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:

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

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

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

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

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!

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:

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

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

New #Robselects paper and preprint of the week at

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

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

#Robselects paper and preprint of the week to be found at

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

#RobSelects preprint of the week @ChemRxiv: Combined spectroscopic and computational investigation of the structure of hydrogen chloride in ethereal solutions. #physchem

#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

#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

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🤖 https://t.co/K47nqAeTPL With 16 exciting open challenges at interface AI/material/molecular design 1/n

#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

Super excited that our "On Scientific Understanding with Artificial Intelligence" is published in @NatRevPhys https://t.co/wovnNY8NgO 🥳🤩🎶 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