Introduction: rmd17 is a dataset for molecular dynamics simulation, containing trajectory data of various molecules under different temperatures and pressures. These data can be used to train and validate molecular dynamics models, helping to study the motion laws and interactions of molecules.
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Introduction: qm9 is a quantum chemistry dataset, containing the geometric structures, energies, forces, and other quantum chemical properties of a large number of small molecules. This dataset is widely used for training and validating quantum chemistry models, helping to study the electronic structure and chemical reactions of molecules.
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FUll_rmd17: The complete experimental code for rmd17, including the entire process of data preprocessing, model training, and validation.
File Path: ./FUll_rmd17
Del_rmd17_coord: The code for ablation experiments related to coordinates on the rmd17 dataset.
File Path: ./Del_rmd17_coord
Del_rmd17_res: The code for ablation experiments related to results on the rmd17 dataset.
File Path: ./Del_rmd17_res
FULL_qm9: The complete experimental code for qm9, including the entire process of data preprocessing, model training, and validation.
File Path: ./FULL_qm9