Joris Cadow

🚀 Excited to share our latest work on how language models can revolutionize the identification of enzymatic binding sites in protein sequences! Check it out here: sciencedirect.com/science/articl… 🧬 #LLM #Proteins #Biocatalysis #Enzyme

Introducing Clipboard-to-SMILES Converter: a macOS app for effortless conversion of screenshots into molecular structures (SMILES, SELFIES, etc.) right from your clipboard, complete with a convenient history feature! Check out our paper and download it: doi.org/10.1002/ail2.91

Check out our Preprint in @ChemRxiv on "Learning the Language of NMR: Structure Elucidation from NMR spectra using Transformer Models". We train models to directly predict the molecular structure from NMRs! Paper: ibm.biz/nmr_to_struc @acvaucher @FedericoZipoli @IBMResearch

If you are #ACSFall2023 and want to learn how we can utilize AI to predict the right solvent for a chemical reaction, check out my talk today at 3:10Pm at Nikko II - Hotel Nikko or read the preprint doi.org/10.26434/chemr… @IBMResearch @SchwallerGroup

📢 If you are attending ACS Fall 2023 in San Francisco and you want to know more about #LanguageModels applied to material design, stop by Nob Hill A - Marriot Marquis at 10:25AM today @IBMResearch

Hört rein in den tollen @SRF Bericht über unsere Forschung zu molecular discovery mit AI! Mit Erläuterungen von @acvaucher und mir zu #rxn (@ForRxn) und generativer AI. Vielen Dank @DeniseJoder! @turiciencia @IBMResearch ibm.biz/srf_rxn_md

Check out this Video summarising my latest work in @ChemRxiv on predicting Molecular Structure from IR Spectra. @acvaucher @teodorolaino @IBMResearch Paper: ibm.biz/ir_to_struc Bonus points for those who know what the Molecule tastes like 😉

🚀 Exciting news! Our paper on GT4SD has been published in @Nature_NPJ Computational Materials! Learn more about it here: doi.org/10.1038/s41524…. Try it out: GitHub - github.com/GT4SD/gt4sd-co… Demo apps on HF Spaces - huggingface.co/GT4SD

Our paper “Unifying Molecular and Textual Representations via Multi-task Language Modelling” got accepted at #ICML2023🎉🎉. This work presents Text+Chem T5, a multidomain/multitask LM for both the chemical and natural language domains. Try it out now: ibm.biz/textchemt5

Easter egg🥚in @NatMachIntell: Regression Transformers! Sounds contradicting? Not to us! ➡️ SOTA performance in (bio)chemical regression tasks w/o regression heads. Pure MLM! The best: RT is dichotomous & also excels at conditional molecular generation🧵ibm.biz/rtnmi23

SkyPilot SkyPilot is a framework for easily running machine learning workloads on any cloud through a unified interface. github.com/skypilot-org/s…

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

Congrats Vincent!

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

We are excited to be at #ACSFall2022 with 7 contributions from the Accelerated Discovery team in @IBMResearch Zurich covering a full range of topics. I could not be prouder of all of them. Virtual or in person, don't miss their contributions at #ACSChicago, details in the 🧵 1/8

@arXiv_Daily @JannisBorn @JohnRSmithMM Let's not forget the handle of the one and only @drugilsberg

GT4SD: Generative Toolkit for Scientific Discovery deepai.org/publication/gt… by Matteo Manica et al. including @tse_nit, @jannisborn, @JohnRSmithMM #OpenSource #ComputerScience

Some news around the Generative Toolkit for Scientific Discovery, a.k.a., GT4SD. GT4SD is an open-source library to accelerate hypothesis generation in the scientific discovery process. More details in this 2 minutes intro: opensource.science/accelerating-s… News in 🧵

@leocbezerra @vthorsteinsson @ramalhoorg @fluentpython x should be of type Iterable then.

There will always be things we wish to say in our #Python programs that can only be said poorly with static type hints.

Science is built on questions. Generative models can help find answers. Check out the new open source Generative Toolkit for Scientific Discovery (GT4SD). @drugilsberg @KFWehden