Publications by authors named "Roger Highfield"

The role of AI within science is growing. Here we assess its impact on research and argue that AI often lacks reproducibility, transparency, objectivity, and mechanistic understanding. To ensure AI benefits research, we need to develop forms of AI that are fully compatible with the scientific method.

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Article Synopsis
  • The global pandemic highlighted the shortcomings of the traditional drug discovery process, revealing it to be costly, inefficient, and slow, particularly in screening potential antiviral compounds.
  • By merging machine learning techniques with physics-based methods, researchers are finding new ways to enhance the drug discovery workflow, capitalizing on the strengths of both approaches.
  • This innovative method relies on supercomputing capabilities, allowing for large-scale calculations, which have successfully identified lead antiviral compounds targeting COVID-19 proteins.
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With the relentless rise of computer power, there is a widespread expectation that computers can solve the most pressing problems of science, and even more besides. We explore the limits of computational modelling and conclude that, in the domains of science and engineering which are relatively simple and firmly grounded in theory, these methods are indeed powerful. Even so, the availability of code, data and documentation, along with a range of techniques for validation, verification and uncertainty quantification, are essential for building trust in computer-generated findings.

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Many believe that the future of innovation lies in simulation. However, as computers are becoming ever more powerful, so does the hyperbole used to discuss their potential in modelling across a vast range of domains, from subatomic physics to chemistry, climate science, epidemiology, economics and cosmology. As we are about to enter the era of quantum and exascale computing, machine learning and artificial intelligence have entered the field in a significant way.

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The current interest in big data, machine learning and data analytics has generated the widespread impression that such methods are capable of solving most problems without the need for conventional scientific methods of inquiry. Interest in these methods is intensifying, accelerated by the ease with which digitized data can be acquired in virtually all fields of endeavour, from science, healthcare and cybersecurity to economics, social sciences and the humanities. In multiscale modelling, machine learning appears to provide a shortcut to reveal correlations of arbitrary complexity between processes at the atomic, molecular, meso- and macroscales.

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What makes one person more intellectually able than another? Can the entire distribution of human intelligence be accounted for by just one general factor? Is intelligence supported by a single neural system? Here, we provide a perspective on human intelligence that takes into account how general abilities or "factors" reflect the functional organization of the brain. By comparing factor models of individual differences in performance with factor models of brain functional organization, we demonstrate that different components of intelligence have their analogs in distinct brain networks. Using simulations based on neuroimaging data, we show that the higher-order factor "g" is accounted for by cognitive tasks corecruiting multiple networks.

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