Structural representation of a molecule with highlighted bond patterns

September Issue

Xu, LC., Tang, MJ., An, J. et al. A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis planning.

  • Li-Cheng Xu
  • Miao-Jiong Tang
  • Yuan Qi
Article

Announcements

  • A robot arm conducting a chemical experiment.

    This Nature conference, held in Hefei in September 2025, will explore advances in technologies such as AI, robotics and machine learning for the acceleration of chemical research. Experts will discuss advances in automated synthesis, the exploration of chemical space,progress towards lowering barriers to lab automation and addressing challenges in autonomous experimental design.

  • A depiction of Artificial Intelligence

    This virtual Nature Conference will take place 16-17 October. The conference will focus on positive, open, and interdisciplinary discussions on the use of AI and machine intelligence for research automation and scientific discovery. There will be four main sessions on the themes of Generative AI-Powered Discovery, AI in Scientific Discovery, Self-Driving Laboratories and Characterisation Methods.

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  • Powerful generative AI models for designing biological macromolecules are being developed, with applications in medicine, biotechnology and materials science, but these models are expensive to train and modify. Leyva et al. introduce the Key-Cutting Machine, an optimization-based platform for proteins and peptides that iteratively leverages structure prediction to match desired backbone geometries.

    • Yan C. Leyva
    • Marcelo D. T. Torres
    • Carlos A. Brizuela
    ArticleOpen Access
  • Choi et al. introduce a machine learning model that integrates diverse multi-view data to predict disease phenotypes. The model includes an interpretable explainer that identifies interacting biological features, such as synergistic genes in astrocytes and microglia associated with Alzheimer’s disease.

    • Jerome J. Choi
    • Noah Cohen Kalafut
    • Daifeng Wang
    Article
  • ALL-conformations, a dataset capturing the full range of experimentally observed conformations of CDR loops, T cell and antibody regions interacting with antigen targets, is introduced. ITsFlexible—a deep learning tool trained on this new dataset—advances predictions of immune receptor structural dynamics.

    • Fabian C. Spoendlin
    • Monica L. Fernández-Quintero
    • Charlotte M. Deane
    ArticleOpen Access