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Can’t wait to meet new and old connections at #ACSFall2023. If you are around, pass and say 👋🏻 by the IBM Research booth 249. We are here at ACS with 42 contributions, 6 of which from the team. We will also unveil the concept of a “Lab that Learns”. Curious ? Come and visit us!

On Wednesday, Marvin Alberts will present at 08:45am: Automatic structure elucidation from IR spectra and at 04:15pm: Automatic structure elucidation from NMR spectra Both contributions exploring the use of foundation models for molecular structure elucidation.

Are you dealing with geometric data, be it from molecules or robots? Would you like inductive biases *and* scalability? Our Geometric Algebra Transformer (GATr 🐊) may be for you. New work w/ Pim de Haan, Sönke Behrends, and Taco Cohen: arxiv.org/abs/2305.18415 1/9

Great to see our work IBM Research on prompt driven retrosynthesis in ACS Central Science highlighted by Organic Process Research & Development alongside several former colleagues and collaborators! 🌟Highlight: pubs.acs.org/doi/10.1021/ac… 📰Paper: pubs.acs.org/doi/10.1021/ac… #NLP #MachineLearning #Chemistry #AI

Here's our preprint on conformal sequence generation! w/ Marvin Alberts Maria Rodriguez Martinez arxiv.org/abs/2309.03797 Two new algorithms for sequence prediction sets with guarantees: - Conformal sub-beams: pruning standard beams - Conformal dynamic beams: step-by-step conformal decoding.

Excited our Preprint on Conformal Beam Search with Nicolas Deutschmann and Maria Rodriguez Martinez is out on @Arxiv. We add rigorous uncertainty quantifications to Beam Search using Conformal Predictions. Applicable to any model without changes in the architecture!! 🔗ibm.biz/conformal_beams

One of the cool surprises from this work is how well calibrated the set sizes turned out to be in our experiments with dynamic beam sizes: Great correlation between how wide the beams need to be vs how they actually are. Excited to see how well this holds in other exps!

This is so cool! I keep pushing back using JAX thinking “so much of my current work is in PyTorch”. Can’t wait to try it out!

We have a new preprint on DFT and eigenvalue algorithms: "Hermitian Pseudospectral Shattering, Cholesky, Hermitian Eigenvalues, and Density Functional Theory in Nearly Matrix Multiplication Time". Link to Arxiv: arxiv.org/abs/2311.10459

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 👇

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

📢 We are hiring! 📢 Are you a MSc/PhD👩‍🎓👨‍🎓 passionate about #AI #ML in #cancer, looking for your next career step? Join our newly-founded AI/ML for Biomedicine group part of the Biomedical Data Science Center at Université de Lausanne and CHUV / Centre hospitalier universitaire vaudois in beautiful Lausanne!🇨🇭🏔🌈 👇

Si nous étions en Grande-Bretagne ou aux USA, une telle information ne se serait pas enfouie dans un live mais ferait le gros titre de Une du journal, et une équipe de journalistes serait sur la brèche pour savoir si d’autres candidats ont reçu le même message du Président.

🔥 We are hiring engineers in Amsterdam! Come build the future with us: a web app to design tiny, biological machines, that can be used to manufacture almost anything and cure diseases 🤯 Comment/Like/Retwet = ❤️

✨Aaaand it's time for ICML! DM me or Constance Ferragu if you'd like to chat about 🧬ML-for-proteins or 🚀startups! :D

Lovely measurement of W-boson mass from CMS Experiment CERN; slides at indico.cern.ch/event/1441575/…

⚡️ New blog post... whilst wearing my Cradle hat!! 🧬 "State-of-the-art enzyme engineering with fully-automated GenAI" cradle.bio/blog/align-to-… TL;DR: Dataset goes in, SOTA protein function models come out. *Zero human intervention required.* 1/3

Nice write up by Kyle! I’ll add on - answering questions like "why do we exist" needs no industrial application! It is the *endgame*, sitting atop Maslow's hierarchy. I prefer asking: "how can technology help us understand ourselves and our universe?"

Zurich AI meetup speakers and friends for 4 Mar! - Peter Kontschieder, Research Director at Meta. We met back in Mapillary (acq. Meta) days! - Philippe Schwaller, Asst. Prof at EPFL, AI for chemistry. I love his papers. - Stef van Grieken, CEO at Cradle, AI for proteins. We