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Structure · dataset · 2019

Capturing chemical intuition in synthesis of metal-organic frameworks

Listed in Materials Cloud Archive

We report a methodology using machine learning to capture chemical intuition from a set of (partially) failed attempts to synthesize a metal organic framework.

Description

We define chemical intuition as the collection of unwritten guidelines used by synthetic chemists to find the right synthesis conditions. As (partially) failed experiments usually remain unreported, we have reconstructed a typical track of failed experiments in a successful search for finding the optimal synthesis conditions that yields HKUST-1 with the highest surface area reported to date.

We illustrate the importance of quantifying this chemical intuition for the synthesis of novel materials.

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Provenance · 1 source records, 19 field assertions
SourceKeyLast seenRaw
Materials Cloud Archive783j8-8h3242 d agoJSON v1
FieldAssertionExtractorEvidence
access_levelsource · archive materialscloud orgconnector:archive_materialscloud_org@1.0.0
concepts[field].anzsrc:field:340207mapping · archive materialscloud orgvocabulary-mapper@1.0.0keywords['Metal-Organic frameworks']
concepts[field].anzsrc:field:490304mapping · archive materialscloud orgvocabulary-mapper@1.0.0keywords['Optimisation']
concepts[field].anzsrc:group:4611mapping · archive materialscloud orgvocabulary-mapper@1.0.0keywords['Machine learning']
concepts[field].local:field:computer-science-aimapping · archive materialscloud orgconnector:archive_materialscloud_org@1.0.0
concepts[field].local:field:engineeringmapping · archive materialscloud orgconnector:archive_materialscloud_org@1.0.0
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concepts[topic].invenio_subject:archive_materialscloud_org:genetic-algorithmssource · archive materialscloud orgconnector:archive_materialscloud_org@1.0.0
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concepts[topic].invenio_subject:archive_materialscloud_org:marvelsource · archive materialscloud orgconnector:archive_materialscloud_org@1.0.0
concepts[topic].invenio_subject:archive_materialscloud_org:metal-organic-frameworkssource · archive materialscloud orgconnector:archive_materialscloud_org@1.0.0
concepts[topic].invenio_subject:archive_materialscloud_org:optimisationsource · archive materialscloud orgconnector:archive_materialscloud_org@1.0.0
concepts[topic].invenio_subject:archive_materialscloud_org:robotic-synthesisource · archive materialscloud orgconnector:archive_materialscloud_org@1.0.0
concepts[topic].invenio_subject:archive_materialscloud_org:synthesissource · archive materialscloud orgconnector:archive_materialscloud_org@1.0.0
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publication_datesource · archive materialscloud orgconnector:archive_materialscloud_org@1.0.0
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updated_datesource · archive materialscloud orgconnector:archive_materialscloud_org@1.0.0