Robert Pollice retweeted
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
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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Robert Pollice retweeted
Published in @JChemPhys!! 🎉
Automatic diff. for inverse molecular design and parameter optimization.
doi.org/10.1063/5.0137…
@kjelljorner @robpollice @A_Aspuru_Guzik
#compchem
Automatic diff. for inverse molecular design and parameter optimization.
doi.org/10.1063/5.0137…
@kjelljorner @robpollice @A_Aspuru_Guzik
#compchem
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Robert Pollice retweeted
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…
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…
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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Robert Pollice retweeted
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…
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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Robert Pollice retweeted
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
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
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/LateNightConfe…
See you soon!
📢Free tickets/Youtube & more info:linktr.ee/LateNightConfe…
See you soon!
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Robert Pollice retweeted
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…
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
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
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RT @RoVargasHdz: Fresh!!
Fully differentiable Hückel model using #JAX.
i) We optimize the atom types for different molecular frameworks to…
Fully differentiable Hückel model using #JAX.
i) We optimize the atom types for different molecular frameworks to…
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New #Robselects paper and preprint of the week at mstdn.science/web/@robpollice
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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/D2SC05…
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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-g…
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#Robselects paper and preprint of the week to be found at mstdn.science/web/@robpollice
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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/D2SC04…
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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/chemr…
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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/chemr…
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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/scienc…
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Robert Pollice retweeted
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/fullt…
With 16 exciting open challenges at interface AI/material/molecular design 1/n
cell.com/patterns/fullt…
With 16 exciting open challenges at interface AI/material/molecular design 1/n
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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.2…
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Robert Pollice retweeted
Super excited that our "On Scientific Understanding with Artificial Intelligence" is published in @NatRevPhys nature.com/articles/s4225… 🥳🤩🎶
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
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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