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.
Links
Where it is published
- Materials Cloud Archive record archive.materialscloud.org/records/783j8-8h324 ↗
landing page · from archive materialscloud org
- DOI doi.org/10.24435/materialscloud:2018.0011/v4 ↗
DOI / persistent id · from archive materialscloud org
Catalogue records · 1
- InvenioRDM API archive.materialscloud.org/api/records/783j8-8h324 ↗
metadata API · from archive materialscloud org
Topics
- Stated by source
- Genetic algorithms · Machine-learning · MARVEL · metal organic frameworks · Optimisation · Robotic synthesi · Synthesis
- From keywords
- Computer Science & AI · Engineering · Life Sciences · Machine learning · Metal organic frameworks · Optimisation
Provenance · 1 source records, 19 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Materials Cloud Archive | 783j8-8h324 | 2 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[field].anzsrc:field:340207 | mapping · archive materialscloud org | vocabulary-mapper@1.0.0 | keywords['Metal-Organic frameworks'] |
| concepts[field].anzsrc:field:490304 | mapping · archive materialscloud org | vocabulary-mapper@1.0.0 | keywords['Optimisation'] |
| concepts[field].anzsrc:group:4611 | mapping · archive materialscloud org | vocabulary-mapper@1.0.0 | keywords['Machine learning'] |
| concepts[field].local:field:computer-science-ai | mapping · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[field].local:field:engineering | mapping · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:genetic-algorithms | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:machine-learning | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:marvel | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:metal-organic-frameworks | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:optimisation | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:robotic-synthesi | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:synthesis | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| description | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | /metadata/description |
| license | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| publication_date | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| title | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | /metadata/title |
| updated_date | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 |