Can AI Predict Chemical Colors?

Being able to guess a chemical's color just by looking at its structure. That's what scientists did with machine learning! They trained four different models to predict the colors of water-soluble organic compounds. The boosting technique model was particularly useful, helping scientists figure out which parts of a compound's structure were key to its color.Using Python tools, the scientists created a new library of 5, 000 organic compounds. They focused on compounds that have a red-shifted absorption, making them appear red or orange. The exciting part? Most of these compounds can be easily made in a lab. This research opens up new possibilities in chemistry. By understanding how a compound's structure affects its color, scientists can design chemicals with specific optical properties. This could lead to advances in fields like biology, materials science, and even technology.