PaddleMaterials: An End-to-End Deep Learning Toolkit for Materials Science
Xuwei Liu, Zhimin Zhang, Xiaoguang Hu, Zhongwei Liu, Yuanhui Sun, Jun Huo, Hua Wu, Haifeng Wang
Abstract
Machine learning supports materials design, atomistic simulation and experimental characterization, yet models and workflows remain fragmented. We present PaddleMaterials, an open-source framework integrating heterogeneous materials-learning tasks while preserving task-specific representations and scientific semantics. It unifies data processing, training, evaluation, pretrained-model management and workflows across six task classes: property prediction, structure generation, machine-learning interatomic potentials, electronic-structure fields, spectrum elucidation and microscopy image processing. Task interfaces record physical quantities, units, aggregation conventions and references, making cross-task composition verifiable. A shared compiler backend enables switching from dynamic-graph to compiled execution through one setting, using graph optimization, operator fusion and hardware-targeted code generation without changing model definitions. Across 65 model instances in 11 groups, compiled execution accelerated every instance in eight groups, with group median speedups of 11%-224% and group maximum speedups of 11%-336%. Case studies on LiMnO2 and toluene link structure generation or spectrum elucidation, interatomic-potential relaxation, property prediction and electron-density prediction, using same-geometry density functional theory (DFT) calculations as references. For LiMnO2, predicted formation energies for generated and relaxed structures differed from same-geometry PBE+U references by at most 7 meV per atom, while the computational cost of model steps was less than one-twentieth of a DFT single-point calculation. PaddleMaterials extends unified materials workflows beyond conventional property, potential and structure-generation tasks while supporting verifiable cross-task operations and compiled execution.