Matches in SemOpenAlex for { <https://semopenalex.org/work/W4205835102> ?p ?o ?g. }
Showing items 1 to 64 of
64
with 100 items per page.
- W4205835102 abstract "<p>One of the most common criticisms of machine learning is an assumed inability for models to extrapolate, i.e. to identify extraordinary materials with properties beyond those present in the training data set. To investigate whether this is indeed the case, this work takes advantage of density functional theory calculated properties (bulk modulus, shear modulus, thermal conductivity, thermal expansion, band gap and Debye temperature) to investigate whether machine learning is truly capable of predicting materials with properties that extend beyond previously seen values. We refer to these materials as extraordinary, meaning they represent the top 1% of values in the available data set. Interestingly, we show that even when machine learning is trained on a fraction of the bottom 99% we can consistently identify 3/4 of the highest performing compositions for all considered properties with a precision that is typically above 0.5. Moreover, we investigate a few different modeling choices and demonstrate how a classification approach can identify an equivalent amount of extraordinary compounds but with significantly fewer false positives than a regression approach. Finally, we discuss cautions and potential limitations in implementing such an approach to discover new record-breaking materials.</p>" @default.
- W4205835102 created "2022-01-26" @default.
- W4205835102 creator A5003301534 @default.
- W4205835102 creator A5008401924 @default.
- W4205835102 creator A5050610772 @default.
- W4205835102 creator A5056006831 @default.
- W4205835102 date "2019-08-09" @default.
- W4205835102 modified "2023-09-26" @default.
- W4205835102 title "Can Machine Learning Find Extraordinary Materials?" @default.
- W4205835102 doi "https://doi.org/10.26434/chemrxiv.9396623" @default.
- W4205835102 hasPublicationYear "2019" @default.
- W4205835102 type Work @default.
- W4205835102 citedByCount "1" @default.
- W4205835102 countsByYear W42058351022020 @default.
- W4205835102 crossrefType "posted-content" @default.
- W4205835102 hasAuthorship W4205835102A5003301534 @default.
- W4205835102 hasAuthorship W4205835102A5008401924 @default.
- W4205835102 hasAuthorship W4205835102A5050610772 @default.
- W4205835102 hasAuthorship W4205835102A5056006831 @default.
- W4205835102 hasBestOaLocation W42058351021 @default.
- W4205835102 hasConcept C105795698 @default.
- W4205835102 hasConcept C119857082 @default.
- W4205835102 hasConcept C121332964 @default.
- W4205835102 hasConcept C12267149 @default.
- W4205835102 hasConcept C154945302 @default.
- W4205835102 hasConcept C177264268 @default.
- W4205835102 hasConcept C199360897 @default.
- W4205835102 hasConcept C25376523 @default.
- W4205835102 hasConcept C33923547 @default.
- W4205835102 hasConcept C41008148 @default.
- W4205835102 hasConcept C41279357 @default.
- W4205835102 hasConcept C64869954 @default.
- W4205835102 hasConcept C83546350 @default.
- W4205835102 hasConcept C97355855 @default.
- W4205835102 hasConceptScore W4205835102C105795698 @default.
- W4205835102 hasConceptScore W4205835102C119857082 @default.
- W4205835102 hasConceptScore W4205835102C121332964 @default.
- W4205835102 hasConceptScore W4205835102C12267149 @default.
- W4205835102 hasConceptScore W4205835102C154945302 @default.
- W4205835102 hasConceptScore W4205835102C177264268 @default.
- W4205835102 hasConceptScore W4205835102C199360897 @default.
- W4205835102 hasConceptScore W4205835102C25376523 @default.
- W4205835102 hasConceptScore W4205835102C33923547 @default.
- W4205835102 hasConceptScore W4205835102C41008148 @default.
- W4205835102 hasConceptScore W4205835102C41279357 @default.
- W4205835102 hasConceptScore W4205835102C64869954 @default.
- W4205835102 hasConceptScore W4205835102C83546350 @default.
- W4205835102 hasConceptScore W4205835102C97355855 @default.
- W4205835102 hasLocation W42058351021 @default.
- W4205835102 hasOpenAccess W4205835102 @default.
- W4205835102 hasPrimaryLocation W42058351021 @default.
- W4205835102 hasRelatedWork W1996541855 @default.
- W4205835102 hasRelatedWork W2101819884 @default.
- W4205835102 hasRelatedWork W2803710604 @default.
- W4205835102 hasRelatedWork W2937631562 @default.
- W4205835102 hasRelatedWork W2979979539 @default.
- W4205835102 hasRelatedWork W3136979370 @default.
- W4205835102 hasRelatedWork W3194539120 @default.
- W4205835102 hasRelatedWork W3195168932 @default.
- W4205835102 hasRelatedWork W4205958290 @default.
- W4205835102 hasRelatedWork W4361795583 @default.
- W4205835102 isParatext "false" @default.
- W4205835102 isRetracted "false" @default.
- W4205835102 workType "article" @default.