🔥The 9th Round of Easy Loan, Earn $40 Reward is in progress❗️ ⏰ Promotion Period: January 15th - Feburary 15th, 2025 👉 Register now and check more details at gate.io/campaigns/358

Super excited that our "On Scientific Understanding with Artificial Intelligence" is published in Nature Reviews Physics nature.com/articles/s4225… 🥳🤩🎶 With many amazing colleges&friends in Alan Aspuru-Guzik's lab University of Toronto Vector Institute Hope it inspires wild new directions in AI 4 science! 1/n

#RobSelects paper of the week J. Am. Chem. Soc.: Quantifying and modeling the effect of intramolecular hydrogen bond chains on intermolecular hydrogen bond interaction strength. #physorg doi.org/10.1021/jacs.2…

WUHUU - finally our "SELFIES and the future of molecular string representations" from a massive collaboration of 31 people has been published in Cell Press Patterns, a Cell Press journal🤖 cell.com/patterns/fullt… With 16 exciting open challenges at interface AI/material/molecular design 1/n

#RobSelects paper of the week Science Magazine: Visible light spectrometer with a low square micrometer footprint based on a single tunable van der Waals junction. #physchem doi.org/10.1126/scienc…

#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…

#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…

#RobSelects paper of the week Chemical Science: Comprehensive investigation of ylide-substituted phosphine palladium(II) chloride complexes as robust precatalysts for cross coupling reactions. #catalysis doi.org/10.1039/D2SC04…

#Robselects paper and preprint of the week to be found at mstdn.science/web/@robpollice

New #Robselects paper and preprint of the week at mstdn.science/web/@robpollice

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) Kjell Jorner Robert Pollice Alan Aspuru-Guzik Chemistry at UofT #compchem

Hückel theory is one of the most simple quantum chemistry methods and a favorite of every organic chemist. Here we show with autodiff guru Rodrigo A. Vargas-Hdz how to make it autodifferentiable and tune the model parameters for optimal prediction of e.g. HOMO-LUMO gap

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. Gary Tom will also present it on site. Working paper here: openreview.net//pdf/541b02dfa…

Another year passed and Late Night Conference is back in 2023!🎉This time, we'll combine Chemistry and AI! Our speakers are Tal Kachman KachmanLab Robert Pollice Connor W. Coley Francesca Grisoni Teodoro Laino Andy Cooper 📢Free tickets/Youtube & more info:linktr.ee/LateNightConfe… See you soon!

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 Alston Lo who took over the repo as 1st year undergrad University of Toronto (!) 🔥⚡️🤘 w\ Robert Pollice Akshat Nigam Andrew White 🐦‍⬛ Alan Aspuru-Guzik

We are happy to announce that our guest of 2nd episode of LNC is Robert Pollice from @StratinghInst at University of Groningen! Get your FREE ticket and meet Robert IN PERSON on 14 March at 20.00 CET at Radboud Faculty of Science or watch a LIVE stream on YouTube! 🎫/📺info: linktr.ee/LateNightConfe…

Only 1 week left until the new episode of the Late Night Conference (LNC) where Robert Pollice will be our guest! Get your FREE ticket and join us on 14 March at 20.00 CET at Huygens building at Radboud Faculty of Science or watch a LIVE stream on #YouTube! 👉linktr.ee/LateNightConfe…

Published in The Journal of Chemical Physics!! 🎉 Automatic diff. for inverse molecular design and parameter optimization. doi.org/10.1063/5.0137… Kjell Jorner Robert Pollice Alan Aspuru-Guzik #compchem

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 (Robert Pollice,Daan,Martijn) derive the underlying laws here: arxiv.org/abs/2306.09553