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Our paper got accepted at #AAAI24! 🎉 We propose two new sequence generation algorithms with "error bars", by adapting beam search to conformal predictions. If you use LLMs for science, like predicting molecules or proteins that verify some conditions, check it out!

Entering 2024 as a Research Scientist at IBM Research Europe💃 thrilled to join a team of pure🔥 and to finally be a full member of the crew. Looking forward to the great things coming ahead 🤓

We have now completed our analysis of new materials reported in the Google Deepmind / Berkeley autonomous lab paper. My own initial analysis is in the quote tweet. Happy to have worked with Schoop Lab to jointly put together a comprehensive analysis, now available on ChemRxiv.

Join our Track on #AI for #drugdiscovery at #AMLD2024 March 25 in Lausanne 🇨🇭! 🔥 Sessions on #AI for #molecules, #singlecell #omics 🔊 Stellar invited talks from Mo Lotfollahi Francesca Grisoni and @DRoqueiro 🗒️ Submit your abstract and get selected for a short talk or a poster 👇

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

Interested in Uncertainty Quantification for Sequence Prediction? Come check out our poster at AAAI today. We add rigorous uncertainty quantification to Beam Search using Conformal Predictions! Nicolas Deutschmann IBM Research

Thrilled to launch the NCCR Catalysis #Trailblazers series on exceptional individuals breaking barriers! 🤩 On #InternationalWomensDay, meet Alessandra Alessandra Toniato, a mum of 2 & PhD researcher 👩🏼‍💻 at IBM Research with Teodoro Laino. 💬 Full interview: nccr-catalysis.ch/news/nccr-cata…

In our new paper in npj Journals we propose to use **z-scored** drug response measures (IC50, AUC etc). We show that conventional metrics hamper the development of personalized prediction models 🤯 Thanks to all collaborators!

Consider these fantastic opportunities in #Lausanne if you're into ML for Biomedicine and are looking for a PhD, PostDoc or master thesis! I can speak from experience and it has been super inspiring to work with Marianna Rapsomaniki!

Very intriguing to learn that the degraded visual system of newborns is a feature and not a bug!

Our ICML paper: ML + quantum computing + optimal transport = 🚀! Learn distributions conditionally with quantum. Including a 24-qubit hardware run on the assignment problem (predicting doubly-stochastic matrices) IBM Research 📖 ibm.biz/qontot-icml 📹 ibm.biz/qontot-yt

📖Book Chapter Alert! “Language Models in Molecular Discovery” (link.springer.com/chapter/10.100…) is a deep dive into how language models can be used to accelerate molecular discovery, highlighting their strengths and weaknesses.