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Presumably there are computational models which can predict this sort of thing at the subatomic level?
by bencollier49 4y ago
Presumably there are computational models which can predict this sort of thing at the subatomic level?
- samstave 4y agoCan't wait until the AI Compound Pantenter 9000 comes out.
- amelius 4y agoYes, it sounds like crypto miners are running the wrong algos on their GPUs.
- mywittyname 4y agoThis is basically an abstract version of Fold@home, right?
- convolvatron 4y agoare there ones that actually do reactions? I know there are quantum chemistry codes that can derive atomic properties and additionally some crystallization and macro material properties. reactions would be pretty huge.
- jabl 4y agoFor instance, there's something called the Nudged Elastic Band (NEB) method that can be bolted on to existing ab initio / quantum chemistry codes, that allows one to calculate energy barriers between different states. Then you can blend those barriers in with some reaction rate theory that can give you some estimate of which potential reaction pathways could be useful and which not.