Imaging · dataset · 2024
Data collection for "Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network Based Implicit Solvent Model"
Listed in ETH Zürich Research Collection
Data collection associated with the publication "Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network Based Implicit Solvent Model".
Description
Contains: - Complete dataset of molecular conformers and corresponding forces for each solvent as SDF (dataset_<solvent>.sdf zipped in solvents_set_1.zip, solvents_set_2.zip, solvents_set_3.zip) - Complete training data for the ML model in pytorch format (full_ds_<idx>.pt zipped in training_set_0_6.zip, training_set_7_13.zip, training_set_14_19.zip) - Complete external test data for the ML model in pytorch format (test_set.pt zipped in test_set.zip) - Example trajectory for the analysis (example_xtc_C1_water.xtc zipped in example_xtc_C1_water.zip) - NMR data (NMR_Measurements.zip)
Links
Where it is published
- ETH Zürich Research Collection record hdl.handle.net/20.500.11850/710355 ↗
landing page · from research collection ethz ch
- DOI doi.org/10.3929/ethz-b-000710355 ↗
DOI / persistent id · from research collection ethz ch
Catalogue records · 1
- OAI-PMH record research-collection.ethz.ch/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Awww.… ↗
metadata API · from research collection ethz ch
Topics
- From keywords
- Chemistry · Computer Science & AI · Earth & Environmental Science · Economics & Finance · Engineering · Humanities · Life Sciences · Materials Science · Mathematics & Statistics · Medicine & Health · Physics · Psychology & Behavioral Science · Social Science
- Inferred from text
- Cheminformatics and quantitative structure-activity relationships 80%
Provenance · 1 source records, 19 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| ETH Zürich Research Collection | oai:www.research-collection.ethz.ch:20.500.11850/710355 | 10 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].anzsrc:field:340404 | enrichment · research collection ethz ch | taxonomy-embedding@1.0.0 | title+keywords+description (80%) |
| concepts[field].local:field:chemistry | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:computer-science-ai | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:economics-finance | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:engineering | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:humanities | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:materials-science | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:mathematics-statistics | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:medicine-health | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:physics | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:psychology-behavioral | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| concepts[field].local:field:social-science | mapping · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| description | source · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | /metadata/dc/description |
| license | source · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | /metadata/dc/rights |
| publication_date | source · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | |
| title | source · research collection ethz ch | connector:research_collection_ethz_ch@1.0.0 | /metadata/dc/title |