Computational chemist @mms_boku @BOKUvienna FCHPT STU Using quantum chemistry to simulate molecules, to predict and explain their behaviour.
Joined July 2019
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Peter Poliak retweeted
#NotInMyName♥️ 🇺🇦
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In our recent paper, we show that the sarcosine oxidase is not stereospecific to certain substrates. Using the MD simulations and QM calculations, we figured out why. Solving the riddle brought us a lot of joy and we are happy to share it with you!
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A lot of amazing talks, smart people and classy fun! It was a pleasure to talk to you all after the 4-year break, thank you!
Peter Poliak retweeted
I couldn't be happier to attend our cecam workshop on #ML in beautiful Vienna, co-hosted by @mms_boku
cecam.org/workshop-details/1…
Good to see so many amazing people again & having 2 students from @UniLeipzig here @ferchault @BettinaLier @PePoliak @max_jr @Brigitta_B_ @BarrettRhyan
Peter Poliak retweeted
credit to u/KuropatwiQ on r/MathMemes
ALT Fourier transform compared to the courier package transform
Yikes, there are not many things so beautiful and disgusting at the same time 😝
I hope for improved regulations of building ventilation & indoor air quality monitoring 🌬️
I love this video from RIKEN in Japan.
It models the flow of exhaled air in various different settings under different conditions.
As well as the flow patterns being very beautiful, it also highlights the importance of good quality masks (FFP2/FFP3)
xitter.cf/la_resistensia_/status…
A computational chemist after a day in a wet lab
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A spontaneously planned #tgv trip from #Barcelona to #Brussels turned into a spontaneous train trip to #Zaragoza (Just please, sell us any train tickets!) 😄 #14Juillet2022 #300kph
Thanks for the wonderfully organised workshop and great talks! Should we regard the ML on quantum computers as a 'cold fusion of ML'? 😁
On final approach to #Barcelona! Down there, the building of #PRBB, where the MMSML workshop starts tomorrow. Looking forward to discussing the delicate blend of #MolecularSimulation and #MachineLearning 👌
#WATOC2020 is over. Thanks to the organizers for making it happen despite all the hurdles, the speakers for their inspiring talks and all the participants for the great idea-spreading atmosphere! Hopefully we'll keep conferencing in the post-covid era and see each other again! 👏
ALT Sunset at False Creek
ALT Refreshment Break in the Ball Room
After 2 beautiful days in Vancouver and 2 years of postponing, #WATOC2020 is finally here! 🇨🇦 Looking forward to many amazing lectures and to present my work on Thursday!
So excited about our collaborative project at
@mms_boku with @BettinaLier @JWestermayr @marquetand on a hot topic - BuRNN 🔥
A polarizable embedding for QM/MM using machine learning 🤖 in GROMOS
A wonderful epilogue of 2021 🎆
Let me introduce to you our new Christmas submission: BuRNN 🔥 A QM/MM approach with neural networks. Wonderful collaboration with @mms_boku @BettinaLier @marquetand and my first manuscript as corresponding author @MoltagDK @FWF_at #compchem #deeplearning
arxiv.org/abs/2112.11395
Peter Poliak retweeted
ML/MM for the first time with polarizable embedding
#compchem #ML #machinelearning and it will be in #gromos
Let me introduce to you our new Christmas submission: BuRNN 🔥 A QM/MM approach with neural networks. Wonderful collaboration with @mms_boku @BettinaLier @marquetand and my first manuscript as corresponding author @MoltagDK @FWF_at #compchem #deeplearning
arxiv.org/abs/2112.11395
Peter Poliak retweeted
Didn’t expect 2021 would bring anything good for me…
but finally great &🔥news!
BuRNN: polarizable embedding for QM/MM with Neural Networks🔥
Huge thanks goes to @JWestermayr @PeterPoliak6 @mms_boku & @marquetand !
#compchem #ML #gromos
arxiv.org/abs/2112.11395