Today I read exciting article which is reported by Leroy Cronin’s group. The title is ‘Intuition-Enabled Machine Learning Beats the Competition When Joint Human-Robot Teams Perform Inorganic Chemical Experiments‘!
https://pubs.acs.org/doi/abs/10.1021/acs.jcim.9b00304
And the article was published Feb 2019 to ChemRxiv at first.
The article describes about experimental optimization for inorganic chemistry, not drug discovery. But I think it is worth to read it.
In the drug discovery area, there are many AI driven drug discovery approaches are reported. Almost of them describes about architecture of AI based molecular generation, property prediction and does not discuss about experiences that are conducted by researchers.
Machine learning based approach is not affected by bias, background knowledge, by the way human knowledge based approach is often affected by experimenter’s background and experience. So human intuition is very biased. The bias limits search area of experimental space such as chemical space.
The author tested performance of crystallization model quality with 4 situations, fully algorithm based, human based, random and algorithm and human team based.
Result was very interesting for me. Fig 7 shows relation ship between explored crystallization space and number of experiments. Explored crystallization space means experimental space of target inorganic compound crystallization conditions.
Random and only human approach shows very narrow space even if lots of experiments are conducted. On the other hand algorithm and human-AI team based approach covers wide range of crystallization space. And human-AI team approach shows best result.
It means that algorithm can design and search wide range of space by its algorithms but can not select best experiments with background knowledge and human can select good experimental conditions by their experience and background knowledge. So human and AI can cooperate with each other. And it will produce good results.
Recently I challenging Al drug discovery. It can not conduct only machine, it is needed of human!
I think Robots will not steal human jobs but will be good parter of human. It is just my opinion.
Any comments are highly appreciated. ;)
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