GEOM: Energy-annotated molecular conformations for property prediction and molecular generation
This dataset addresses a bottleneck in molecular design for researchers in computational chemistry and drug discovery, though it is incremental as it builds on existing sampling and DFT methods.
The authors tackled the lack of large-scale datasets for molecular conformer ensembles by generating 37 million conformations for over 450,000 molecules, including 133,000 from QM9 and 317,000 with experimental data, to improve property prediction and molecular generation.
Machine learning (ML) outperforms traditional approaches in many molecular design tasks. ML models usually predict molecular properties from a 2D chemical graph or a single 3D structure, but neither of these representations accounts for the ensemble of 3D conformers that are accessible to a molecule. Property prediction could be improved by using conformer ensembles as input, but there is no large-scale dataset that contains graphs annotated with accurate conformers and experimental data. Here we use advanced sampling and semi-empirical density functional theory (DFT) to generate 37 million molecular conformations for over 450,000 molecules. The Geometric Ensemble Of Molecules (GEOM) dataset contains conformers for 133,000 species from QM9, and 317,000 species with experimental data related to biophysics, physiology, and physical chemistry. Ensembles of 1,511 species with BACE-1 inhibition data are also labeled with high-quality DFT free energies in an implicit water solvent, and 534 ensembles are further optimized with DFT. GEOM will assist in the development of models that predict properties from conformer ensembles, and generative models that sample 3D conformations.