I've Actually thought about this exact thing before but my approach is different from yours Mine was to Source Every Data of Chemistry, Physics, Maths, metallurgy, and Train an AI on this data to find Similarities and underlying properties to create new Alloys, compounds, and allotropes without A particles accelerator and a detailed explanation to why they came to such results lol. So a prompt will be something like.

>Using Copper and Aluminium Create a new Compound with the best Thermal properties and best Tensile strength

So the AI will generate a few Results with Each Metal in their Right proportion to achieve such task

Another will be

>Create a battery chemistry with the best Energy density and fast charging time without sacrificing Mass

You probably did a better job than what I've thought lol

ReginaldIII t1_irrlphx wrote on October 10, 2022 at 2:46 PM

#70,370

Very similar to an approach my team is working on for drug and compound discovery in computational biochem.

eliminating_coasts t1_irrmt94 wrote on October 10, 2022 at 2:54 PM

#70,420

Nice to see something like this, using models to get a sense of the space of problems.

What I'd also like to see though is a process where you optimise data-creation not only for your goal, but for learning, finding locations where the model has a high degree of uncertainty, or simply a high degree of sensitivity, and populating that with experimental blends in order to better train both models.

IWannaRideRockets t1_irrwyao wrote on October 10, 2022 at 4:02 PM

#70,854

Replying to [deleted] (#69,526)

Sounds like you didn’t read the paper.

They achieved 90%accuracy with 5-fold cross validation

[deleted] t1_irrykx1 wrote on October 10, 2022 at 4:13 PM

#70,939

Replying to IWannaRideRockets (#70,854)

[removed]

ROFLLOLSTER t1_irs8pmf wrote on October 10, 2022 at 5:21 PM

#71,469

Replying to eliminating_coasts (#70,420)

Also known as active learning.

Dvorator1 t1_irs958d wrote on October 10, 2022 at 5:24 PM

#71,486

Replying to [deleted] (#70,939)

Can you elaborate? What are the downsides of folded cross validation?

Tiny_Arugula_5648 t1_irsb7bd wrote on October 10, 2022 at 5:37 PM

#71,578

I’ve read in the past the big challenge isn’t in identifying potential new alloys, we’ve had simulations that can do that for a long time.. it’s being able to actually create the material as the process isn’t a simple as just mixing to metals together and melt them.. am I missing something?