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August issue now live!

Our August issue is now live, including quantum solvers for an NP-complete problem, a generative model for information metamaterial design, a method for designing functional RNAs, and much more!

Announcements

  • Glowing number five, in yellow transparent glass material, standing out on dark background.

    We mark our fifth anniversary with a selection of articles published in Nature Computational Science over the past five years, curated by our editorial team, together with specially commissioned opinion pieces, one per issue of 2026, from experts discussing the pressing challenges of different fields.

  • AI robot with circuit, chemical structure and program code on a black background.

    Digital twins are computational representations of complex systems that are continuously informed by data. In the context of biological systems, these are rapidly emerging as a powerful paradigm for transforming drug discovery. With this Collection, we invite contributions that advance the foundations and applications of high-fidelity digital twins in drug discovery.

    Open for submissions
  • Aerial view of a crowd connected by lines.

    The use of computational methods and tools to deepen our understanding of long-standing questions in the social sciences has been rapidly growing in recent years. This Collection includes manuscripts published by Nature Computational Science – from research papers to Review articles and opinion pieces – that are relevant to computational social science.

  • A molecular structure with particles on color gradient background.

    Generative models have gained widespread attention in recent years due to their inverse design capabilities and their potential to accelerate the molecular design and discovery processes. This Collection includes manuscripts published by Nature Computational Science that apply and develop generative modeling tools for small molecule design and discovery.

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    As large language models begin to plan and run experiments on their own, the reflex is to demand that they be interpretable before they are trusted. We argue that what grounds trust in autonomous science is not a view inside the model; it is provenance: a complete, re-openable record of what was reasoned, done and measured that can be audited and set right when it is wrong, making autonomy a corrective for the literature’s biases rather than a threat to rigor. Interpretability remains valuable, but the record is the gateway to trust.

    • Robert MacKnight
    • Ivan M. Novitskiy
    • Gabe Gomes
    Comment
  • Privacy, utility, and efficiency benchmarks have advanced privacy-preserving genome-wide association studies (GWAS) but often fall short of supporting organizational decisions about responsible data sharing. Future benchmarks should connect formal guarantees and assumptions to institutional risk, accountability, and decision making.

    • Natnatee Dokmai
    Comment
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    We highlight how AlphaFold2 has advanced protein design and inspired the development of artificial intelligence-driven infrastructures for scientific discovery.

    Editorial
  • Geographical disparities regarding the availability of GPU hardware are becoming a structural constraint on scientific participation itself and must be addressed.

    Editorial