Data · dataset · 2026
Dataset: Molecular Simulations Assisted by an Artificial Intelligence Agent
Listed in IISH Dataverse
Description
This Dataset is for the paper Molecular Simulations Assisted by an Artificial Intelligence Agent (ArIA). This set contains codes and full datasets used to reproduce the results shown in the paper. Dataset Structure This set contains three main directories: All the scripts require uv (docs.astral.sh/uv/getting-started/installation/) All the test scripts were tested in our local cluster with L40S GPU.
App_deployment This directory is used for deploying the ArIA chatbot. LoRA adapters trained in the `Model_development` directory are transferred here for use within the LangGraph framework. Make_prompt This directory contains scripts for generating synthetic prompts from ORCA input files, as well as synthetic reasoning texts (CoT, CoVe, ToT, GoT, and intrinsic reasoning) used for model fine-tuning.
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ORCA input files were generated with the method used in this paper: doi.org/10.1039/D4DD00366G. The scripts for calculating F1, classifying errors are also included in this directory. Model_development This directory is dedicated to LoRA adapter development.
It includes ORCA input file execution to ensure runnability, along with validation and feedback agents. Each directory is separated. Enter a directory to load and use the corresponding module.
Links
Where it is published
- Dataverse dataset page dataverse.nl/dataset.xhtml?persistentId=doi%3A10.34894%2FRNPTDS ↗
landing page · from datasets iisg amsterdam
- DOI doi.org/10.34894/rnptds ↗
DOI / persistent id · from datasets iisg amsterdam
Catalogue records · 1
- Dataverse API dataverse.nl/api/datasets/:persistentId/?persistentId=doi%3A10.34894%2FRNPT… ↗
metadata API · from datasets iisg amsterdam
Topics
- Stated by source
- Chemistry
- From keywords
- Chemistry · Computer Science & AI · Density functional theory · Physics
- Inferred from text
- Theoretical and computational chemistry 73%
Provenance · 1 source records, 12 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| IISH Dataverse | doi:10.34894/RNPTDS | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:group:3407 | enrichment · datasets iisg amsterdam | taxonomy-embedding@1.1.0 | title+keywords+description (73%) |
| concepts[field].dataverse_subject:chemistry | source · datasets iisg amsterdam | connector:datasets_iisg_amsterdam@1.0.0 | /subjects |
| concepts[field].local:field:chemistry | mapping · datasets iisg amsterdam | connector:datasets_iisg_amsterdam@1.0.0 | /subjects |
| concepts[field].local:field:computer-science-ai | mapping · datasets iisg amsterdam | connector:datasets_iisg_amsterdam@1.0.0 | /subjects |
| concepts[field].local:field:physics | mapping · datasets iisg amsterdam | connector:datasets_iisg_amsterdam@1.0.0 | /subjects |
| concepts[method].local:method:dft | mapping · datasets iisg amsterdam | vocabulary-mapper@1.0.0 | keywords['DFT'] |
| created_date | source · datasets iisg amsterdam | connector:datasets_iisg_amsterdam@1.0.0 | |
| description | source · datasets iisg amsterdam | connector:datasets_iisg_amsterdam@1.0.0 | /description |
| publication_date | source · datasets iisg amsterdam | connector:datasets_iisg_amsterdam@1.0.0 | |
| title | source · datasets iisg amsterdam | connector:datasets_iisg_amsterdam@1.0.0 | /name |
| updated_date | source · datasets iisg amsterdam | connector:datasets_iisg_amsterdam@1.0.0 | |
| version_label | source · datasets iisg amsterdam | connector:datasets_iisg_amsterdam@1.0.0 |