ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation Jungyoon Lee 1 Hannes Stärk 3

Predicting low-energy molecular conformations given a molecular graph is an important but challenging task in computational drug discovery. Existing stateof-the-art approaches either resort to large scale transformer-based models that diffuse over conformer fields, or use computationally expensive methods to generate initial structures and diffuse over torsion angles. In this work, we introduce Equivariant Transformer Flow (ET-Flow).