Marwin Segler
@marwinsegler
Dadx2, Machine Learning, {Org, Med, Comp} Chem, AI-assisted Scientific Discovery & Creativity, Music. @ELLISforEurope Scholar. @MSFTResearch AI for Science
New chemical synthesis ML models: - modern Transformer & GNN to featurize chemical reactions - showing how to combine multiple models in a principled way - new insights in where the models shine - bonus: find the quirky named reaction! Feedback welcome! link in next tweet:
Scalable emulation of protein equilibrium ensembles with generative deep learning => now out in Science Magazine! science.org/doi/10.1126/sc…
DIMENSION is growing our research team! join @SimonDBarnett & @Bauer_LeSavage as we build the premier investment firm at the interface of tech & life sciences on the planet (pictured here taking notes in Arrakis). Worm spotting skills optional .. DMs open
For a short ML-focused introduction to this paper, I wrote a short blog post ae-foster.github.io/posts/2025/06/… (3/n)
Chemical accuracy with Deep Learning based DFT - #compchem
🚀 After two+ years of intense research, we’re thrilled to introduce Skala — a scalable deep learning density functional that hits chemical accuracy on atomization energies and matches hybrid-level accuracy on main group chemistry — all at the cost of semi-local DFT. ⚛️🔥🧪🧬
🚨CALL FOR HELP🚨 Want to help shape the UK Gov’s understanding of how AI is impacting bio? My colleagues in the EngBio team in @SciTechgovuk are conducting a survey to answer exactly that! Only 15 mins to shape UK AI policy + £200 goes to Cancer Research UK/100 replies. Link👇
Please RT! I have 2 postdoctoral positions in my lab @BRFAA_IIBEAA to work on MD sims for protein allostery, cryptic pocket identification, CADD/FEP. Knowledge in coarse-grained MD is a plus. More info: linkedin.com/hiring/jobs/42…. Send me an email with your CV if interested!
Looking for Postdoc/Research Assistant to work on deep generative models, with a focus on the domain of molecules. Application deadline 3 July 2025. More info: jobs.cam.ac.uk/job/51666/
Super cool to see Boltz-2 paired with SynFlowNet! 🤩
We also paired Boltz-2 with SynFlowNet, a generative chemistry model, to run efficient large-scale virtual screening. In a prospective TYK2 screen, all top-10 generated compounds were predicted to bind via ABFE simulations with some showing remarkable affinity—validating…
Finally out!!!
MHNfs: Prompting In-Context Bioactivity Predictions for Low-Data Drug Discovery #DrugDiscovery pubs.acs.org/doi/10.1021/ac… @JSchimunek @sohvi_luukkonen @gklambauer @LITAILab #JCIM Vol65 Issue9 #ApplicationNote
What an amazing time at Bürgenstock: fantastic, deep as well as entertaining discussions with so many amazing scientists, and inspiring presentations!
Proud to share TranscriptFormer - a generative model for single-cell transcriptomics, trained on 112 million cells across 12 species spanning 1.5 billion years of evolution. TranscriptFormer is distinct in being both generative and multi-species. Built entirely on raw gene…
Thanks for the kind words, @taylordsparks. I am a big fan of your work and Materialism Podcast. Really enjoyed the depth of the conversation and fantastic questions. Look forward to seeing AI make real-world impact in designing materials in the coming years!
There are few scientists that I've admired more from afar than @xie_tian. I've followed his work since MIT CGCNN days and we have worked in parallel on generative AI for new crystal structures over the last five years. So it was a real pleasure to chat with him on the…
Sounds like Palantir is adapting the German apprenticeship system, wise choice! One could also just study in Europe: 1) ultracompetitive education 2) Small Student Fees 3) no indoctrination 4) no strict admission criteria, come and study but be prepared for hard exams ❤️🇪🇺
Skip the debt. Skip the indoctrination. Get the Palantir Degree.
Die vom deutschen Startup @isaraerospace entwickelte kommerzielle Rakete #Spectrum ist vom Startplatz in Norwegen abgehoben und 30 Sekunden lang geflogen. Wir gratulieren Isar Aerospace zum erfolgreichen Start vom Launchpad - einen der schwierigsten Teile des Raketenflugs. Die…
Simulating full quantum mechanical ground- and excited state surfaces with deep quantum Monte Carlo by Zeno Schätzle, Bernat Szabo and Alice Cuzzocrea. arxiv.org/abs/2503.19847 🧵⬇️
🔥take: Coldplay - The Scientist is actually not a lovesong, but about the agony of running (failing) ML model experiments
Excited to be recruiting a PhD student at @DurhamChemistry (@durham_uni)! 🎉 Fully-funded position in digital supramolecular chemistry, combining machine learning and lab automation. Think robot chemists! 🤖🧪 findaphd.com/phds/project/a… #phd #chemistry #ai #automation #science
Join Our Research Team in Linz! We are looking for 5 PostDocs and 10 PhDs in Machine Learning working on xLSTM, NLP, robustness, learning theory. Deadline: 04/20/25. More details: jku.at/en/lit-artific… #MachineLearning #DeepLearning #ResearchOpportunities #PhDPositions