Robert Pollice

419 posts

Robert Pollice

Robert Pollice

@robpollice

Weekly #RobSelects on @[email protected] Assistant Professor for Computer-Aided Organic Synthesis @StratinghInst, @univgroningen (he/him/his)

Groningen, Netherlands Katılım Aralık 2018
16 Takip Edilen826 Takipçiler
Robert Pollice retweetledi
Alex Blokhuis | alexblokhuis.bsky.social
Alex Blokhuis | alexblokhuis.bsky.social@AlexBlokhuis·
Recently, an #AI algorithm discovered a quantity in chemistry behaving like a conservation law. We now confirm it is one. Where do these come from, and where do we look for them in experiments? We (@robpollice,Daan,Martijn) derive the underlying laws here: arxiv.org/abs/2306.09553
Max Tegmark@tegmark

With our new #AI algorithm, we finally managed to discover new conservation laws that domain experts didn't know about, in both fluid mechanics and atmospheric chemistry: arxiv.org/abs/2305.19525

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Rodrigo A. Vargas-Hdz
Rodrigo A. Vargas-Hdz@RoVargasHdz·
Published in @JChemPhys!! 🎉 Automatic diff. for inverse molecular design and parameter optimization. doi.org/10.1063/5.0137… @kjelljorner @robpollice @A_Aspuru_Guzik #compchem
Rodrigo A. Vargas-Hdz@RoVargasHdz

Fresh!! Fully differentiable Hückel model using #JAX. i) We optimize the atom types for different molecular frameworks to find the molecule with the targeted property (HOMO-LUMO) 🧵 (1/3) @kjelljorner @robpollice @A_Aspuru_Guzik @chemuoft #compchem

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Huck Group
Huck Group@Huckgroup·
Only 1 week left until the new episode of the Late Night Conference (LNC) where @robpollice will be our guest! Get your FREE ticket and join us on 14 March at 20.00 CET at Huygens building at @radboudscience or watch a LIVE stream on #YouTube! 👉linktr.ee/LateNightConfe…
Huck Group@Huckgroup

We are happy to announce that our guest of 2nd episode of LNC is @robpollice from @StratinghInst at @univgroningen! Get your FREE ticket and meet Robert IN PERSON on 14 March at 20.00 CET at @radboudscience or watch a LIVE stream on YouTube! 🎫/📺info: linktr.ee/LateNightConfe…

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Rubén Laplaza
Rubén Laplaza@ruben_laplaza·
Is there any specific digital chemistry conference or symposium in the horizon? I feel like our "community", whatever that implies, is lacking a proper forum. I'm a theoretical chemist at heart, but mostly interested in ML and automation at the moment. I guess I'm not alone!
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Kjell Jorner
Kjell Jorner@kjelljorner·
Doing molecular multi-objective optimization with genetic algorithms? See this benchmarking work led by our talented undergrad Nat. If you're attending #ai4mat virtually, visit Nat's poster. @mistergtom will also present it on site. Working paper here: openreview.net//pdf/541b02dfa…
Gary Tom@mistergtom

Check out our poster on multi-objective optimization of molecules using genetic algorithms at the #NeurIPS2022 #ai4mat workshop! Led by Nathanael Kusanda, with @riley_hickman @akshat_ai @kjelljorner and @A_Aspuru_Guzik.

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Kjell Jorner
Kjell Jorner@kjelljorner·
Hückel theory is one of the most simple quantum chemistry methods and a favorite of every organic chemist. Here we show with autodiff guru @RoVargasHdz how to make it autodifferentiable and tune the model parameters for optimal prediction of e.g. HOMO-LUMO gap
Rodrigo A. Vargas-Hdz@RoVargasHdz

Fresh!! Fully differentiable Hückel model using #JAX. i) We optimize the atom types for different molecular frameworks to find the molecule with the targeted property (HOMO-LUMO) 🧵 (1/3) @kjelljorner @robpollice @A_Aspuru_Guzik @chemuoft #compchem

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Koide Group
Koide Group@KazunoriKoide·
@PeONor I see people posting a new account there wnding with “.science”. I cannot find the science group there. Can someone help?
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Keşfet

@JChemPhys @kjelljorner @A_Aspuru_Guzik @radboudscience @univgroningen @pschwllr @thomasstruble @marwinsegler