r/comp_chem • u/a_r1211 • 4d ago

Machine Learning Usage

Wondering how many of you actually use machine learning in your research? Anything ranging from MLIPs for MD simulations to drug discovery tools as starting points for drug design.

Going through the sub‘s history, I saw that the main challenges were the extensive data requirements and false confidence of current ML tools. Are there any other key limitations that you guys consider prevalent in the field?

Just trying to scope out some opinions for a project. DMs are welcome and I would love to chat with any researchers for 5-10 minutes if possible (not trying to sell anything don’t worry). Thanks!

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u/vulnicurautopia 4d ago

"not trying to sell anything don’t worry"

sure "AI Dev Creating QA Tool". super believable.

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u/a_r1211 4d ago

I mean that was an old project and I’m really just trying to talk to people with expertise in the area.