The AI for Scientific Discovery Network+

Abstract

The Artificial Intelligence and Augmented Intelligence for Automated Investigation for Scientific Discovery Network ⁺ (AI3SD) was established in response to the UK Engineering and Physical Sciences Research Council (EPSRC) late-2017 call for a Network ⁺ to promote cutting-edge research in artificial intelligence to accelerate groundbreaking scientific discoveries. This article provides the philosophical, scientific, and technical underpinnings of the Network ⁺, the history of the different domains represented in the Network ⁺, and the specific focus of the Network ⁺. The activities, collaborations, and research covered in the first year of the Network ⁺ have highlighted the significant challenges in the chemistry and augmented and artificial intelligence space. These challenges are shaping the future directions of the Network ⁺. The article concludes with a summary of the lessons learned in running this Network ⁺ and introduces our plans for the future in a landscape redrawn by COVID-19, including rebranding into the AI 4 Scientific Discovery Network (www.ai4science.network). The AI3SD Network ⁺ was created to accelerate scientific discovery using new AAI techniques. Despite useful short-term impacts, this extensive space still has many unsolved challenges. It is vital that the trajectory of this effort continues, encouraging further collaborations, helping funding recipients realize their potential, and creating vital resources for the AAI for scientific discovery community. A core aspect of our AI3SD philosophy is the importance of the human element in AI, hence why AAI for scientific discovery is our mantra. Humans must remain in the loop for any decision making that requires ethical consideration or the addition of human intelligence. The AI3SD approach combines the best of human and machine intelligence to gain notable acceleration in scientific discovery using transparent, responsible, and explainable AAI. We aim to finish the first term of the AI3SD with a rich collection of resources and useful outputs, enabling members to progress toward the UN sustainability goals in the areas of chemicals and materials discovery. AI3SD will remain a sustainable entity only if members and organizers work together toward AAI. The Artificial Intelligence and Augmented Intelligence for Automated Investigation for Scientific Discovery Network ⁺ has had an eventful first year, rapidly establishing a diverse community of different disciplines across academia and industry. We share with you our insights into the potential and challenges of the AI for scientific discovery space, coupled with what we have learned about running a research network.

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Identifiers

ORCID for Samantha Kanza: orcid.org/0000-0002-4831-9489

ORCID for Mahesan Niranjan: orcid.org/0000-0001-7021-140X

ORCID for William Mcneill: orcid.org/0000-0002-3647-0720

ORCID for Jeremy G. Frey: orcid.org/0000-0003-0842-4302

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