UC Berkeley – Generating 3D Molecular Conformers via Equivariant Coarse-Graining and Aggregated Attention
<!– –>Figure 1: CoarsenConf architecture. <!– (I) The encoder $q_phi(z| X, mathcal{R})$ takes the fine-grained (FG) ground truth conformer $X$, RDKit approximate conformer $mathcal{R}$ , and coarse-grained (CG) conformer $mathcal{C}$ as inputs (derived from $X$ and a predefined CG strategy), and outputs a variable-length equivariant CG representation via equivariant message passing and point convolutions. (II)…