
What is chemical intuition? - Hooke
http://wavefunction.fieldofscience.com/2016/09/what-is-chemical-intuition.html
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dnautics
As someone with a math degree (and a chemistry degree) - there is something
similar between chemical intuition and mathematical intuition. Whereby with
mathematical intuition I don't mean "gleaning estimates of calculation", but
rather, "being able to easily find tractable solutions to proofs".

I think the similarity lies in that both are "black box" processes, where you
have to "dictionary knowledge" of existing facts, but not in the "lookup"
sense, but in the "spin creative analogies". Then what remains is to formalize
the imagined analogy and check to see if the result is confirmed by reality.
In the case of proofs, it's writing it down and checking the logic of each
step and making sure the axioms lead to the conclusion. In the case of
(synthetic) chemistry, it's doing the labor of the reaction and seeing if you
get the desired product.

In my case, I looked at the structure of an enzyme and guessed that it was
functioning as a PNP transistor, and for my purposes alleviating the high-
energy region in the center was probably a good idea - turning it into
(effectively) a direct conductor instead of a 'semiconductor'. Making that
alteration (justified by the literature) resulted in a 4x improvement in
enzyme yield. I don't know for sure if the analogy is exactly correct (didn't
have the tools to suss that out), but that's what intuitively "inspired" the
strategy that I pursued.

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praccu
As an alternative perspective: I worked in a lab that was relying heavily on
intuition and heuristics for exploratory synthesis. By digitizing all of the
lab's data and doing some straightforward machine learning, we were able to
sufficiently improve the efficiency of the lab, compared to using intuition,
and help the chemists develop a deeper understanding of the system they were
studying:

[http://www.nature.com/news/computer-gleans-chemical-
insight-...](http://www.nature.com/news/computer-gleans-chemical-insight-from-
lab-notebook-failures-1.19866)

So, I guess my question is: to what degree is this reliance on intuition
really just a lack of good data driven methods?

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dnautics
from original article: "One of the most striking features of chemistry as a
science is that very palpable properties like color, smell, taste and
elemental state are directly connected to molecular structure."

If the lab notebook doesn't contain that information, no amount of machine
learning will find it. There's also intuition in subtle things that don't
necessarily make it into the lab notebook (did I shake the extractor
vigorously or just a little bit?). Or when running on autopilot, maybe you
didn't do something that you wrote down you did - that makes a difference.

If you could automate lab note taking, that would be excellent.

Moreover, this 'principles based search' in the subthread article is about
crystallization, which is notorious for being a tractable solution based on
high-throughput methodologies (and thus has massive parallelization as a
worked out strategy). Synthesis, by contrast, is a low-n experience. When
machine learning techniques get good at classification by solving MNIST by
looking at 3-5 samples of each letter, then maybe I'll be more optimistic.

~~~
thaumasiotes
>> One of the most striking features of chemistry as a science is that very
palpable properties like color, smell, taste and elemental state are directly
connected to molecular structure.

That doesn't sound so striking. Smell and taste are both direct physical
assessments of molecular structure. There's no model where they could fail to
be related to molecular structure.

~~~
dnautics
Yeah that's in the Op's linked article, but would be unaddressed by the sub
thread linked article's technique.

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dekhn
you know you have chemical intuition when you glance at a couple molecular
structures and immediately know what the diels alder reaction product will
look like.

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bbctol
This article gave me awful flashbacks to organic chemistry exams. I got just
as far as I could on memorization and math, but as soon as the questions
started just being gigantic molecules and "so if we hit this with an acid,
what would the leaving group be?" I checked out.

~~~
dekhn
huh. i found it to be a satisfying endeavor in pattern recognition.

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fuzzfactor
>Ultimately when it comes to harnessing intuition, there can be no substitute
for experience.

One type of unfair advantage which there is no substitute for.

So much so for ths particular field of natural science.

