@robpollice

Weekly #RobSelects on @robpollice@mstdn.science Assistant Professor for Computer-Aided Organic Synthesis @StratinghInst, @univgroningen (he/him/his)

 Groningen, Netherlands
pollicegroup.web.rug.nl/
Joined December 2018
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  • Followers815
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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
@tegmark1 Jun 2023
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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Published in @JChemPhys!! 🎉 Automatic diff. for inverse molecular design and parameter optimization. doi.org/10.1063/5.0137103 @kjelljorner @robpollice @A_Aspuru_Guzik #compchem
Rodrigo A. Vargas-Hdz@RoVargasHdz1 Dec 2022
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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Robert Pollice retweeted
Huck Group@Huckgroup6 Mar 2023
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/LateNightConferenc…

LNC with Wilhelm Huck Official: Instagram, X | Linktree

Mind-blowing lectures and interactive discussions for all science enthusiasts!

linktr.ee
Huck Group@Huckgroup28 Feb 2023
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/LateNightConferenc…
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Robert Pollice retweeted
Huck Group@Huckgroup28 Feb 2023
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/LateNightConferenc…
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Mario Krenn
@MarioKrenn62408 Feb 2023
New paper on the tech-details of SELFIES, a robust molecular string representation for AI in chemistry: arxiv.org/abs/2302.03620 Written by code-guru @alston1o who took over the repo as 1st year undergrad @UofT (!) 🔥⚡️🤘 w\ @robpollice @akshat_ai @andrewwhite01 @A_Aspuru_Guzik
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Robert Pollice retweeted
Huck Group@Huckgroup17 Jan 2023
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:linktr.ee/LateNightConferenc… See you soon!
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Robert Pollice retweeted
Kjell Jorner@kjelljorner2 Dec 2022
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/541b02df…
Gary Tom@mistergtom2 Dec 2022
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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Robert Pollice retweeted
Kjell Jorner@kjelljorner1 Dec 2022
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@RoVargasHdz1 Dec 2022
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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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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New #Robselects paper and preprint of the week at mstdn.science/web/@robpollic…
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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 doi.org/10.1039/D2SC05135D
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It was a pleasure working with @c_lavigne, @gpassosgomes and @A_Aspuru_Guzik. The code of IACTA is available on @GitHub: github.com/aspuru-guzik-grou…
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#Robselects paper and preprint of the week to be found at mstdn.science/web/@robpollic…
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#RobSelects paper of the week @ChemicalScience: Comprehensive investigation of ylide-substituted phosphine palladium(II) chloride complexes as robust precatalysts for cross coupling reactions. #catalysis doi.org/10.1039/D2SC04523K
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#RobSelects preprint of the week @ChemRxiv: Combined spectroscopic and computational investigation of the structure of hydrogen chloride in ethereal solutions. #physchem doi.org/10.26434/chemrxiv-20…

Evidence for Oxonium Ions in Ethereal

Although solutions of hydrogen chloride in ethereal solvents like diethyl ether or dioxane are commonly employed in the laboratory, the solution structure of these reagents has yet to be firmly...

chemrxiv.org
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#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 doi.org/10.26434/chemrxiv-20…

Enabling late-stage drug diversification by high-throughput experimentation with geometric deep...

Late-stage functionalization (LSF) is an economical approach to optimize the properties of drug candidates. However, the chemical complexity of drug molecules often makes late-stage diversification...

chemrxiv.org
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#RobSelects paper of the week @ScienceMagazine: Visible light spectrometer with a low square micrometer footprint based on a single tunable van der Waals junction. #physchem doi.org/10.1126/science.add8…
Robert Pollice retweeted
Mario Krenn
@MarioKrenn624017 Oct 2022
WUHUU - finally our "SELFIES and the future of molecular string representations" from a massive collaboration of 31 people has been published in @CellPressNews @Patterns_CP🤖 cell.com/patterns/fulltext/S… With 16 exciting open challenges at interface AI/material/molecular design 1/n

SELFIES and the future of molecular string representations

This community paper discusses Selfies, a relatively new representation for molecules at the computer. Selfieswas developed to overcome critical issues concerning the robustness of previously...

cell.com
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#RobSelects paper of the week @J_A_C_S: Quantifying and modeling the effect of intramolecular hydrogen bond chains on intermolecular hydrogen bond interaction strength. #physorg doi.org/10.1021/jacs.2c08120

Quantitative Measurement of Cooperativity in H‑Bonded Networks

Abstract. Cooperative H-bonding interactions are a feature of supramolecular networks involving alcohols. A family of phenol oligomers, in which the hydrox

pubs.acs.org
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Robert Pollice retweeted
Mario Krenn
@MarioKrenn624011 Oct 2022
Super excited that our "On Scientific Understanding with Artificial Intelligence" is published in @NatRevPhys nature.com/articles/s42254-0… 🥳🤩🎶 With many amazing colleges&friends in @A_Aspuru_Guzik's lab @UofT @VectorInst Hope it inspires wild new directions in AI 4 science! 1/n
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