Boron-assisted synthesis of compositionally complex amorphous oxides via short-range-order-constrained generative design

作者：Honglin Li, Chuhao Liu, Yongfeng Guo, Xiao‐San Luo, Yijie Chen, Guangsheng Liu, Yu Li, Zhenyu Wang, Jianzhuo Wu, Shouwei Zuo, Zhen Luo, Cheng Peng, Qinyu Jiang, Jialu Li, Cheng Ma, Zhuohang Xie, Jian Lv, Yufei Ding, Huabin Zhang, Mufan Li, Yanchao Wang, Wanlu Li · 发表于：Zenodo (CERN European Organization for Nuclear Research) · 年份：2026 · DOI：10.5281/zenodo.21846047 · 研究领域：Computer science、Algorithm、Artificial intelligence、Data mining、Computational science、Engineering drawing

"ApolloX-main.zip": the ApolloX source code "data.zip" : the training dataset. It includes : "poscar": 10000 random structures in POSCAR format "cif": the random structures in CIF format "train_set_scaled.csv", "test_set_scaled.csv", "val_set_scaled.csv": the standardized PDMs(pair distribution matrices) of the training set, test set, and validation set, respectively "with_cif_train.csv", "with_cif_test.csv", "with_cif_val.csv" : the training set, test set, and validation set, respectively, which saves both the structure information(CIF) and PDMs. "train.feather","test.feather", "val.feather": the "feather" format of "with_cif_train.csv", "with_cif_test.csv", "with_cif_val.csv" "train.pkl","test.pkl","val.pkl": the serialized (pickle) format of "with_cif_train.csv", "with_cif_test.csv", "with_cif_val.csv" "scaler_stats.txt" : the mean values and standard deviations of the training set "models.zip“ : the trained Cond-CDVAE model checkpoints used for structure generation and evaluation "apollox.yaml": the configuration YAML file matching the setup used in the paper "eval_recon.zip": the reconstructed 1000 structures used to compute reconstruction errors, uniqueness and coverage "final_generated_structures.zip": the newly generated 500 structures used to compute novelty fraction