Structure · dataset · 2024
Dataset with explit-solvent forces on organic molecules: Training set for ML-based implicit water model
Listed in ETH Zürich Research Collection
Description
This dataset contains: - Complete dataset of molecular conformers and corresponding forces as a SDF (dataset.sdf) - Complete training data for the ML model in pytorch format (train_set.pt) - Complete external test data for the ML model in pytorch format (test_set.pt) - Example trajectories for the analysis (Example_analysis_trajectories.tar.gz)
Links
Where it is published
- ETH Zürich Research Collection record hdl.handle.net/20.500.11850/667722 ↗
landing page · from research collection ethz ch
- DOI doi.org/10.3929/ethz-b-000667722 ↗
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
- Medicinal and biomolecular chemistry 69%
Provenance · 1 source records, 19 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| ETH Zürich Research Collection | oai:www.research-collection.ethz.ch:20.500.11850/667722 | 11 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:group:3404 | enrichment · research collection ethz ch | taxonomy-embedding@1.0.0 | title+keywords+description (69%) |
| 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 |