Accelerating Material Design with the Generative Toolkit for Scientific Discovery

The rapid technological progress in the last centuries has been largely fueled by the success of the scientific method. However, in some of the most important fields, such as material or drug discovery, the productivity has been decreasing dramatically (Smietana et al., 2016) and by today it can take almost a decade to discover a new material and cost upwards of $10-$100 million. One of the most daunting challenges in materials discovery is hypothesis generation. The reservoir of natural products and their derivatives has been largely emptied (Atanasov et al., 2021) and bottom-up human-driven hypotheses have shown that it is extremely challenging to identify and select novel and useful candidates in search spaces that are overwhelming in size, e.g., the chemical space for drug-like molecules is estimated to contain > 10