3DCS: Datasets and Benchmark for Evaluating Conformational Sensitivity in Molecular Representations

Abstract

3DCS is a benchmark for measuring conformational sensitivity in molecular representations. It combines three large-scale datasets with a unified Geometry-Chirality-Energy evaluation framework to test whether representations capture geometric variation, molecular chirality, and energy landscapes.

In brief

A benchmark for evaluating whether molecular representations preserve geometry, chirality, and conformational energy.