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Constructing machine learning interatomic potentials with minimum amount of ab initio data

  • Wentao Zhang
  • Xingxing Wu
  • Lin-Wang Wang
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  • Advances in microscopy have long focused on improving resolution, throughput, and automation. The next transformation may lie in enabling microscopes to contribute to the reasoning that guides experiments. Recent advances in agentic artificial intelligence (AI) suggest a future in which microscopes do more than simply acquire images. Agentic systems could draw on prior knowledge, interpret experimental outcomes, and help design experiments. Such capabilities could transform electron microscopes from passive characterization tools into thinking systems that iteratively refine experimental protocols, generate hypotheses, and accelerate materials characterization and discovery. This emerging paradigm may also reshape the role of human scientists by enabling new forms of collaboration between researchers and intelligent instruments. We outline steps the community can take to support this transition, including expanding open access to scientific publications, building public repositories for electron microscopy data, and preserving and publishing negative experimental results.

    • Vida Jamali
    • Amirali Aghazadeh
    • Josh Kacher
    CommentOpen Access
  • Research and games both require the participant to make a series of choices. Active learning is a process borrowed from machine learning for algorithmically making choices that has become increasingly used to accelerate materials research. While this process may seem opaque to researchers outside the field of machine learning, examining active learning in games provides an accessible way to showcase the process and its virtues. Here, we examine active learning through the lens of the game Wordle to both explain the active learning process and describe the types of research questions that arise when using active learning for materials research.

    • Keith A. Brown
    CommentOpen Access
  • Renewable energy applications largely rely on transition metal catalysts. Similar to organocatalysts, p-block elements exhibit transition-metal-like catalytic performances. Si Zhou and co-workers review the latest advances in p-block elements as catalysts for energy conversion to deeply understand the concept of metal-free catalysis and establish the design principles for p-block catalysts.

    • Zhen Zhou
    CommentOpen Access
  • While the theory of imperfections in solids is firmly established, procedures for first-principles calculations of defect quantities continue to evolve. A plethora of ad hoc correction schemes is being replaced by sophisticated self-consistent procedures that will enable more quantitative predictions of the formation energies of defect species and their spectroscopic signatures.

    • Aron Walsh
    CommentOpen Access

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