Robert Pollice

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

[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: https://t.co/OSZCYZBCVY

[Rodrigo A. Vargas-Hdz @RoVargasHdz]

Published in @JChemPhys!! 🎉
Automatic diff. for inverse molecular design and parameter optimization.
https://t.co/oU4RQOltLm

@kjelljorner @robpollice @A_Aspuru_Guzik
#compchem

[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!
👉https://t.co/TZkqJ9ZKRp

[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: https://t.co/TZkqJ9ZKRp

[Robert Pollice @robpollice]

@pschwllr @thomasstruble @marwinsegler @kjelljorner @ruben_laplaza Would be happy to join a brainstorm call

[Robert Pollice @robpollice]

@ruben_laplaza Should you be interested in the organic chemistry and synthesis side of ML and automation, I think this workshop will be for you: https://t.co/CIqhglK5FE

[Mario Krenn @MarioKrenn6240]

New paper on the tech-details of SELFIES, a robust molecular string representation for AI in chemistry: https://t.co/9GRouqgfkO

Written by code-guru @alston1o who took over the repo as 1st year undergrad @UofT (!) 🔥⚡️🤘

w\ @robpollice @akshat_ai @andrewwhite01 @A_Aspuru_Guzik

[Huck Group @Huckgroup]

Another year passed and Late Night Conference is back in 2023!🎉This time, we'll combine Chemistry and AI! Our speakers are @TalKachman @KachmanLab @robpollice @cwcoley @fra_grisoni @teodorolaino @aicooper
📢Free tickets/Youtube & more info:https://t.co/TZkqJa0iGX
See you soon!

[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: https://t.co/VsuvZjemjg

[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

[Robert Pollice @robpollice]

@KazunoriKoide @PeONor https://t.co/X5tpcPEILC

[Robert Pollice @robpollice]

New #Robselects paper and preprint of the week at https://t.co/N4IvtcNrVz

[Robert Pollice @robpollice]

@ruben_laplaza @ChemicalScience Thank you. Please try it out and let us know what you think. There are many things that can still be improved.

[Robert Pollice @robpollice]

This one was a long time coming and finally found its home in @ChemicalScience. Exploring chemical reaction pathways starting from just a set of substrates and defining a single reactive internal coordinate. #compchem https://t.co/kv0SyOFlw2

[Robert Pollice @robpollice]

It was a pleasure working with @c_lavigne, @gpassosgomes and @A_Aspuru_Guzik. The code of IACTA is available on @GitHub: https://t.co/O1hxbm9DPg

[Robert Pollice @robpollice]

#Robselects paper and preprint of the week to be found at https://t.co/N4IvtcNrVz

[Robert Pollice @robpollice]

#RobSelects paper of the week @ChemicalScience: Comprehensive investigation of ylide-substituted phosphine palladium(II) chloride complexes as robust precatalysts for cross coupling reactions. #catalysis https://t.co/ypZqDg7EGd

[Robert Pollice @robpollice]

#RobSelects preprint of the week @ChemRxiv: Combined spectroscopic and computational investigation of the structure of hydrogen chloride in ethereal solutions. #physchem https://t.co/6J0oAqCcLp

[Robert Pollice @robpollice]

#RobSelects preprint of the week @ChemRxiv: Combining literature data with high-throughput testing of an informer library to construct machine learning models for reaction outcome prediciton of iridium-catalyzed borylations. #cheminf https://t.co/pNrX4oSrbA