LoQI: Scalable Low-Energy Molecular Conformer Generation with Quantum Mechanical Accuracy

This dataset is the supplementary data/ folder from the root of the LoQI repository (conformer generation with diffusion and flow-matching models).Repository: https://github.com/isayevlab/LoQIFolder location in project:data/ (project root)Contents of data/:chembl3d_stereo/processed/: preprocessed train/val/test tensors and metadata used by the codebaseloqi.ckpt: pretrained LoQI diffusion checkpointloqi_flow.ckpt: pretrained LoQI flow-matching checkpointsha256sums.txt: SHA-256 checksums for all files in this packageProcessed split files include:train_h.pt, val_h.pt, test_h.pt (processed molecule data)split-specific feature arrays/pickles (atom types, bond types, charges, aromatic/ring flags, hybridization, bond lengths, angles, dihedrals, valency, and related metadata)test-only helper files: test_rot_bonds_h.pt, test_cremp_h.pt, test_small_h.ptIntegrity verification:From repository root, run:sha256sums.txtAll entries should return “OK”.Notes:Paths in sha256sums.txt are repository-relative (starting with data/).If any file is regenerated, recompute checksums before redistribution.