David Kreutter

PhD student @reymondgroup in #MachineLearning for #Chemistry #Biocatalysis @unibern #Cheminformatics #Retrosynthesis #AI #NLP

[David Kreutter @DavidKreutter]

Check out my first, first-author publication of my Ph.D.! 🎉 We predict Enzymatic Reactions using a Molecular Transformer.

#Biocatalysis #Biotransformation #MachineLearning #Datascience #Transformers #ChemicalScience #RoyalSocietyofChemistry

[Chemical Science @ChemicalScience]

NEW in Chemical Science 📢 Predicting enzymatic reactions with a molecular transformer by @DavidKreutter, @pschwllr, @jrjrjlr, @reymondgroup at @DCBunibern 🤩🎉

Read it here to find out more 👉 https://t.co/uMQYpReYyp

[David Kreutter @DavidKreutter]

📢📄 I'm thrilled to share that my latest work has been published!

We integrated experimental biocatalysis reactions from Reaxys into our synthesis planning tool to make it explore chemoenzymatic retrosynthesis routes.

#MachineLearning #Transformer @DCBPunibern

[Reymond Group @reymondgroup]

🎊Our paper "Chemoenzymatic Multistep Retrosynthesis with Transformer Loops" by @DavidKreutter and @jrjrjlr is now published on @RoySocChem Chemical Sciences!
👉Read it here: https://t.co/dJKWaErLg4

@DCBPunibern
@unibern
@reymondgroup

#Transformers #triple_transformer_loop

[David Kreutter @DavidKreutter]

📢Preprint expanding our multistep retrosynthesis tool to biocatalysis with transformers trained on Reaxys experimental data now explores mixed chemo and biocatalytic routes!

Preprint: https://t.co/CkIDiUoklS
GitHub: https://t.co/p4KyTq731D

@jrjrjlr @reymondgroup #biocatalysis

[David Kreutter @DavidKreutter]

Check out my Multistep #retrosynthesis tool now available on GitHub!

#Chemistry #synthesisplanning #MachineLearning #compchem #cheminformatics #chemoinformatics

[Reymond Group @reymondgroup]

📢Preprint update of our new multistep #retrosynthesis tool via Disconnection Aware Triple Transformer Loop + Route Penalty Score.

Preprint:
https://t.co/1OdLNeQTif

GitHub:
https://t.co/PPXeAz20tD

By @DavidKreutter @jrjrjlr @DCBPunibern
#TransformerModel #ML #AI #chemtwitter

[David Kreutter @DavidKreutter]

My preprint about Multistep Retrosynthesis is finally out!!
It uses a Disconnection Aware Triple Transformer Loop and it is guided by a Route Penalty Score. Check out #retrosynthesis examples on recently approved drugs!
#cheminformatics #TransformerArchitecture #synthesisplanning

[Reymond Group @reymondgroup]

📢Check out our preprint: Multistep Retrosynthesis by Disconnection Aware Triple Transformer Loop + Route Penalty Score. We successfully find #retrosynthesis on approved drugs! By @DavidKreutter @jrjrjlr @DCBPunibern #TransformerModel #ML #AI #chemtwitter
https://t.co/cTOUNsScM0

[Reymond Group @reymondgroup]

📢We are #hiring! Two fully funded PhD student positions are open in our group @reymondgroup @jrjrjlr, starting Feb. 2023 to carry out a PhD thesis in Synthetic Organic/Medicinal Chemistry or Cheminformatics.
👉Find out more: https://t.co/N6j72lrkDz @DCBPunibern #chemtwitter #PhD

[Philippe Schwaller (he/him) @pschwllr]

1/ What makes this @ChemicalScience front cover so special is how it was made.

It is probably the first-ever journal cover designed using a VQGAN + CLIP and the unreal engine trick!
#VQGAN #CLIP #GenerativeArt

More information in the thread ⬇️

[Reymond Group @reymondgroup]

Congratulations to @DavidKreutter!! His first, first author publication in the group is now on the cover of @ChemicalScience

Read it here 👉 https://t.co/WthJydkPvi

#Chemistry #Catalysis #VQGAN #machinelearning #ai #compchem

@DCBunibern

[Chemical Science @ChemicalScience]

Issue 25 is here 🎉 Featured on our front cover today is Jean-Louis Reymond et al.'s latest work on predicting enzymatic reactions with a molecular transformer 🤩

Read it here 👉 https://t.co/KEkXMavRcy
📍 @unibern | #ChemSciCovers🎨

[Philippe Schwaller (he/him) @pschwllr]

“Enzymatic chemical reactions. Green chemistry. …”
Currently a hot topic, recent work by @DavidKreutter (https://t.co/5GnSt1PHxi) and @skepteis (https://t.co/38Pnwsylyt)

[David Kreutter @DavidKreutter]

@aquamansam1 @gabepgomes Thank you!

[David Kreutter @DavidKreutter]

Check out my first, first-author publication of my Ph.D.! 🎉 We predict Enzymatic Reactions using a Molecular Transformer.

#Biocatalysis #Biotransformation #MachineLearning #Datascience #Transformers #ChemicalScience #RoyalSocietyofChemistry

[Chemical Science @ChemicalScience]

NEW in Chemical Science 📢 Predicting enzymatic reactions with a molecular transformer by @DavidKreutter, @pschwllr, @jrjrjlr, @reymondgroup at @DCBunibern 🤩🎉

Read it here to find out more 👉 https://t.co/uMQYpReYyp

[David Kreutter @DavidKreutter]

@teodorolaino Thanks a lot!

[Reymond Group @reymondgroup]

Congratulations to @DavidKreutter for his first, first author publication of his PhD with @pschwllr ! Published in @ChemicalScience

"Predicting Enzymatic Reactions with a Molecular Transformer"
https://t.co/DI4YStWMdL

@DCBunibern #Biocatalysis #MachineLearning #Transformers

[Philippe Schwaller (he/him) @pschwllr]

1/ One of the final pieces of my PhD is out in @NatMachIntell. Let’s explore chemical reaction space using language models!

Article: https://t.co/9pWAXazVNS
Blog: https://t.co/wxBMDoevsI
Code: https://t.co/qQ5IwLxIrJ

#ChemTwitter #CompChem
@IBMResearch @reymondgroup @DCBunibern

[David Kreutter @DavidKreutter]

My first publication preprint about Biocatalysis Reaction Prediction available on ChemRxiv!

[Reymond Group @reymondgroup]

New preprint! @DavidKreutter investigated how Molecular Transformers predict enzyme catalysed reactions.

Enzymatic reactions could enable simplified, more economical, and selective synthetic routes not accessible to conventional reagents.
➡️https://t.co/tNeH26KVOk
#compchem

[Philippe Schwaller (he/him) @pschwllr]

@skepteis @acvaucher @teodorolaino @reymondgroup @IBMResearch The interactive version of the Reaction Atlas can be found on:
https://t.co/LseNrQTTGr
-> @DavidKreutter

[Daniel Probst @[email protected] @skepteis]

Mapping the Space of Chemical Reactions

See the preprint here: https://t.co/bjpXHguVva

with @pschwllr, @acvaucher, Vishnu H Nair, David Kreutter, @teodorolaino, and Jean-Louis Reymond
of @reymondgroup and @IBMResearch

#IOPPposter #chemistry