Fig. 2: Visualization of Uni-Mol+ ’s predicted conformations.
From: Data-driven quantum chemical property prediction leveraging 3D conformations with Uni-Mol+
Comparison of RDKit-generated conformation and predicted conformations from first (R = 0) and second (R = 1) iterations, superimposed onto the target DFT conformation. Corresponding RMSDs are provided, demonstrating Uni-Mol+ 's effectiveness in predicting accurate DFT equilibrium conformations. The abbreviations RMSD represents Root Mean Square Deviation. The conformations are provided in the Supplementary Data 1.
