RXN for Chemistry

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 🧵👇

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

We published "Unbiasing Retrosynthesis Language Models with Disconnection Prompts" in @ACSCentSci paper: pubs.acs.org/doi/10.1021/ac… code: github.com/rxn4chemistry/… Let's dive in! #compchem #MachineLearning #Chemistry #chemtwitter @ForRxn

I'll be there in person with @anuvco and @MirunaCretu2. Feel free to reach out if you'd like to chat! (3/3)

The talks will be presented by myself, @YvesGNT, @drugilsberg, @anuvco, @MirunaCretu2, @av_thakkar, @FedericoZipoli, and @AleksandrosSob1 (2/3).

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)

Our preprint on retrosynthesis models with boosted diversity is out! preprint: openreview.net/forum?id=Bmk_G… Check out the code at: github.com/rxn4chemistry/… . Open-source models are also available! 🙌 @acvaucher @pschwllr @teodorolaino #compchem #MachineLearning #Chemistry @ForRxn

This week we released "Unbiasing Retrosynthesis Language Models with Disconnection Prompts" pre-print: chemrxiv.org/engage/chemrxi… code: github.com/rxn4chemistry/… Let's dive in! Thread 🧵 #compchem #MachineLearning #Chemistry #chemtwitter @ForRxn

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

And congrats to the @IBMResearch team for winning the Sandmeyer prize @SwissChemistry @pschwllr @teodorolaino @acvaucher @skepteis and colleagues. You rock! @ForRxn

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

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

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

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 🙂

Try all our features on: rxn.res.ibm.com Stay tuned for more updates heading your way!

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 🧵👇