Dataset · Hugging Face

EscheWang/3dcs-rotation

Name: 3dcs-rotation
Creator: EscheWang
License: cc-by-sa-4.0
Keywords: license:cc-by-sa-4.0, size_categories:1M<n<10M, format:parquet, format:optimized-parquet, modality:tabular, modality:text, modality:timeseries, modality:3d, library:datasets, library:dask, library:polars, library:mlcroissant, region:us, chemistry, molecules

3DCS Rotation (Geometry) Dataset The rotation (geometry) dataset of the 3DCS benchmark (Geometry axis of the Geometry–Chirality–Energy framework). It has 1,559,779 rows (one per molecule) and 10,097,643 conformers, stored in 14 parquet files (7.53 GB). This repository is a standalone copy of the rotation config of the combined dataset EscheWang/3dcs. The parquet files are byte-identical. Paper (ICLR 2026): https://openreview.net/forum?id=JAb0y8lkqL Code (evaluation toolkit… See the full description on the dataset page: https://huggingface.co/datasets/EscheWang/3dcs-rotation.

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Author / organization	EscheWang
License (as declared)	cc-by-sa-4.0
Downloads	132 (as reported by Hugging Face)
Likes	0
Created	30 January 2026
Last updated at source	18 September 2026

chemistrymolecules3dconformersbenchmarkmolecular-representation

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