Weekly #RobSelects on @robpollice@mstdn.science Assistant Professor for Computer-Aided Organic Synthesis @StratinghInst, @univgroningen (he/him/his)
Groningen, Netherlands
Joined December 2018
- Tweets419
- Following16
- Followers815
- Likes159
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
Robert Pollice retweeted
Published in @JChemPhys!! 🎉
Automatic diff. for inverse molecular design and parameter optimization.
doi.org/10.1063/5.0137103
@kjelljorner @robpollice @A_Aspuru_Guzik
#compchem
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
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/LateNightConferenc…
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…
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/LateNightConferenc…
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
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/LateNightConferenc…
See you soon!
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/541b02df…
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.
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
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
Robert Pollice retweeted
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
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/fulltext/S…
With 16 exciting open challenges at interface AI/material/molecular design 1/n
Robert Pollice retweeted
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
Robert Pollice retweeted
Hot off the presses @ACSPublications in Accounts of Chemical Research! We discuss the #matterlab/@A_Aspuru_Guzik group's experiences setting up a self-driving lab from scratch, with a focus on challenges encountered and perspectives for future development.
pubs.acs.org/doi/10.1021/acs…
Robert Pollice retweeted
New release of Morfeus, v0.7.0 with the addition of ligand solid angles. github.com/kjelljorner/morfe…. pip install --upgrade morfeus-ml already works. Conda-forge package should be updated by tomorrow.
Robert Pollice retweeted
JANUS, our algorithm for exploring the chemical space (doi.org/10.1039/D2DD00003B) is now pip-installable!
Just try: pip install janus-ga
Work done by the amazing @mistergtom
w/ @robpollice, @A_Aspuru_Guzik in @digital_rsc 🙂
Robert Pollice retweeted
Introducing our latest advance article! Want to explore the chemical space for molecules with specific properties? Consider JANUS, a SELFIES-based genetic algorithm. Read the #OpenAccess paper by @akshat_ai, @robpollice & @A_Aspuru_Guzik at: doi.org/10.1039/D2DD00003B
ALT The labels "robust string representation" and "random string modifications" feed down to a bust of the two-faced god Janus. Near the left face, a diagram of "Exploitative Sampling". Near the right face, a diagram of "Explorative sampling". "Good members" flow to and from each sampling type to "Parllel tempering".
Robert Pollice retweeted
Very excited that our INVEST molecule IP is going to @KebotixInc to develop the next generation of display molecules where the triplet state is energetically above the singlet state, therefore quickly populating it! Thanks to @robpollice and the team for leading this research.
Exciting partnership comes out of the @A_Aspuru_Guzik lab with @KebotixInc to evaluate a new class of molecules for OLEDs.
AAG: "These molecules are a breakthrough in that they solve insufficient long-term device stability."
@researchuoft @UofTArtSci
chemistry.utoronto.ca/news/p…
Robert Pollice retweeted
Very happy to announce:
SELFIES and the future of molecular string representations
arxiv.org/abs/2204.00056
with 31 co-authors from 10 different countries (4 continents)!
We look into the future of #MachineLearning in chemistry & propose 16 exciting future research ideas.
🧵1/n
Robert Pollice retweeted
Super excited to share this important paper from our lab @UofT @acceleration_c @chemuoft @UofTCompSci @VectorInst led by @ttttonywu and many other group members that describes our platform for AI-driven organic laser design/synthesis/characterization 1/2
chemrxiv.org/engage/chemrxiv…
Robert Pollice retweeted
Version 1.0 of exmol is released 🎉 exmol is an XAI library that can explain black-box models whose input is a molecule. The explanations are counterfactuals. Big contributions from @GWellawatte for to reach this milestone.
github.com/ur-whitelab/exmol
Robert Pollice retweeted
Congrats to the team @tobiasgensch @gabepgomes @A_Aspuru_Guzik @robpollice and many others for building a unique, ML-enabled phosphine descriptor database! pubs.acs.org/doi/10.1021/jac…
