Sniff. Sniff. What’s that smell? It’s a tangy and pungent aroma that’s also… slightly sour? Is it… could it be… yes! It’s CH3COOH, or as it’s more commonly known, vinegar.
For over 70 years, scientists at the intersection of chemistry, neuroscience, and (recently) machine learning have investigated how molecular structures of substances affect how they smell to humans. This is a surprisingly difficult task. A small difference can result in completely different flavors, and molecules with drastically different structures can have similar odors [1, 4]. Recent advances in deep learning have enabled progress on this problem via ResNets, GNNs, and other architectures.