Episode #404 from 2:59:54
GPT for electron density
Yeah. You mentioned GPT for electron density. So a GPT like system for generating molecules that can bind to host automatically. I mean that's interesting. I's really interesting. Applying this same kind of transform mechanism. I mean, my team, I try and do things that are non obvious but non obvious in certain areas. And one of the things I was always asking about in chemistry, people like to represent molecules as graphs and it's quite difficult. It's really hard if you're doing AI and chemistry, you really want to basically have good representations. You can generate new molecules are interesting. And I was thinking, well molecules aren't really graphs and they're not continuously differentiable. Could I do something that was continuously differentiable? I was like, well, molecules are actually made up of electron density. So I got thinking and say, well, okay, could there be a way where we could just basically take a database of readily solved electron densities for millions of molecules? So we took the electron density for millions of molecules and just train the model to learn what electron density is.
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Yeah. You mentioned GPT for electron density. So a GPT like system for generating molecules that can bind to host automatically. I mean that's interesting. I's really interesting. Applying this same kind of transform mechanism. I mean, my team, I try and do things that are non obvious but non obvious in certain areas. And one of the things I was always asking about in chemistry, people like to represent molecules as graphs and it's quite difficult. It's really hard if you're doing AI and chemistry, you really want to basically have good representations. You can generate new molecules are interesting. And I was thinking, well molecules aren't really graphs and they're not continuously differentiable. Could I do something that was continuously differentiable? I was like, well, molecules are actually made up of electron density. So I got thinking and say, well, okay, could there be a way where we could just basically take a database of readily solved electron densities for millions of molecules? So we took the electron density for millions of molecules and just train the model to learn what electron density is.
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