:

Varvara Voinarovska1,2, Mikhail Kabeshov1, Dmytro Dudenko3

  • 1Molecular AI, Discovery Sciences R&D, AstraZeneca, 431 83 Gothenburg, Sweden.

概括

机器学习 (ML) 模型由于高维数据而难以预测复杂的化学性质. 本综述评估了化学信息学中的ML方法,强调了先进化学预测数据可用性和可转移性的挑战.

相关概念视频

Yield Criteria for Ductile Materials under Plane Stress01:25

Yield Criteria for Ductile Materials under Plane Stress

In designing structural elements and machine parts using ductile materials, it is crucial to ensure that these components withstand applied stresses without yielding. Yielding is initially determined through a tensile test, which evaluates the material's response to uniaxial stress. However, tensile stress is insufficient when components face biaxial or plane stress conditions This condition requires advanced criteria to predict failure.
The Maximum Shearing Stress Criterion, also known as...
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Multiple Regression01:25

Multiple Regression

Multiple regression assesses a linear relationship between one response or dependent variable and two or more independent variables. It has many practical applications.
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Survival Tree01:19

Survival Tree

Survival trees are a non-parametric method used in survival analysis to model the relationship between a set of covariates and the time until an event of interest occurs, often referred to as the "time-to-event" or "survival time." This method is particularly useful when dealing with censored data, where the event has not occurred for some individuals by the end of the study period, or when the exact time of the event is unknown.
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Constructing a...
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Adaptations that Reduce Water Loss01:57

Adaptations that Reduce Water Loss

Though evaporation from plant leaves drives transpiration, it also results in loss of water. Because water is critical for photosynthetic reactions and other cellular processes, evolutionary pressures on plants in different environments have driven the acquisition of adaptations that reduce water loss.
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Plastic Behavior01:21

Plastic Behavior

A material's elastic behavior is characterized by the disappearance of stress once the load is removed, allowing the material to return to its original state. However, when stress surpasses the yield point, yielding commences, marking the onset of plastic deformation or permanent set. This change from elastic to plastic behavior is influenced by the peak stress value and the duration before the load is removed. An intriguing observation occurs when a specimen is loaded, unloaded, and...
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