AIntibody: an experimentally validated in silico antibody discovery design challenge

Abstract

Science is frequently subject to the Gartner hype cycle¹: emergent technologies spark intense initial enthusiasm with the recruitment of dedicated scientists. As limitations are recognized, disillusionment often sets in; some scientists turn away, disappointed in the inability of the new technology to deliver on initial promise, while others persevere and further develop the technology. Although the value (or not) of a new technology usually becomes clear with time, appropriate benchmarks can be invaluable in highlighting strengths and areas for improvement, substantially speeding up technology maturation. A particular challenge in computational engineering and artificial intelligence (AI)/machine learning (ML) is that benchmarks and best practices are uncommon, so it is particularly hard for non-experts to assess the impact and performance of these methods. Although multiple papers have highlighted best practices and evaluation guidelines^2,3,4, the true test for such methods is ultimately prospective performance, which requires experimental testing.