AIRI:使用人工智能预测保留指数及其不确定性
Lewis Y Geer1, Stephen E Stein1, William Gary Mallard1
1National Institute of Standards and Technology, 100 Bureau Dr., Gaithersburg, Maryland 20899, United States.
Journal of chemical information and modeling
|January 17, 2024
概括
我们开发了一个人工智能模型,从化学结构中预测Kováts保留指数 (RI) 值,改进化学识别. 该模型准确预测RI值,并估计预测不确定性,以提高图书馆质量.
科学领域:
- 分析化学 分析化学
- 计算化学的计算化学
- 人工智能的人工智能
背景情况:
- 科瓦茨保留指数 (RI) 对于气相色谱中化学物质的识别至关重要.
- 手动创建RI库是耗时和劳动密集的.
研究的目的:
- 开发一个深度神经网络,从化学结构中预测RI值.
- 通过预测RI值来提高化学识别方法和光谱库质量.
- 量化个人RI值预测的预测不确定性.
主要方法:
- 利用深度神经网络 (人工智能保留指数 - AIRI网络) 来预测化学结构的RI值.
- 采用了8个网络的集合来通过标准偏差估计预测不确定性.
- 纠正预测的标准偏差以与观察到的错误保持一致.
主要成果:
- AIRI网络实现了平均绝对误差15.1和95百分位数绝对误差46.5.5的平均绝对误差.
- 预测的RI值被整合到NIST EI-MS光谱库中.
- 不确定性量化方法导致Z分数的标准偏差为1.52.
结论:
- 深度神经网络可以准确预测Kováts的保留指数,大大减少了图书馆创建的劳动力.
- 开发的AI模型提高了化学识别准确性和光谱库质量.
- 准确的不确定性估计对于人工智能驱动的预测模型在染色学中的实际应用至关重要.
相关概念视频
01:03Prediction Intervals
2.3K
The interval estimate of any variable is known as the prediction interval. It helps decide if a point estimate is dependable.
However, the point estimate is most likely not the exact value of the population parameter, but close to it. After calculating point estimates, we construct interval estimates, called confidence intervals or prediction intervals. This prediction interval comprises a range of values unlike the point estimate and is a better predictor of the observed sample value, y.
However, the point estimate is most likely not the exact value of the population parameter, but close to it. After calculating point estimates, we construct interval estimates, called confidence intervals or prediction intervals. This prediction interval comprises a range of values unlike the point estimate and is a better predictor of the observed sample value, y.
2.3K
01:52Regression Toward the Mean
6.3K
Regression toward the mean (“RTM”) is a phenomenon in which extremely high or low values—for example, and individual’s blood pressure at a particular moment—appear closer to a group’s average upon remeasuring. Although this statistical peculiarity is the result of random error and chance, it has been problematic across various medical, scientific, financial and psychological applications. In particular, RTM, if not taken into account, can interfere when...
6.3K
01:29Measures of Intelligence
7.3K
Psychologists measure intelligence by using standardized tests that produce a score known as the intelligence quotient or IQ. To understand IQ tests, it's important to recognize the key principles behind their construction: validity, reliability, and standardization.
Validity refers to how well a test measures what it claims to measure. An intelligence test should accurately assess intelligence rather than another characteristic, like anxiety. Criterion validity is one way to evaluate this;...
Validity refers to how well a test measures what it claims to measure. An intelligence test should accurately assess intelligence rather than another characteristic, like anxiety. Criterion validity is one way to evaluate this;...
7.3K
01:12Hindsight Biases
3.4K
Hindsight bias leads you to believe that the event you just experienced was predictable, even though it really wasn’t. In other words, you knew all along that things would turn out the way they did. Can you relate this to the phrase "Hindsight is 20/20" now?
3.4K
01:12Retrieval
115
Retrieval is the process of getting information out of memory storage and back into conscious awareness. This ability is essential for daily tasks like brushing hair and teeth, driving to work, and performing job duties. Retrieval occurs in three ways: recall, recognition, and relearning.
Recall involves accessing information without cues, such as during an essay test, where individuals must retrieve facts and concepts from memory unaided. Another example is remembering the name of a colleague...
Recall involves accessing information without cues, such as during an essay test, where individuals must retrieve facts and concepts from memory unaided. Another example is remembering the name of a colleague...
115
01:19Interpretation of Confidence Intervals
5.7K
A confidence interval is a better estimate of the population than a point estimate, as it uses a range of values from a sample instead of a single value.
Confidence intervals have confidence coefficients that are crucial for their interpretation. The most common confidence coefficients are 0.90, 0.95, and 0.99, which can be written as percentages–90%, 95%, and 99%, respectively.
Suppose a person calculates a confidence interval with a confidence coefficient of 0.95. In that case, they can...
Confidence intervals have confidence coefficients that are crucial for their interpretation. The most common confidence coefficients are 0.90, 0.95, and 0.99, which can be written as percentages–90%, 95%, and 99%, respectively.
Suppose a person calculates a confidence interval with a confidence coefficient of 0.95. In that case, they can...
5.7K