2022
DOI: 10.1557/s43577-022-00417-z
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When not to use machine learning: A perspective on potential and limitations

Abstract: The unparalleled success of artificial intelligence (AI) in the technology sector has catalyzed an enormous amount of research in the scientific community. It has proven to be a powerful tool, but as with any rapidly developing field, the deluge of information can be overwhelming, confusing, and sometimes misleading. This can make it easy to become lost in the same hype cycles that have historically ended in the periods of scarce funding and depleted expectations known as AI winters. Furthermore, although the … Show more

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Cited by 31 publications
(15 citation statements)
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“…However, such models are not "uncertainty aware", i.e., they do not produce a measure of confidence on any given training example. As ML methods are inherently interpolative procedures, 59 knowing when data drifts out-of-sample is of key importance. UQ is a set of statistical methods broadly classified as predictive methods for estimating the statistical uncertainty.…”
Section: ■ Methodsmentioning
confidence: 99%
See 1 more Smart Citation
“…However, such models are not "uncertainty aware", i.e., they do not produce a measure of confidence on any given training example. As ML methods are inherently interpolative procedures, 59 knowing when data drifts out-of-sample is of key importance. UQ is a set of statistical methods broadly classified as predictive methods for estimating the statistical uncertainty.…”
Section: ■ Methodsmentioning
confidence: 99%
“…Therefore, it is important to understand the applicability of our ML models to experimental data. Above all, a good model performance on experimental data can only be obtained when they are sampled from the same distribution as their training set made of simulated data . Therefore, the outcome is dictated by the degree of agreement between theory and experiment, which strongly depends on the level of theory and approximations used in the simulation, such as the treatment of the core-hole final state effects, edge alignment, and the finite temperature effects.…”
Section: Applicability To Experimental Datamentioning
confidence: 99%
“…In machine learning terminology, out-of-distribution prediction is an open problem. Nevertheless, it is imperative to reduce the gap between training data distribution and experimental data distribution …”
Section: Common Limitations and Caveats Of ML Application In Xafsmentioning
confidence: 99%
“…It is an open question, however, whether the QDFT results correspond to anything experimentally reproducible. Carbone warns about this kind of question and other caveats related to machine learning …”
Section: Molecular Theory Simulation and Real Learningmentioning
confidence: 99%
“…Carbone warns about this kind of question and other caveats related to machine learning. 113 As a complement to Table 1, Table 2 presents a summary of when current methods can be judged "sufficient." In no case should current methods be judged as sufficient for missioncritical applications.…”
Section: Molecular Theory Simulation and Real Learningmentioning
confidence: 99%