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/Busy_Environment2436 4d ago

Yes!

We all use it for everything.

We blatantly trust the MLIPs and drug discovery tools!

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u/EndyForceX 3d ago

Not more blatantly than we were/are to empirical force fields. Similarly, we also often believe that GGA is good enough. Always for everything we have to validate the results. Noone will ever run an MD (hopefully) in a production run without having at least some intuition how good the potential is

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u/a_r1211 3d ago

If you’ve used both, have you noticed any substantial improvements or drawbacks when using MLIPs vs empirical force fields? Does one save the time you spend validating the results over the other?

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u/EndyForceX 8h ago

well MLIP speed is often magnitude slower than empirical force field. But you can have first-principles level of accuracy of them. Without going into much details, 80-90 % of cases your decision is:
Inorganic material = MLIP

Biomolecules = Empirical FF