Alexandre Schoepfer

PhD student at EPFL, digital chemistry 🧪💾🖥️

[Waser Group @LcsoLab]

The work of @josh_wwu @TobiasMilzarek and Matt on the synthesis of CF3-cycloproprenes using hypervalent iodine reagents and Cu(III) complexes is now published in Org. Lett.
https://t.co/anDpRHLCAE

[Waser Group @LcsoLab]

Have a look at the last work of @DuncanBrownsey and @aa_schoepfer combining small rings and Pd catalysis for the stereoselective synthesis of spirocyclic cyclopropane-oxazolines just accepted in Chemical Science!
https://t.co/AZa5L8Nsmi

[Simone Gallarati @GallaratiSimone]

Low-Cost Mechanism-Informed Features Enable Transferable Enantioselectivity Predictions from Sparse Data ⁦@Sigman_Lab⁩ ⁦@uclachem⁩ https://t.co/x9JFMNFX9q

[David Dalmau @DalmauDavid]

👉🏻 Are linear models the only/best choice for small databases in machine learning? Check out our work to implement nonlinear models in low-data regimes using ROBERT v2! @Sigman_Lab @ChemicalScience

📝 Read: https://t.co/SfkIJguHbL |
🔧Install: https://t.co/e05RDmvRtw

[BOjana Ranković @6ojaHa]

🎉Our BoLudo paper is in @J_A_C_S! Bayesian Optimization for nanocrystaL strUcture Design Optimization (jk, it's BOjana & LUDO😂)
We show you can optimize ANYTHING when put on the right scale - even nanocrystals with surface energy!
Also we discovered a new Cu shape! See how👇

[Waser Group @LcsoLab]

First @LcsoLab publication of the year now in @angew_chem with the photocatalyzed azidofunctionalization of alkenes developed by @PierrePalamini together with @aa_schoepfer

[Rebecca Neeser @RebeccaNeeser]

FSscore has now been published in Chemistry-Methods (@ChemEurope)! 🚀
Check out the updated paper on personalized synthesizability scoring here:
https://t.co/4H2JeeZjtF

[Jeff Guo @JeffGuo__]

General-purpose (without any constraints) molecular generative models can *directly* optimize for *constrained* synthesizability using retrosynthesis models!

Find out why it *takes two to tango*:

Pre-print: https://t.co/0jOoPWvTwu
Code: https://t.co/5DkPdPZZpE

(1/2)

[Víctor Sabanza Gil @VictorSabanza]

1/ 🧪💡 Curious about faster material & molecular discoveries? Multi-fidelity Bayesian Optimization (MFBO) is your friend! In this paper, we investigate when MFBO is truly effective compared to standard BO methods, helping to balance cost & accuracy in optimization campaigns.

[Rubén Laplaza @ruben_laplaza]

@aa_schoepfer and @WeinreichJan led this nice story on trying to make BO a bit smarter for real life: Cost-Informed Bayesian Reaction Optimization | ChemRxiv - https://t.co/7YnO0cihe4

[Frank Glorius @GloriusFrank]

Objective (selection), diverse (structures), inclusion of negative data: "A Strategy toward Unbiased Evaluation of Reaction Generality" | @ACSCentSci

Helping chemists to predict, if a molecule can be successfully transformed with a given method.
https://t.co/4ExW0IRNFH

[Michael A. Nash @nash_lab]

Check out our article in the editor’s highlights section on Organic Chemistry and Chemical #Biology @NatureComms!

We developed a deep mutational scan for studying #enzyme #biocatalysis and folding stability.

Congrats Rosario Vanella and all co-authors! https://t.co/WCc9ULegCm

[NSF Center for Computer Assisted Synthesis @NSF_CCAS]

New tutorial alert: Watch@JamieCadge
from the @Sigman_Lab discuss Kraken, an online database for retrieval and analysis of 190 DFT-based features of 1558 monophosphates!
Link: https://t.co/tOd3Ns6YZP

#Kraken #Sigman #CCAS #NSFFunded #Compchem #ComputationalChemistry #Innovation

[Matthew N. Grayson @Grayson_MN]

I'm excited to share our new paper in @ACSCatalysis that combines #machinelearning with #reactionmodeling for data-efficient reaction barrier prediction: https://t.co/73gLL5n9Ej @BathChem @UniofBath

[Puck van Gerwen @puckvg]

Out on the arXiv: benchmarking representations for chemical reactions on the prediction of activation barriers. https://t.co/1pYEvO5grT Thanks @NCCR_Catalysis @corminboeuf_lab @maltefranke_ and the lovely Ksenia and Yannick

[Waser Group @LcsoLab]

Strong delegation of @LcsoLab #SCSFallMeeting in Bern today/tomorrow with 11 poster/short talk presentations of @pacans94 @yujikamei Christine @Nieves_P_R @TinVTNguyen1 @aa_schoepfer @Vlad__Smyrnov @Xingyuu_Liu @PierrePalamini @diacavalli @EmmaGabRobert
https://t.co/jx6SZ9HGpI

[Rubén Laplaza @ruben_laplaza]

Very happy to see @aa_schoepfer 's work finally in the ChemRxiv! Can you use linear models for bayesian optimization of bidentate ligands for any reaction? The answer is yes! https://t.co/Lx5G1k23Uu