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Machine learning interatomic potentials (MLIPs) enable materials simulations at extended length and time scales with near-ab initio accuracy. They have broad applications in the study and design of materials. Here, we discuss recent advances, challenges, and the outlook for MLIPs.
The electrocatalytic nitrogen reduction reaction is a promising alternative to the Haber–Bosch process. However, the reproducibility and reliability of this process suffer from the persistence of false positives. Computational tools have the potential to alleviate this issue but several challenges must be addressed.
Artificial intelligence (AI) drives innovation across society, economies and science. We argue for the importance of building AI technology according to open-source principles to foster accessibility, collaboration, responsibility and interoperability.
Progress towards universal access to safe drinking water and nutritious food has been moving forward at a slower than desired rate. Computational tools can help accelerate progress towards these goals, but solutions need to be open source, and designed, developed and implemented in a participatory manner.
Rapid urban expansion presents a major challenge to delivering the United Nations Sustainable Development Goals. Urban populations are forecast to increase by 2.2 billion by 2050, and business as usual will condemn many of these new citizens to lives dominated by disaster risk. This need not be the case. Computational science can help urban planners and decision-makers to turn this threat into a time-limited opportunity to reduce disaster risk for hundreds of millions of people.
Social media and other internet platforms are making it even harder for researchers to investigate their effects on society. One way forward is user-sourced data collection of data to be shared among many researchers, using robust ethics tools to protect the interests of research participants and society.
The prediction of stable crystal structures is an important part of designing solid-state crystalline materials with desired properties. Recent advances in structural feature representations and generative neural networks promise the ability to efficiently create new stable structures to use for inverse design and to search for materials with tailored functionalities.
Accelerating climate action requires harnessing the power of decision-support tools in new ways. This vision cannot be realized without interdisciplinary computational scientists that are capable of integrating knowledge from the environmental, social and cognitive sciences.
As artificial intelligence (AI) proliferates, synthetic chemistry stands to benefit from its progress. Despite hidden variables and ‘unknown unknowns’ in datasets that may impede the realization of a digital twin for the laboratory flask, there are many opportunities to leverage AI and large datasets to advance synthesis science.
