For reference (in case the title gets changed), this post is currently titled "Chemist suggests retraction of DeepMind robotic synthesis paper".
https://nitter.net/Robert_Palgrave/status/173088441028562563...
What happens next?
Is there lots of work still to be done before the molecules are "built"? How would a lab determine the properties of truly novel compounds? How would you even figure out how to synthesize a new molecule?
From the paper (but read it, there's even pictures):
> Researchers initialized the A-Lab by proposing 58 target materials, which were successfully realized at a rate of >2 new materials per day with minimal human intervention
Even a novel molecule spewed out by a computational model is going to be able to be broken down into chunks that look like other molecules, with plausible ways to stick em together or rearrange them.
So you use knowledge of existing molecules, reactions, etc to figure out a bunch of plausible pathways.
This can be done with a bunch of grad students, or, with the use of modern computer models - pretty much all of which are proprietary.
I’ve often compared the process to software reverse engineering, and I’m hopeful that maybe soon there will be open source AI/ML models enabling automated retro synthesis and constraint solving
