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July issue now live!

Our July issue is now live and includes research on adverse drug reactions, multi-fidelity Bayesian optimization, rare event sampling, and much more!

Announcements

  • We’re seeking an editor with experience in computational biology, bioinformatics and systems biology who has a critical eye, a deep understanding of their subject and beyond, and who can think on their feet as a permanent member of the editorial team!

  • A conceptual illustration of mathematics, with equations floating around.

    In this cross-journal Collection, we aim to bring together research on physics-informed machine learning, which uses prior available knowledge in the form of physical laws and equations to improve the training of machine learning models, making these predictive models potentially more efficient, robust, and trustworthy.

    Open for submissions
  • 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.

  • 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.

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  • The adoption of generative artificial intelligence (AI) code assistants in scientific software development is promising, but user studies across an array of programming contexts suggest that programmers are at risk of over-reliance on these tools, leading them to accept undetected errors in generated code. Scientific software may be particularly vulnerable to such errors because most research code is untested and scientists are undertrained in software development skills. This Comment outlines the factors that place scientific code at risk and suggests directions for research groups, educators, publishers and funders to counter these liabilities.

    • Gabrielle O’Brien
    Comment
  • Many humanists are skeptical of language models and concerned about their effects on universities. However, researchers with a background in the humanities are also actively engaging with artificial intelligence — seeking not only to adopt language models as tools, but to steer them toward a more flexible, contextual representation of written culture.

    • Ted Underwood
    Comment
  • Decision-making inherently involves cause–effect relationships that introduce causal challenges. We argue that reliable algorithms for decision-making need to build upon causal reasoning. Addressing these causal challenges requires explicit assumptions about the underlying causal structure to ensure identifiability and estimatability, which means that the computational methods must successfully align with decision-making objectives in real-world tasks.

    • Christoph Kern
    • Unai Fischer-Abaigar
    • Frauke Kreuter
    Comment