Work

Data for "Grouper: symmetry-aware functional-group graph representations for generative exploration of chemical space"

Year: 2026

Type: dataset

Abstract: This repository hosts a .zip file (reproducibility-collection.zip) that contains all the scripts and the data for generating the figures displayed in the manuscript and supplementary information for "Grouper: symmetry-aware functional-group graph representations for generative exploration of chemical space" published in Nat. Comp. Sci. in 2026. The data is stored as a zip file. The PDF file README.pdf (and its markdown version README.md) contain all the information needed to locate the data and corresponding scripts.

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.20616591

Authors: Nehil-Puleo, Kieran, Craven, Nicholas, Cummings, Peter, McCabe, Clare

Institutions: Vanderbilt University, Heriot-Watt University

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: green

Funders: National Science Foundation, UK Research and Innovation

Awards: G6089156080, DMREF: Computational Discovery of Polymeric Membranes for Dehydration of Polar Solvents

OpenAlex ID: W7164136810

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