ART Polymerization Networks: Reaction Data for Automated Exploration

Reaction network data underpinning the paper 'Accelerating Reaction Network Explorations with Automated Reaction Template Extraction and Application' by Jan P. Unsleber. The data was published in 2023 on ChemRxiv and originates from research at ETH Zurich. It likely contains information on polymerization reactions and network structures.

Use Cases

• Benchmarking automated reaction template extraction algorithms based on the provided reaction networks.
• Training machine learning models for reaction prediction using the underlying network data.
• Validating computational methods for exploring chemical reaction spaces, as referenced in the paper's title.

Strengths

• Data is directly linked to a peer-reviewed preprint on ChemRxiv with a DOI (10.26434/chemrxiv-2023-lgnrm).
• Associated with research from ETH Zurich, a leading institution in the field.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment for large-scale ML tasks.

Provenance

Source

Jan P. Unsleber, ETH Zurich

Collection Method

Generated from computational chemistry research, as described in the associated paper.