license:mit size_categories:n<1K format:csv modality:tabular library:datasets library:pandas library:mlcroissant library:polars region:us infinite-dataset-hub synthetic
---
license: mit
tags:
- infinite-dataset-hub
- synthetic
---

# ChemicalPropertyPredictor

tags: regression, material science, property prediction

_Note: This is an AI-generated dataset so its content may be inaccurate or false_

**Dataset Description:**

The 'ChemicalPropertyPredictor' dataset is designed to facilitate regression-based property prediction for materials science applications. Each entry contains a SMILES (Simplified Molecular Input Line Entry System) string representing the chemical structure of a compound. Alongside the SMILES, the dataset features a series of predicted material properties, such as melting point, boiling point, and solubility, which have been computed using machine learning models. The dataset is intended for use in training, validating, and testing predictive models that aim to estimate material properties from molecular structures.

**CSV Content Preview:**

```
id,smiles,melting_point,boiling_point,solubility,label
1,C(C(=O)O)N,85.0,221.0,0.1,Elastic
2,CCO,-111.3,174.0,1.2,Flexible
3,C1=CC=CC=C1Br,83.1,191.0,0.05,Gas
4,C1=CC=C(C=C1)C(C(=O)O)N,63.5,240.0,0.3,Hard
5,CC(C)O,-24.0,173.0,1.8,Soft
```

Please note that this is a hypothetical preview and not based on actual data. The properties and labels used here are invented for the purpose of illustration.

**Source of the data:**

The dataset was generated using the [Infinite Dataset Hub](https://huggingface.co/spaces/infinite-dataset-hub/infinite-dataset-hub) and microsoft/Phi-3-mini-4k-instruct using the query '':

- **Dataset Generation Page**: https://huggingface.co/spaces/infinite-dataset-hub/infinite-dataset-hub?q=&dataset=ChemicalPropertyPredictor&tags=regression,+material+science,+property+prediction
- **Model**: https://huggingface.co/microsoft/Phi-3-mini-4k-instruct
- **More Datasets**: https://huggingface.co/datasets?other=infinite-dataset-hub
