D3TaLES/OCELOT_Plus

Ocelot+ Dataset

Overview

The Ocelot+ dataset contains 33 million molecules, synthetically generated through combinatorial expansion of the largest connected fused ring scaffolds from the OCELOT dataset. This dataset extends OCELOT by providing a larger molecular space for molecular generation, property prediction, and deep learning applications.

Paper Reference

This dataset is used and described in detail in our paper:
MolGen-Transformer: A Molecule Language Model for the Generation and Latent Space Exploration of π-Conjugated Molecules available on ChemRxiv.

Source and More Information

• OCELOT Dataset: OCELOT: An Infrastructure for Data-Driven Research to Discover and Design Crystalline Organic Semiconductors
• License: MIT License