EscheWang/3dcs

3DCS: Datasets and Benchmark for Evaluating Conformational Sensitivity in Molecular Representations 3DCS is a benchmark for 3D conformational sensitivity in molecular representations (MRs). It tests whether the representations of different conformers of the same molecule (i) preserve geometric variation, (ii) capture chirality, and (iii) reflect the energy landscape. This is the Geometry–Chirality–Energy (GCE) evaluation framework from the ICLR 2026 paper. This repository holds… See the full description on the dataset page: https://huggingface.co/datasets/EscheWang/3dcs.

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