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相关概念视频

Molecular Models02:00

Molecular Models

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Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
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Reversible and Irreversible Processes01:14

Reversible and Irreversible Processes

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The thermodynamic processes can be classified into reversible and irreversible processes. The processes that can be restored to their initial state are called reversible processes. It is only possible if the process is in quasi-static equilibrium, i.e., it takes place in infinitesimally small steps, and the system remains at equilibrium However, these are ideal processes and do not occur naturally. An ideal system undergoing a reversible process is always in thermodynamic equilibrium within...
4.0K
pV-Diagrams01:18

pV-Diagrams

3.9K
The pV diagram, which is a graph of pressure versus volume of the gas under study, is helpful in describing certain aspects of the substance. When the substance behaves like an ideal gas, the ideal gas equation describes the relationship between its pressure and volume. On a pV diagram, it is common to plot an isotherm, which is a curve showing p as a function of V with the number of molecules and the temperature fixed. Then, for an ideal gas, the product of the pressure of the gas and its...
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Cyclic Processes And Isolated Systems01:19

Cyclic Processes And Isolated Systems

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A thermodynamic system with zero heat exchange and work is an isolated system. For these systems, the internal energy remains constant.
In the case of a non-isolated system, the change in the internal energy is zero only if the process is cyclic. A thermodynamic process is considered cyclic if the system undergoes a series of changes and returns to its initial state. 
Consider a cyclic process that returns to its initial state, undergoing a four-step process. The heat transfer along each...
2.7K
Predicting Products: Substitution vs. Elimination02:52

Predicting Products: Substitution vs. Elimination

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When a nucleophile and an alkyl halide react, nucleophilic substitution and β-elimination reactions compete to generate products.
The following factors can influence the mechanisms competing against each other:
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Fischer Projections02:18

Fischer Projections

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Learning to draw Fischer projections of molecules and understanding their relevance plays a crucial role in the visual depiction of organic molecules. A Fischer projection is a two-dimensional projection on a planar surface to simplify the three-dimensional wedge–dash representation of molecules. This is especially helpful in the case of molecules with multiple chiral centers that can be difficult to draw. Here, all the bonds of interest are represented as horizontal or vertical lines.
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相关实验视频

Updated: May 12, 2025

Surrogate Model Development for Digital Experiments in Welding
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基于图形的过程模型作为高效数据驱动替代品的基础 - 加快材料开发过程.

Johannes Gerritzen1, Andreas Hornig1,2,3, Maik Gude1

  • 1Institute of Lightweight Engineering and Polymer Technology (ILK), TUD Dresden University of Technology, Holbeinstr. 3, Dresden, 01307, Germany.

Computational and structural biotechnology journal
|May 8, 2025
PubMed
概括
此摘要是机器生成的。

本研究引入了一种新的方法来表示材料开发过程 (MDPs),使用基于图形的模型和"流动物". 这种方法通过实现数据驱动的建模和优化来加速材料开发.

关键词:
以数据为导向的决策过程开发 过程开发代理模拟代理模拟

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相关实验视频

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科学领域:

  • 材料科学与工程 材料科学与工程
  • 计算材料科学科学 计算材料科学
  • 过程建模和优化过程

背景情况:

  • 复杂性和成本压力的增加需要更高效的材料开发过程.
  • 材料开发中的传统实验方法耗时且昂贵,造成了严重的瓶.
  • 数据驱动模型正在获得引力,但需要结构化的流程表示来进行有效的培训.

研究的目的:

  • 提出一种新的形式主义,以有效地表示材料开发过程 (MDP).
  • 为了证明这种形式主义在高模块钢 (HMS) 的开发中的应用.
  • 通过数据驱动的建模和反向优化加速MDP.

主要方法:

  • 开发了一种形式主义,结合了基于图形的流程模型和"流动物"概念.
  • 从获得的数据中推导出MDP的定向非循环图 (DAG) 表示.
  • 使用衍生数据库训练了各种黑子代孕模型,并根据RMSE选择了最佳模型.

主要成果:

  • 成功获得了高模块钢 (HMS) 开发过程的结构化 DAG 表示.
  • 训练和评估多个代孕模型,通过RMSE识别表现最佳的模型.
  • 利用选择的模型进行反向优化,在设计约束下最大限度地提高特定模量.

结论:

  • 拟议的形式主义使材料开发过程中有效的数据表示成为可能.
  • 数据驱动的替代模型加速了材料开发中的决策和优化.
  • 这种方法具有显著的潜力,可以减少材料工程中的开发周期和成本.