Disclaimer: didn’t read the paper and only have a very basic understanding of chemistry (and sorry for simplifying a complex topic), but started wondering whether we should be able to discover useful reactions via pure calculation by now (ignoring quantum effects)?
Despite being a specific domain, wouldn’t reasoning about reactions (and their efficiency in an industrial, large-scale setting) be something that "models" should be able to do quite "easily" (given the fact that bonding forces, energy requirements and catalytic effects are sort of well-known, i.e. just some more dimensions to deal with)?
Despite being a specific domain, wouldn’t reasoning about reactions (and their efficiency in an industrial, large-scale setting) be something that "models" should be able to do quite "easily" (given the fact that bonding forces, energy requirements and catalytic effects are sort of well-known, i.e. just some more dimensions to deal with)?