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).<br>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:<br>From repository root, run:<br>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.<br>

本数据集为LoQI仓库（基于扩散与流匹配模型的构象生成）根目录下的补充data/文件夹。<br>仓库地址：https://github.com/isayevlab/LoQI<br>项目内文件夹位置：data/（项目根目录）<br>data/文件夹内的内容如下：<br>chembl3d_stereo/processed/：存放代码库所用的预处理训练、验证、测试张量及元数据<br>loqi.ckpt：预训练LoQI扩散模型检查点（checkpoint）<br>loqi_flow.ckpt：预训练LoQI流匹配模型检查点（checkpoint）<br>sha256sums.txt：本数据包内所有文件的SHA-256校验和<br>已处理的拆分文件包括：<br>train_h.pt、val_h.pt、test_h.pt（已处理的分子数据）<br>各拆分专属的特征数组/序列化文件（pickle格式，涵盖原子类型、键型、电荷、芳香性/环标记、杂化方式、键长、键角、二面角、价态及相关元数据）<br>仅用于测试的辅助文件：test_rot_bonds_h.pt、test_cremp_h.pt、test_small_h.pt<br>完整性验证：<br>在仓库根目录下执行sha256sums.txt，所有条目均应返回"OK"。<br>注意事项：<br>sha256sums.txt内的路径为仓库相对路径（以data/开头）<br>若重新生成任意文件，请在重新分发前重新计算校验和。