datasets
Training and evaluation data, with the modality, task and licence stated up front. Listed live from the Hugging Face Hub.
Open_Reaction_Data
ORDerly: Styrene Mizoroki-Heck RAG-Ready Dataset
This repository contains chemical reaction data formatted for Retrieval-Augmented Generation (RAG) systems.
The data is a processed version of the ORDerly benchmark, specifically focusing on reaction conditions and forward/retro prediction tasks.
Dataset Structure
The data is split into 10,000-row Parquet chunks to prevent Out-of-Memory (OOM) errors during ingestion into vector databases.
It includes:
orderly_condition:… See the full description on the dataset page: https://huggingface.co/datasets/Azzindani/Open_Reaction_Data.ReactionSmiles
Reaction SMILES Dataset
A collated dataset of 3.4M unique chemical reaction SMILES strings compiled from multiple public sources for use in pre-training and fine-tuning chemical language models.
Reaction SMILES (Simplified Molecular Input Line Entry System) extend the standard SMILES notation to represent complete chemical reactions. They encode reactants, reagents/catalysts, and products in a single text string using the > delimiter:
reactants>reagents>products
For example:… See the full description on the dataset page: https://huggingface.co/datasets/Derify/ReactionSmiles.