🔥The 9th Round of Easy Loan, Earn $40 Reward is in progress❗️ ⏰ Promotion Period: January 15th - Feburary 15th, 2025 👉 Register now and check more details at gate.io/campaigns/358

I'm hiring a new postdoc in protein design (wet lab) at Stockholm University/SciLifeLab. The work will focus on expanding our work on binder design and using new AI models that we are developing. Apply here: su.varbi.com/en/what:job/jo…

1/1 Papers accepted at ICLR2025 Congrats Juan Viguera Diez and 1/1 papers accepted at AISTATS2025 congrats Ross

Check out our new preprint on improving sampling in masked diffusion models! A drop in replacement of the standard random sampling order without any additional training improves performance across the board. 🚀

The BioEmu-1 model and inference code are now public under MIT license!!! Please go ahead, play with it and let us know if there are issues. github.com/microsoft/bioe…

New preprint! 🚨 We scale equilibrium sampling to hexapeptide (in cartesian coordinates!) with Sequential Boltzmann generators!  📈 🤯 Work with Joey Bose, Chen Lin, Leon Klein, Michael Bronstein and Alex Tong Thread 🧵 1/11

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 🧵⬇️

Check out cool new work from our group in collaboration with Pfizer and AstraZeneca, lead by Julian Cremer and Ross Irwin on FLOWR, a flow-based ligand generation approach, and highly sanitized benchmark dataset, SPINDR, for the SBDD community!

Happy to finally release our work on "Composing Unbalanced Flows for Flexible Docking and Relaxation" (FlexDock) that we will be presenting as an oral at #ICLR2025 ! 🤗✈️🇸🇬 A thread! 🧵

Equivariant functions (e.g. GNNs) can't break symmetries, which can be problematic for generative models and beyond. Come to poster #207 Saturday at 10AM to hear about our solution: SymPE, or symmetry-breaking positional encodings! w/Vasco Portilheiro, Yan Zhang, Oumar Kaba

🚀 Excited to release a major update to the Boltz-1 model: Boltz-1x! Boltz-1x introduces inference-time steering for much higher physical quality, CUDA kernels for faster, more memory-efficient inference and training, and more! 🔥🧵

Excited to have contributed to this amazing work by Lorenz Vaitl! arxiv.org/abs/2505.10139

The abelian state hidden subgroup problem: Learning stabilizer groups and beyond scirate.com/arxiv/2505.157… Identifying the #symmetry properties of quantum states is a central theme in quantum information theory and quantum many-body physics. In this work, we investigate quantum

I am very happy to share Orbformer, a foundation model for wavefunctions using deep QMC that offers a route to tackle strongly correlated quantum states! arxiv.org/abs/2506.19960

New pre-print from PhD student Hang Zou on warm-starting the variational quantum eigensolver using flows: Flow-VQE! Flow-VQE is parameter transfer on steroids: it learns how to solve a family of related problems, dramatically reducing the aggregate compute cost!

🎉Personal update: I'm thrilled to announce that I'm joining Imperial College London Imperial College London as an Assistant Professor of Computing Imperial Computing starting January 2026. My future lab and I will continue to work on building better Generative Models 🤖, the hardest

👋 I'm at #ICML2025 this week, presenting several papers throughout the week with my awesome collaborators! Please do reach out if you'd like to grab a coffee ☕️ or catch up again! Papers in 🧵below 👇:

Main Conference: 📜 Title: Scalable Equilibrium Sampling with Sequential Boltzmann Generators 🕐 When: Wed 16 Jul 11 a.m. PDT — 1:30 p.m. PDT 🗺️ Where: West Exhibition Hall B2-B3 W-115 🔗 arXiv: arxiv.org/abs/2502.18462 w/ charliebtan Chen Lin Leon Klein Michael Bronstein

Come check out SBG happening now! W-115 11-1:30 with charliebtan Joey Bose Chen Lin Leon Klein Michael Bronstein

Our development of machine-learned transferable coarse-grained models in now on Nat Chem! doi.org/10.1038/s41557… I am so proud of my group for this work! Particularly first authors Nick Charron, Klara Bonneau, Aldo S. Pasos-Trejo, Andrea Guljas.

Really excited to (finally) share the updated JAMUN preprint and codebase! We perform Langevin molecular dynamics in a smoothed space which allows us to take larger integrator steps. This requires learning a score function only at a single noise level, unlike diffusion models.