Moritz Bensberg of ETH Zurich created this dataset for automated reaction network exploration of Eschenmoser-Claisen rearrangements. The data supports a 2023 publication and includes results from local sensitivity-driven refinement and different electronic structure model combinations. The dataset is hosted on Paperswithcode and is licensed as Open Access.
Use Cases
- Benchmarking local sensitivity analysis as a refinement metric based on the described methodology
- Comparing reaction network exploration outcomes with and without targeted refinement
- Evaluating the performance of different electronic structure model combinations like PBE0-D3//GFN2 and DLPNO-CCSD(T)//PBE-D3
Strengths
- Data is associated with a 2023 publication from ETH Zurich, suggesting academic rigor.
- Includes comparative data for networks explored with and without refinement, enabling method evaluation.
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.
- Last update date is unknown; freshness unverified.
Provenance
- Source
- ETH Zurich
- Collection Method
- Generated via automated reaction network exploration using computational chemistry methods.