A chemist searching for a new drug is like a cook without a recipe: they have a list of desired properties but millions of possible ingredients. Each trial is costly and time-consuming, so you need to experiment wisely.
The new program SEISMO acts like a chef who tastes the dish after every step and immediately decides what to add next. It doesn't wait for a whole batch of attempts to accumulate; instead, it modifies the molecule after each measurement. At the same time, it remembers the entire journey: what has been tried, what worked, and what didn't.
If you explain to the program in words why a molecule didn't work — for example, "it dissolves too poorly in water"—it finds a solution even faster. This means that advice from an experienced chemist helps the program just as much as the measurements themselves.
Such an approach could accelerate the search for drugs and other useful molecules, saving time and expensive experiments.
The program SEISMO is named after the seismograph: just as the instrument detects the slightest ground vibrations, the algorithm detects the slightest improvements in molecular properties.