Nature produces a variety of materials with many functions, often out of simple and abundant materials, and at low energy. Such systems - examples of which include silk, bone, nacre or diatoms - provide broad inspiration for engineering. Here we explore the translation of biological composites to engineering applications, using a variety of tools including molecular modeling, AI and machine...
Using subgroup discovery (SGD), an AI approach that discovers statistically exceptional subgroups in a dataset, we develop a strategy for a rational design of catalytic materials. SGD allows for the identification of distinct, possibly competing mechanisms of a catalytic activation. Here, it is applied to the problem of converting CO$_2$ into useful chemicals. We demonstrate that the bending...
Invar alloys exhibit a very low thermal expansion coefficient (TEC) below 2×10−6 K−1 around room temperature. There is a strong impetus to design novel Invar alloys with better physical, mechanical and chemical properties. Here, we develop and apply an active learning strategy to accelerate the design of novel Invar alloys in a practically infinite compositional space of quaternary and quinary...
Passive drug–membrane permeability of a drug molecule quantifies its capacity to cross cell membranes on the
way of reaching its target. In this contribution, I will present results from our work where we used sure-independence screening and sparsifying operator (SISSO) to find equations for the permeability coefficient that combine both hydrophobicity and acidity of the drugs. The predicted...
