Moritz Schauer

2.1K posts

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Moritz Schauer

Moritz Schauer

@MoritzSchauer

Statistician, Associate professor, Chalmers University of Technology and University of Gothenburg

Katılım Ocak 2018
974 Takip Edilen1.1K Takipçiler
Freya Holmér
Freya Holmér@FreyaHolmer·
oh my god I just realized it's called an "equation" because it's got an equals sign that's equating two things
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African Institute for Mathematical Sciences (AIMS)
Applications are open for the CO-OP Master’s 26/27, which is a unique work-integrated programme, combining academic training with industry experience! Hold a Bachelor’s in math, science or engineering & want to help shape a prosperous Africa? Apply via: apply.aims-network.org
African Institute for Mathematical Sciences (AIMS) tweet media
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Stat.CO Papers
Stat.CO Papers@StatCOupdates·
Sam Power, Giorgos Vasdekis. [statCO]. Some aspects of robustness in modern Markov Chain Monte Carlo. arxiv.org/abs/2511.21563
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Stefan Sommer
Stefan Sommer@stefanhsommer·
Neural Guided Diffusion Bridges arxiv.org/abs/2502.11909 w/ @gefanyang @MeulenFrank We introduce a new bridge simulation method that combines the guided proposals of @MeulenFrank and @MoritzSchauer with an additional correction drift term parametrized by a learnable neural network. The family of laws on path space induced by these proposals provides a rich variational family for approximating the law of the diffusion bridge. Once the variational approximation has been learned, independent samples can be generated at a cost similar to that of sampling the unconditioned process. The methods is particularly powerful for conditioning on rare events and for simulating multimodal distributions, which pose challenges for score-learning and MCMC-based approaches.
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Moritz Schauer
Moritz Schauer@MoritzSchauer·
Right, you don't need error bars on error bars. Probabilistic uncertainty about uncertainty collapses. This is the “monadic join” in probability. Instead of a coin with random bias p ∼ π, you can flip a coin with the deterministic bias μ. Just take μ = E[p].
XKCD Comic@xkcdComic

Error Bars xkcd.com/2110/ m.xkcd.com/2110/

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Simon Olsson
Simon Olsson@smnlssn·
We are looking for someone to join the group as a postdoc to help us with scaling implicit transfer operators. If you are interested in this, please reach out to me through email. Include CV, with publications and brief motivational statement. RTs appreciated!
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Luca Ambrogioni
Luca Ambrogioni@LucaAmb·
1/4) I am very happy to share our latest work on the information theory of generative diffusion: "Entropic Time Schedulers for Generative Diffusion Models" We find that the conditional entropy offers a natural data-dependent notion of time.
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xuan (ɕɥɛn / sh-yen)
xuan (ɕɥɛn / sh-yen)@xuanalogue·
my least favorite thing about RL theory is that it has polluted our understanding of human agency with what is at best a theory of biological agency or brain function
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xuan (ɕɥɛn / sh-yen)
xuan (ɕɥɛn / sh-yen)@xuanalogue·
hire me if you want to Rao-Blackwellize your particle filters, to collapse your Gibbs samplers, to (pseudo-)marginalize out your nuisance variables, etc. etc.
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Moritz Schauer
Moritz Schauer@MoritzSchauer·
A friend of mine says that Twitter has a dehumanizing effect on a person - it sharpens your wit but hollows out your soul. For some reason, it has the opposite effect on me: my soul feels strangely uplifted, but my sense of self…
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Lazy Dynamics
Lazy Dynamics@LazyDynamics·
Bayesian Inference in the browser? Yup. With new RxInfer TypeScript SDK, enabling real-time, client-side probabilistic reasoning. Think: adaptive UIs, privacy-first personalization and more. Interested in bringing Bayesian intelligence to the frontend? Let's talk. #RxInfer #WebAI
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Moritz Schauer
Moritz Schauer@MoritzSchauer·
@gill1109 Yes, “monoidal functor” tells people from category theory that implementing Bayes rule or BFFG for a hierarchical model is a job for a computer to the extend that if a computer program can sample a generative model, it can also be transformed to perform inference for the model
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Simon Olsson
Simon Olsson@smnlssn·
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!
Biology+AI Daily@BiologyAIDaily

FLOWR – Flow Matching for Structure-Aware de novo and Conditional Ligand Generation 1. FLOWR introduces a new generative framework for structure-based ligand design using flow matching instead of diffusion, achieving up to 70x faster inference while improving ligand validity, pose accuracy, and interaction recovery. 2. The model leverages a dedicated protein pocket encoder and jointly models both continuous (3D coordinates) and categorical (atom types, bonds) molecular properties, conditioned on target pockets and optional protein-ligand interaction features. 3. FLOWR significantly outperforms leading diffusion-based models like PILOT on the SPINDR benchmark across multiple metrics: higher PoseBusters-validity (0.92 vs. 0.83), better AutoDock-Vina scores (-6.93 vs. -6.30), and lower strain energy. 4. A major architectural advantage is that FLOWR only requires a single forward pass through the protein pocket encoder, making it far more efficient than diffusion models that recompute pocket embeddings at each sampling step. 5. FLOWR.MULTI extends the model to support multi-purpose conditional generation, including interaction-, scaffold-, and functional group-conditional ligand design, without retraining or re-sampling—enabling flexible scaffold hopping and fragment-based design. 6. In interaction-conditional mode, FLOWR.MULTI achieves a 76.1% interaction recovery rate, doubling interaction Tanimoto similarity compared to its de novo version, while maintaining similar chemical diversity and synthesizability. 7. FLOWR’s superiority is further validated on two challenging protein targets (5YEA and 4MPE), where it consistently produces high-validity, synthetically accessible ligands with strong docking scores and accurate interaction profiles under all conditioning modes. 8. To support robust benchmarking, the authors introduce SPINDR—a high-quality dataset of 35,000+ ligand-pocket complexes with energy-minimized structures, explicit hydrogens, and atomic-resolution interaction annotations—addressing flaws in prior datasets. 9. Compared to PILOT, FLOWR shows 20–70x speedups while improving on all major evaluation metrics. FLOWR.MULTI enables targeted, interaction-aware ligand generation ideal for lead optimization and hit expansion in real-world drug discovery settings. 📜Paper: arxiv.org/abs/2504.10564 #drugdiscovery #cheminformatics #structurebaseddesign #ligandgeneration #machinelearning #generativemodels #moleculargeneration #flowmatching #AI4Science

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