
obsessed with whoever saw gum on a sidewalk and was like "let me add this to the poisson distribution wikipedia article"
Moritz Schauer
2.1K posts

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

obsessed with whoever saw gum on a sidewalk and was like "let me add this to the poisson distribution wikipedia article"








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




me as a 1st year PhD: did they say "Rao-Blackwellize"? what does that even mean?? that's a verb??? me now: sitting on the plane, thinking about 3 different ways to Rao-Blackwellize my particle filters bc why not




@_julesh_ @KenoFischer Is this Bayesian inference?

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