@ForRxn

Account for news and general info on the freely available AI platform made by #compchem chemists for #organic chemists. Try it today. 👩‍🔬👨‍🔬⚗️🧪

 Rueschlikon, Switzerland
rxn.res.ibm.com
Joined November 2018
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  • Followers930
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We’ve been quiet for some time... Now we’re back! We just rolled out new features on: rxn.res.ibm.com/ - An Improved Biocatalysis Model - Upload from Files - Links to Patents - Search Similar Reactions - Custom Retro Edits Thread 🧵👇
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Our latest work in @ACSCentSci on steering retrosynthesis predictions using #NLP has been highlighted by @OPRD_ACS We empower chemists by enabling them to select disconections, leading to more diverse outputs. Try the automated retrosynthesis function👇 rxn.res.ibm.com/
Amol Thakkar@av_thakkar6 Sep 2023
Great to see our work @IBMResearch on prompt driven retrosynthesis in @ACSCentSci highlighted by @OPRD_ACS alongside several former colleagues and collaborators! 🌟Highlight: pubs.acs.org/doi/10.1021/acs… 📰Paper: pubs.acs.org/doi/10.1021/acs… #NLP #MachineLearning #Chemistry #AI

Some Items of Interest to Process R&D Chemists and Engineers

Temperature cycling has been practiced in crystallization processing for many years to achieve particle size control. Recently, it was discovered that when

pubs.acs.org
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RXN for Chemistry retweeted
Amol Thakkar@av_thakkar17 Jul 2023
We published "Unbiasing Retrosynthesis Language Models with Disconnection Prompts" in @ACSCentSci paper: pubs.acs.org/doi/10.1021/acs… code: github.com/rxn4chemistry/dis… Let's dive in! #compchem #MachineLearning #Chemistry #chemtwitter @ForRxn

Unbiasing Retrosynthesis Language Models with Disconnection Prompts

Abstract. Data-driven approaches to retrosynthesis are limited in user interaction, diversity of their predictions, and recommendation of unintuitive disco

pubs.acs.org
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Alain Vaucher@acvaucher24 Mar 2023
I'll be there in person with @anuvco and @MirunaCretu2. Feel free to reach out if you'd like to chat! (3/3)
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RXN for Chemistry retweeted
Alain Vaucher@acvaucher24 Mar 2023
The talks will be presented by myself, @YvesGNT, @drugilsberg, @anuvco, @MirunaCretu2, @av_thakkar, @FedericoZipoli, and @AleksandrosSob1 (2/3).
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Alain Vaucher@acvaucher24 Mar 2023
If you're at #ACSSpring2023 next week, consider attending some of the talks from our team! We will be presenting some of the work done at IBM Research Europe in the space of AI and chemistry. Here are the talk details: ibm.biz/acs-spring-2023 (1/3)
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Alessandra Toniato@AlessToniato12 Oct 2022
Our preprint on retrosynthesis models with boosted diversity is out! preprint: openreview.net/forum?id=Bmk_… Check out the code at: github.com/rxn4chemistry/rxn… . Open-source models are also available! 🙌 @acvaucher @pschwllr @teodorolaino #compchem #MachineLearning #Chemistry @ForRxn
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RXN for Chemistry retweeted
Amol Thakkar@av_thakkar21 Sep 2022
This week we released "Unbiasing Retrosynthesis Language Models with Disconnection Prompts" pre-print: chemrxiv.org/engage/chemrxiv… code: github.com/rxn4chemistry/dis… Let's dive in! Thread 🧵 #compchem #MachineLearning #Chemistry #chemtwitter @ForRxn

Unbiasing Retrosynthesis Language Models with Disconnection Prompts | ChemRxiv

Data-driven approaches to retrosynthesis have thus far been limited in user interaction, in the diversity of their predictions, and the recommendation of unintuitive disconnection strategies. Herein,...

chemrxiv.org
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RXN for Chemistry retweeted
Teodoro Laino@teodorolaino18 Sep 2022
The @SwissChemistry Science Night was stunning. @IBMResearch was awarded with the Sandmeyer Prize for the multi-years efforts in digitalizing chemistry. It took sweat, determination and hard work: kudos to all of you friends. I am privileged to work with you. Who’s who ? 1/2
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Karl Gademann@KarlGademann16 Sep 2022
And congrats to the @IBMResearch team for winning the Sandmeyer prize @SwissChemistry @pschwllr @teodorolaino @acvaucher @skepteis and colleagues. You rock! @ForRxn
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RXN for Chemistry retweeted
Teodoro Laino@teodorolaino22 Aug 2022
On 08.24 at 10:20, our own Alain Vaucher (@acvaucher) will present "Combining high-quality, humanly curated data with language models: the dawn of on-demand machine learning models for digital chemistry" in collaboration with @thiemechemistry @SOSChem 7/8
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RXN for Chemistry retweeted
Teodoro Laino@teodorolaino22 Aug 2022
On 08.24 at 09:40 CDT, Jannis Born (@JannisBorn) will present "Guiding multistep retrosynthesis planning with continuous pathway representations". @FedericoZipoli and Jannis did a THING: a string method for chemical reactions to create human grade retrosynthesis. Bar rises. 6/8
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RXN for Chemistry retweeted
Teodoro Laino@teodorolaino22 Aug 2022
On 08.24 at 08:25 CDT, Amol Thakkar (@av_thakkar) will present "Augmented disconnection aware retrosynthesis to facilitate user interaction". Don't miss this talk, if you are curious to see the latest performance improvements in retrosynthesis in @ForRxn. 5/8
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Try all our features on: rxn.res.ibm.com/ Stay tuned for more updates heading your way!
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Huge thanks to the team for putting this thread and the features together! @teodorolaino @drugilsberg @acvaucher @av_thakkar @Yves_Gaetan_ @MirunaCretu2 @anuvco Exciting new features still to come! Let us know what you think 🙂
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