RT @AlexBlokhuis: Recently, an #AI algorithm discovered a quantity in chemistry behaving like a conservation law. We now confirm it is one.…

RT @RoVargasHdz: Published in @JChemPhys!! 🎉 Automatic diff. for inverse molecular design and parameter optimization.

RT @Huckgroup: Only 1 week left until the new episode of the Late Night Conference (LNC) where @robpollice will be our guest! Get your FRE…

RT @Huckgroup: We are happy to announce that our guest of 2nd episode of LNC is @robpollice from @StratinghInst at @univgroningen! Get your…

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

@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:

RT @MarioKrenn6240: New paper on the tech-details of SELFIES, a robust molecular string representation for AI in chemistry:

RT @Huckgroup: Another year passed and Late Night Conference is back in 2023!🎉This time, we'll combine Chemistry and AI! Our speakers are @…

RT @kjelljorner: Doing molecular multi-objective optimization with genetic algorithms? See this benchmarking work led by our talented under…

RT @kjelljorner: Hückel theory is one of the most simple quantum chemistry methods and a favorite of every organic chemist. Here we show wi…

RT @RoVargasHdz: Fresh!! Fully differentiable Hückel model using #JAX. i) We optimize the atom types for different molecular frameworks to…

@KazunoriKoide @PeONor

New #Robselects paper and preprint of the week at

@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.

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

#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