TikTok has an open computational chemistry position • Hacker News Board

Re: TikTok has an open computational chemistry position

#101

Post by chazeon » Fri, Oct 14, 2022, 6:04 PM UTC

11101010001100 wrote: post #88

chazeon wrote: post #57

Earlier quoted context omitted.

In case HN readers doesn’t know, ML based MD scales O(N) and traditional DFT based simulation O(N^3) where N is number of atoms. From first hand experience: what used take weeks with traditional DFT MD on CPUs are only taking few minutes with GPUs right now if you have trained a good ML potential. They achieved near DFT accuracy.

But the dynamics are still classical right? You are just using a highly accurate interatomic potential.

There is path-integral MD with imaginary time you can use to address quantum effects such as tunneling when you have protons in the system. But yeah, basically are still doing ionic dynamics and ignoring the electrons. The electronic effect needs to be "baked" into the ML potential when you are training the potential with DFT data.

Re: TikTok has an open computational chemistry position

#102

Post by thih9 » Fri, Oct 14, 2022, 6:05 PM UTC

amelius wrote: post #31

"Our brightest minds are making people click ads" ...

TikTok was not the first company that came to my mind when I read that comment. I see way more ads on Instagram, Twitter, not to mention YouTube.

Re: TikTok has an open computational chemistry position

#103

Post by chazeon » Fri, Oct 14, 2022, 6:08 PM UTC

goethes_kind wrote: post #93

chazeon wrote: post #57

Earlier quoted context omitted.

In case HN readers doesn’t know, ML based MD scales O(N) and traditional DFT based simulation O(N^3) where N is number of atoms. From first hand experience: what used take weeks with traditional DFT MD on CPUs are only taking few minutes with GPUs right now if you have trained a good ML potential. They achieved near DFT accuracy.

Can you point me to some papers? I'm quite curious since I do something adjacent but with fluids.

See this one, for example, you could look at the method description section:

Modeling liquid water by climbing up Jacob's ladder in density functional theory facilitated by using deep neural network potentials

https://arxiv.org/abs/2104.14410

The software that are used are DeePMD-kit: https://github.com/deepmodeling/deepmd-kit the corresponding paper is https://arxiv.org/pdf/1712.03641.pdf

Re: TikTok has an open computational chemistry position

#104

Post by thih9 » Fri, Oct 14, 2022, 6:12 PM UTC

SQueeeeeL wrote: post #50

api wrote: post #46

Earlier quoted context omitted.

A few generations ago many of our brightest minds were building doomsday weapons to incinerate all life on Earth, so maybe this is progress.

Probably not, if you shoot a man, there's a perpetrator and an end. If you brainwash a man, forever his actions will no longer be fully his own. Plus most people view violence as something undesirable (see Vietnam war protests), but advertising still has many hawks who will never stop singing it's praises while all public spaces are consumed by corporate branding until we have no where uninfected

I'd say the state of "forever his actions will no longer be fully his own" is easier to reach with doomsday weapons than with ads.

Re: TikTok has an open computational chemistry position

#105

Post by abdullahkhalids » Fri, Oct 14, 2022, 6:14 PM UTC

They also have a internship for Quantum Research [1]

> Our team studies the electronic structure and other quantum chemistry topics using machine-learning-based ab initio methods as well as quantum computing technology. We aim at applications intractable for classical methods and expect to achieve breakthroughs in areas like chemistry and materials.

[1] https://careers.tiktok.com/position/7150350193095002382/deta...

Re: TikTok has an open computational chemistry position

#106

Post by cmelbye » Fri, Oct 14, 2022, 6:24 PM UTC

thih9 wrote: post #102

amelius wrote: post #31

"Our brightest minds are making people click ads" ...

TikTok was not the first company that came to my mind when I read that comment. I see way more ads on Instagram, Twitter, not to mention YouTube.

TikTok will make $11B in ad revenue this year. It is their business model. This is twice as large as Twitter's business, and a third of Instagram or YouTube.

Re: TikTok has an open computational chemistry position

#107

Post by trasz » Fri, Oct 14, 2022, 6:25 PM UTC

kube-system wrote: post #71

trasz wrote: post #70

Earlier quoted context omitted.

It works the same way in capitalist countries - except it’s enforced with money and patriotism instead of democratically introduced, officially existing rules.

They’re “the same” only in a reductionist sort of way that isn’t very conducive to productive conversation. Varying economic and legal systems are different in the specifics about how they work, even if self interested individuals exist everywhere.

They are the same in every practical sense, in particular in their end results.

The differences you mention are an implementation detail - in some countries you have the rules written down as law, in others you got shady three letter agencies, kangaroo "FISA courts", and In-Q-Tel.

Re: TikTok has an open computational chemistry position

#108

Post by ivalm » Fri, Oct 14, 2022, 6:28 PM UTC

chazeon wrote: post #57

chazeon wrote: post #54

Tiktok/bytedance already have large ML infrastructure in place (GPU clusters), and since quantum chemistry simulation is moving towards ML based simulation, they have an edge there. Open source ML simulation software such as DeePMD-kit is already seeing contributions from Tiktok employees.

In case HN readers doesn’t know, ML based MD scales O(N) and traditional DFT based simulation O(N^3) where N is number of atoms. From first hand experience: what used take weeks with traditional DFT MD on CPUs are only taking few minutes with GPUs right now if you have trained a good ML potential. They achieved near DFT accuracy.

Can they do dft+u/strong-ish correlations?

Re: TikTok has an open computational chemistry position

#109

Post by chazeon » Fri, Oct 14, 2022, 6:46 PM UTC

ivalm wrote: post #108

chazeon wrote: post #57

Earlier quoted context omitted.

In case HN readers doesn’t know, ML based MD scales O(N) and traditional DFT based simulation O(N^3) where N is number of atoms. From first hand experience: what used take weeks with traditional DFT MD on CPUs are only taking few minutes with GPUs right now if you have trained a good ML potential. They achieved near DFT accuracy.

Can they do dft+u/strong-ish correlations?

I know people are exploring this front currently. Basically you could use results from DFT+U to train the potential; but I am also told that strongly correlation can now be better described by SCAN functionals better than LDA+U etc so it would be even easier then.

Re: TikTok has an open computational chemistry position

#110

Post by harveywi » Fri, Oct 14, 2022, 6:48 PM UTC

ackbar03 wrote: post #65

c7b wrote: post #55

Earlier quoted context omitted.

No, it's really about material science and biology, just read further in the ad: Responsibilities • Follow the latest progress in computational science such as material and biology. • Solve real-world problems in material and biology, with computational approaches such as molecular dynamics, quantum chemistry, and machine learning. • Optimize and speed up classical molecular dynamics and quantum chemistry algorithms…

That will be cool if their really looking to expand into something useful like biochemistry r&d, similar to Google with deepmind.

They are going after the hundred billion dollar pet industry, focusing on electronics for pets. With a TikTok flip-flop, give a dog a phone.