arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 2004.02569cs.LGcond-mat.mtrl-sciphysics.comp-phstat.ML

Gradient-Based Training and Pruning of Radial Basis Function Networks with an Application in Materials Physics

University of Helsinki(赫尔辛基大学);Helsinki Institute for Information Technology(赫尔辛基信息技术研究所);Helsinki Institute of Physics(赫尔辛基物理研究所)

Jussi Määttä, Viacheslav Bazaliy, Jyri Kimari, Flyura Djurabekova, Kai Nordlund, Teemu Roos

英文摘要:

Many applications, especially in physics and other sciences, call for easily interpretable and robust machine learning techniques. We propose a fully gradient-based technique for training radial basis function networks with an efficient and scalable open-source implementation. We derive novel closed-form optimization criteria for pruning the models for continuous as well as binary data which arise in a challenging real-world material physics problem. The pruned models are optimized to provide compact and interpretable versions of larger models based on informed assumptions about the data distribution. Visualizations of the pruned models provide insight into the atomic configurations that determine atom-level migration processes in solid matter; these results may inform future research on designing more suitable descriptors for use with machine learning algorithms.

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