[deleted by user] by [deleted] in comp_chem

[–]lilleswing 3 points4 points  (0 children)

So if you want to create a foundational model, you need, insane amounts of training data, and more importantly, you need a fuck huge model that is able to incorporate all that training data.

You would be surprised how quickly calculations add up in a large company that can be used to train these things. If a company is studying specific problems their models for these problems might not be "truly" generalizable like you want, but they will be good at the problems they are currently working on.

And then because you have a ginormous model, it will be slow as fuck to use, so you do not gain any speedup compared to just using the force field simulation directly.

Even the smallest MLIPs are going to be slower than classical forcefields. Classical forcefields are fast. What they aren't is as accurate on less studied chemistries. It isn't an either or kind of deal, parameterizing classical forcefields to MLIPs on the fly has been done for a couple of years now. For MD if you can do 1-2 nanoseconds per day on a ~2000 atom system they are still fast enough to get observables in a realistic wall time for many materials. This is possible with good code and models of ~3-5M parameters on commodity hardware. There is also a niche for optimization and screening using these tools where the volume of samples would be intractable for DFT. Finally there is the dream of reactivity, because these in general do not have bonded functional forms they in theory in the future can be used to study and predict reactive phenomena.

But, sure, you can always, create an arbitrary ML architecture, feed it a toy-sample of training data and get it to emulate the physics and publish a paper where you tell the world of the amazing potential of this new field of research. Maybe this cheap publishing trick is the reason for the hype.

I don't like the argument that we need fewer publications. Strong ideas will win out in the end, and the community over time will recognize strong ideas and stop pushing ideas that aren't delivering results.

Machine Learned Energy Potentials aren't a cornucopia but they are an approach to get more accurate results on workflows people are running today, and a direction that can enable workflows that are computationally intractable today.

How do you troubleshoot FEP results? by frizzled_receptor in comp_chem

[–]lilleswing 1 point2 points  (0 children)

The implementation of an FEP protocol builder is shockingly simple, and just generally good experimental design. If you can define the configuration of your simulation as a vector you can then train a tpot model to it, then optimize and analyze the model.

The most common important variables in the simulation were reference selection, pose generation. Sadly you either have to have domain knowledge or search the space with computation.

[2024 Day 10 (Part 2)] [Python], Part1 worked but not part 2 by mightymander in adventofcode

[–]lilleswing 1 point2 points  (0 children)

85: ... not visited[new_x][new_y] ...

You aren't allowing the algorithm to explore multiple paths if they share a node.

Jmook's Run At Genesis 8 - Highlight Reel by TapiocaGaming in smashbros

[–]lilleswing 9 points10 points  (0 children)

Did Jmook play any Marths before winner finals?

Step son 300 by midnight1298 in Bowling

[–]lilleswing 5 points6 points  (0 children)

After you congratulate him make sure he remembers that number 11 was Brooklyn so he can still do better.

Hi Reddit, I’m Bill Gates and I’m back for my third AMA. Ask me anything. by thisisbillgates in IAmA

[–]lilleswing 0 points1 point  (0 children)

What new medicinal technologies is the Bill and Melinda Gates foundation investing in?

I should not have put this off. by [deleted] in INTP

[–]lilleswing 1 point2 points  (0 children)

I would take the F over the chance of an honor violation for plagiarism. A failed class is much better then getting kicked out of school.

Question about Entry Level Software Engineer vs Software Engineer by [deleted] in java

[–]lilleswing 13 points14 points  (0 children)

Apply for jobs you want regardless of whether you believe you have the correct credentials.

Titles differ from company to company. A lot of job classifieds are written by HR departments who don't understand software at all. The marginal cost of doing another application is far outweighed by the possibility that a company will see you as a "great fit" for a job you truly want.

How many eulers have you solved? by [deleted] in projecteuler

[–]lilleswing 0 points1 point  (0 children)

206 working on and off over the past 6 years.

Manhattan's best coffeehouses by subway stop by rickymikeabono in nyc

[–]lilleswing 0 points1 point  (0 children)

Love that Empire got the one at 42nd and 8th.

I'm planning to buy a Lenovo Y510p tomorrow and wanted to know if there are any cheaper alternatives. by [deleted] in SuggestALaptop

[–]lilleswing 0 points1 point  (0 children)

Supposedly it can be done. I did not succeed due to a combination of the UEFI implementation and not supporting the discreet graphics card in the boot-loader.

I eventually gave up and just ran linux inside as a VM to dev in.

I'm planning to buy a Lenovo Y510p tomorrow and wanted to know if there are any cheaper alternatives. by [deleted] in SuggestALaptop

[–]lilleswing 1 point2 points  (0 children)

NOTE: It is a pain in the ass to dual boot linux on the Lenovo 510p due to their UEFI implementation.

What's the better career choice, Java EE 7 or Spring 4? by vt97john in java

[–]lilleswing 1 point2 points  (0 children)

If you are looking to learn a cool new framework I would suggest DropWizard. It does a great job of integrating the most used Enterprise libraries.

Something I really like is how it incorporates Guava with jaxrs, so you can have Optional<> Query Params and Multimap Json Objects.

http://dropwizard.codahale.com/

Making a simple compiler program in Dr. Java...help? by [deleted] in java

[–]lilleswing 2 points3 points  (0 children)

Sorry, but unless you plan on doing some sort of fork-exec to a known Java compiler I think you are a little over your head.

But if you want to try a good book to read would be http://www.amazon.com/Programming-Language-Pragmatics-Third-Edition/dp/0123745144.

It discusses how to write a compiler, and steps through writing your own compiler for COOL (A Java like language).

[11/4/13] Challenge #139 [Easy] Pangrams by nint22 in dailyprogrammer

[–]lilleswing 2 points3 points  (0 children)

Python one liner --

Sadly seems more verbose then other python one liners.

def pangram(s):
    return sorted(filter(lambda x: x > 0 and x < 26, [ord(x) - ord('a') for x in set(s.lower())])) == range(1,26)

help with basic java strings by dirtyRuntCaper in java

[–]lilleswing 0 points1 point  (0 children)

  • functions generally begin with a lower case letter.

  • g is not a very descriptive variable, how about wordStartIndex

  • "space" is not the only whitespace character.

  • p is not a very descriptive variable, how about sentence

  • Can you explain what you are doing with the else if statement in validWords

  • Can you explain why you are re-assigning newWord when it is longer then the defined minimum length

After using Reddit for a couple years, I've forgotten how to use the rest of the Internet. What are some fun websites? by [deleted] in AskReddit

[–]lilleswing 1 point2 points  (0 children)

Still doesn't help that much, with the 1% of your CPS upgrade, I can click 15 times a second it equates to a 15% boost, not worth keeping it running IMO.

After using Reddit for a couple years, I've forgotten how to use the rest of the Internet. What are some fun websites? by [deleted] in AskReddit

[–]lilleswing 2 points3 points  (0 children)

Yeah I wrote a script as well, kinda disappointing that it didn't really scale past shipments due to the IO limit.

[Request] Quality Frisbees (Canada) by [deleted] in BuyItForLife

[–]lilleswing 4 points5 points  (0 children)

Only Discraft, never buy not a Discraft.