@DavidKreutter

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

 Berne, Switzerland
Joined April 2020
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  • Following78
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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@ChemicalScience1 Jun 2021
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 👉 ow.ly/PBDJ50EZQiu
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📢📄 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@reymondgroup9 Oct 2024
🎊Our paper "Chemoenzymatic Multistep Retrosynthesis with Transformer Loops" by @DavidKreutter and @jrjrjlr is now published on @RoySocChem Chemical Sciences! 👉Read it here: pubs.rsc.org/en/Content/Arti… @DCBPunibern @unibern @reymondgroup #Transformers #triple_transformer_loop
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📢Preprint expanding our multistep retrosynthesis tool to biocatalysis with transformers trained on Reaxys experimental data now explores mixed chemo and biocatalytic routes! Preprint: chemrxiv.org/engage/chemrxiv… GitHub: github.com/reymond-group/Mul… @jrjrjlr @reymondgroup #biocatalysis
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Check out my Multistep #retrosynthesis tool now available on GitHub! #Chemistry #synthesisplanning #MachineLearning #compchem #cheminformatics #chemoinformatics
Reymond Group@reymondgroup30 Mar 2023
📢Preprint update of our new multistep #retrosynthesis tool via Disconnection Aware Triple Transformer Loop + Route Penalty Score. Preprint: chemrxiv.org/engage/chemrxiv… GitHub: github.com/reymond-group/Mul… By @DavidKreutter @jrjrjlr @DCBPunibern #TransformerModel #ML #AI #chemtwitter
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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@reymondgroup9 Nov 2022
📢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 tinyurl.com/MultistepTTL
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David Kreutter retweeted
Reymond Group@reymondgroup6 Oct 2022
📢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: gdb.unibe.ch/positions @DCBPunibern #chemtwitter #PhD
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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 ⬇️
Chemical Science@ChemicalScience1 Jul 2021
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 👉 ow.ly/OvE550Fmtct 📍 @unibern | #ChemSciCovers🎨
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David Kreutter retweeted
Reymond Group@reymondgroup1 Jul 2021
Congratulations to @DavidKreutter!! His first, first author publication in the group is now on the cover of @ChemicalScience Read it here 👉 ow.ly/OvE550Fmtct #Chemistry #Catalysis #VQGAN #machinelearning #ai #compchem @DCBunibern
Chemical Science@ChemicalScience1 Jul 2021
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 👉 ow.ly/OvE550Fmtct 📍 @unibern | #ChemSciCovers🎨
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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 👉 ow.ly/OvE550Fmtct 📍 @unibern | #ChemSciCovers🎨
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“Enzymatic chemical reactions. Green chemistry. …” Currently a hot topic, recent work by @DavidKreutter (pubs.rsc.org/en/Content/Arti…) and @skepteis (bit.ly/3hOLlHu)
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David Kreutter retweeted
Reymond Group@reymondgroup25 May 2021
Congratulations to @DavidKreutter for his first, first author publication of his PhD with @pschwllr ! Published in @ChemicalScience "Predicting Enzymatic Reactions with a Molecular Transformer" doi.org/10.1039/D1SC02362D @DCBunibern #Biocatalysis #MachineLearning #Transformers
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1/ One of the final pieces of my PhD is out in @NatMachIntell. Let’s explore chemical reaction space using language models! Article: rdcu.be/cenmd Blog: ibm.co/3t0kzPw Code: github.com/rxn4chemistry/rxn… #ChemTwitter #CompChem @IBMResearch @reymondgroup @DCBunibern
Chemical reaction atlas

ALT Chemical reaction atlas

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My first publication preprint about Biocatalysis Reaction Prediction available on ChemRxiv!
Reymond Group@reymondgroup30 Oct 2020
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. ➡️bit.ly/2TDO8Go #compchem
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Replying to @skepteis @acvaucher @teodorolaino @reymondgroup @IBMResearch
The interactive version of the Reaction Atlas can be found on: rxn4chemistry.github.io/rxnf… -> @DavidKreutter
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Mapping the Space of Chemical Reactions See the preprint here: chemrxiv.org/articles/prepri… with @pschwllr, @acvaucher, Vishnu H Nair, David Kreutter, @teodorolaino, and Jean-Louis Reymond of @reymondgroup and @IBMResearch #IOPPposter #chemistry
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