Cheminformatics articles within Communications Materials

Featured

• Article
  06 November 2023 | Open Access

  Machine learning-derived reaction statistics for 3D spectroimaging of copper sulfidation in heterogeneous rubber/brass composites

  Copper sulfidation in the rubber/brass interface of tires during aging is still not well understood. Here, the 3D spatial location and chemical states of copper species in a rubber/brass composite are visualized and tracked by 3D X-ray spectroimaging with data-driven machine learning analysis.

  • Hirosuke Matsui
  • , Yuta Muramoto
  •  & Mizuki Tada

• Article
  03 December 2022 | Open Access

  Bioplastic design using multitask deep neural networks

  Biodegradable polyhydroxyalkanoates are promising replacements for non-degradable plastics. Here, neural network property predictors are applied to a search space of approximately 1.4 million candidates, identifying 14 polyhydroxyalkanoates that could replace widely used petroleum-based plastics.

  • Christopher Kuenneth
  • , Jessica Lalonde
  •  & Ghanshyam Pilania

• Article
  19 March 2021 | Open Access

  Machine learning autonomous identification of magnetic alloys beyond the Slater-Pauling limit

  Finding materials with large magnetization is highly desirable for technological applications. Here, a machine learning autonomous search and automated combinatorial synthesis reveal that multi-element alloys with Ir and Pt impurities have a magnetization exceeding the Slater-Pauling limit of Fe₇₅Co₂₅.

  • Yuma Iwasaki
  • , Ryohto Sawada
  •  & Masahiko Ishida