AMShortcut:一种用于非晶材料逆向设计的高效推理与训练模型 / AMShortcut: An Inference- and Training-Efficient Inverse Design Model for Amorphous Materials
1️⃣ 一句话总结
这篇论文提出了一种名为AMShortcut的新型高效生成模型,它能够根据指定的材料性能,快速、准确地逆向设计出具有复杂原子排列结构的非晶材料,从而大大提升了材料研发的效率。
Amorphous materials are solids that lack long-range atomic order but possess complex short- and medium-range order. Unlike crystalline materials that can be described by unit cells containing few up to hundreds of atoms, amorphous materials require larger simulation cells with at least hundreds or often thousands of atoms. Inverse design of amorphous materials with probabilistic generative models aims to generate the atomic positions and elements of amorphous materials given a set of desired properties. It has emerged as a promising approach for facilitating the application of amorphous materials in domains such as energy storage and thermal management. In this paper, we introduce AMShortcut, an inference- and training-efficient probabilistic generative model for amorphous materials. AMShortcut enables accurate inference of diverse short- and medium-range structures in amorphous materials with only a few sampling steps, mitigating the need for an excessive number of sampling steps that hinders inference efficiency. AMShortcut can be trained once with all relevant properties and perform inference conditioned on arbitrary combinations of desired properties, mitigating the need for training one model for each combination. Experiments on three amorphous materials datasets with diverse structures and properties demonstrate that AMShortcut achieves its design goals.
AMShortcut:一种用于非晶材料逆向设计的高效推理与训练模型 / AMShortcut: An Inference- and Training-Efficient Inverse Design Model for Amorphous Materials
这篇论文提出了一种名为AMShortcut的新型高效生成模型,它能够根据指定的材料性能,快速、准确地逆向设计出具有复杂原子排列结构的非晶材料,从而大大提升了材料研发的效率。
源自 arXiv: 2603.29812