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Check out our new review on "Deep learning for low-data #drugdiscovery"! We discuss ML strategies to deal with our most pressing problem; ✨ low-data ✨ doi.org/10.26434/chemr… Helena Brinkmann emanuele criscuolo Luke Rossen Rıza Özçelik Francesca Grisoni Molecular Machine Learning #AI #chemistry

Philippe Schwaller (he/him) Thanks! 🤩 No black magic! 🪄 Just a lot of hard work (and resilience to some initial frustration 😅) by Rıza Özçelik 💪🏻, plus the essential contribution of Sarah and emanuele criscuolo, without whom this would have not been possible 🚀🌙

Our (mini) review on deep learning for low-data drug discovery is now out! doi.org/10.1016/j.sbi.… There are honestly few things I enjoy as much as writing a review. It's so satisfying Especially together with Helena Brinkmann emanuele criscuolo Luke Rossen Rıza Özçelik Francesca Grisoni

🚀 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

Great to see our work on state space models for de novo molecule design out Nature Communications 💪🏻 I hope this will be the first of many applications of SSMs in chemistry! Spearheaded by the unstoppable Rıza Özçelik, with the great contributions of Sarah and emanuele criscuolo 👇

Happy to finally share our latest paper on active deep learning in low-data drug discovery in Nature Computational Science! We tried to answer some open questions to get ready for prospective application 🧵👇 #AI #chemistry #drugdiscovery Francesca Grisoni Molecular Machine Learning rdcu.be/dViua

🚨Excited to share our new preprint: "Automated navigation of condensate phase behavior with active machine learning" doi.org/10.26434/chemr… Francesca Grisoni Molecular Machine Learning In collaboration with: Luc Brunsveld & Jan van Hest groups! #MachineLearning #PhaseSeparation #automation 👇

📢 "How to evaluate de novo designs?" 🤔 If you were ever intrigued by this question, we have a fresh preprint for you! We dig into evaluating design libraries and discover pitfalls and solutions — all in a jungle analogy! arxiv.org/abs/2501.05457 A thread 🧵