機械学習、特にMACEは、氷の分光特性に対して非常に正確な予測を提供します。
  • 単純な記述子は精度は低いですが、透明性を提供し、特定のアプリケーションに適している可能性があります。
  • この研究は、氷科学を進歩させるための計算方法の可能性を強調しています。