Forgive my ignorance:
What actually makes it hard to predict a chemical reaction? Can't we empirically deduce them from quantum mechanics?
Neural Networks for the Prediction of Organic Chemistry Reactions
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Re: Neural Networks for the Prediction of Organic Chemistry Reactions
#32Forgive my ignorance: What actually makes it hard to predict a chemical reaction? Can't we empirically deduce them from quantum mechanics?
Theoretically, yes, if we knew all of the physics laws accurately enough. However, there are a lot of behaviors that are difficult to predict in the aggregate. That's one of the reasons we end up with different specializations: quantum mechanics, atomic physics, molecular chemistry, organic chemistry, etc.
Another example would be protein folding. Even within the same "level" of chemistry, predicting the three-dimensional structure of a protein molecule based purely on the chemistry we understand and the protein sequence is a hard problem. We're getting better at it, but it's still hard.