Does this AI use the same process for piecing together things as LLMs do for art and writing? Is this a drug we have known about but not yet applied as an antibiotic or a whole new compound?
It doesn’t sound like it but they don’t have enough detail in the article to say.
It sounds likey they are using a classification model that takes a vectorized text representation of molecules and classifies or scores them by their expected properties/reactivity. They took 39,000 molecules with known reactivity to MRSA to train the model, I assume to classify the structures. Once trained they can feed in arbitrary molecules into the trained model and see which ones are predicted to have antibiotic properties, which they can verify with bench work.
They likely fed in molecules from classes of likely candidate structures, and the model helped focus and direct the wet work.
I’m not up on the latest, but years ago I helped a similar project using FPGAs running statistical models to direct lab work.
This was years ago before GPU processing really took off, and we wanted the performance, but also, wanted to see if we could develop an affordable discrete lab device that could be placed in labs to aid in computationally directed bench work. So effectively, testing the efficacy of the models and designing ASICs to perform lab tests.
llms have progressed beyond cut and paste way more than a year ago. they have shown understanding of what items are and how they behave and interact. I know it’s popular here to call it a parrot or whatever but most people don’t have access to the high level stuff and most seem afraid/snobby/parroting things themselves.
Virtual screening libraries are usually some form of expanded chemical space meaning they contain real and previously unknown compounds. The article says the 12 million compounds screened virtually were commercially available, but I couldn’t see enough of the nature paper to verify. It could be that the virtual screening set was acquired from a private company, but that doesn’t necessarily mean all the compounds are known.
Does this AI use the same process for piecing together things as LLMs do for art and writing? Is this a drug we have known about but not yet applied as an antibiotic or a whole new compound?
It doesn’t sound like it but they don’t have enough detail in the article to say.
It sounds likey they are using a classification model that takes a vectorized text representation of molecules and classifies or scores them by their expected properties/reactivity. They took 39,000 molecules with known reactivity to MRSA to train the model, I assume to classify the structures. Once trained they can feed in arbitrary molecules into the trained model and see which ones are predicted to have antibiotic properties, which they can verify with bench work.
They likely fed in molecules from classes of likely candidate structures, and the model helped focus and direct the wet work.
I’m not up on the latest, but years ago I helped a similar project using FPGAs running statistical models to direct lab work.
I’d be interested to know why FPGAs were selected for this application. I’m not especially familiar with their use cases.
This was years ago before GPU processing really took off, and we wanted the performance, but also, wanted to see if we could develop an affordable discrete lab device that could be placed in labs to aid in computationally directed bench work. So effectively, testing the efficacy of the models and designing ASICs to perform lab tests.
Don’t know why they chose them, but I do know they’re used in cartridge emulation for older consoles.
Wikipedia says they’re great at simulation and parallel processing, which works great here.
https://en.m.wikipedia.org/wiki/Field-programmable_gate_array
llms have progressed beyond cut and paste way more than a year ago. they have shown understanding of what items are and how they behave and interact. I know it’s popular here to call it a parrot or whatever but most people don’t have access to the high level stuff and most seem afraid/snobby/parroting things themselves.
Virtual screening libraries are usually some form of expanded chemical space meaning they contain real and previously unknown compounds. The article says the 12 million compounds screened virtually were commercially available, but I couldn’t see enough of the nature paper to verify. It could be that the virtual screening set was acquired from a private company, but that doesn’t necessarily mean all the compounds are known.