Paper List
-
Pharmacophore-based design by learning on voxel grids
This paper addresses the computational bottleneck and limited novelty in conventional pharmacophore-based virtual screening by introducing a voxel cap...
-
CONFIDE: Hallucination Assessment for Reliable Biomolecular Structure Prediction and Design
This paper addresses the critical limitation of current protein structure prediction models (like AlphaFold3) where high-confidence scores (pLDDT) can...
-
On the Approximation of Phylogenetic Distance Functions by Artificial Neural Networks
This paper addresses the core challenge of developing computationally efficient and scalable neural network architectures that can learn accurate phyl...
-
EcoCast: A Spatio-Temporal Model for Continual Biodiversity and Climate Risk Forecasting
This paper addresses the critical bottleneck in conservation: the lack of timely, high-resolution, near-term forecasts of species distribution shifts ...
-
Training Dynamics of Learning 3D-Rotational Equivariance
This work addresses the core dilemma of whether to use computationally expensive equivariant architectures or faster symmetry-agnostic models with dat...
-
Fast and Accurate Node-Age Estimation Under Fossil Calibration Uncertainty Using the Adjusted Pairwise Likelihood
This paper addresses the dual challenge of computational inefficiency and sensitivity to fossil calibration errors in Bayesian divergence time estimat...
-
Few-shot Protein Fitness Prediction via In-context Learning and Test-time Training
This paper addresses the core challenge of accurately predicting protein fitness with only a handful of experimental observations, where data collecti...
-
scCluBench: Comprehensive Benchmarking of Clustering Algorithms for Single-Cell RNA Sequencing
This paper addresses the critical gap of fragmented and non-standardized benchmarking in single-cell RNA-seq clustering, which hinders objective compa...
Assessment of Simulation-based Inference Methods for Stochastic Compartmental Models
Bonn Center for Mathematical Life Sciences, University of Bonn | Life and Medical Science Institute, University of Bonn | Institute of Software Technology, German Aerospace Center (DLR)
The 30-Second View
IN SHORT: This paper addresses the core challenge of performing accurate Bayesian parameter inference for stochastic epidemic models when the likelihood function is intractable, a common bottleneck for real-time forecasting.
Innovation (TL;DR)
- Methodology Provides the first comprehensive, praxis-driven comparison between Particle Filters (PF) and Conditional Normalizing Flows (CNF) for inference on stochastic compartmental models, benchmarking their performance head-to-head.
- Methodology Demonstrates the application and robustness of these likelihood-free methods on a complex, non-identifiable two-variant SEIR model with real-world data from an Ethiopian COVID-19 cohort, including scenarios with irregular sampling and missing data.
- Theory Shows that parameter space reparameterization (e.g., using R0, e0, s0) can mitigate ill-conditioning in complex models, improving posterior alignment between PF and CNF methods.
Key conclusions
- Both PF and CNF provided robust and reliable inference on the stochastic SIR model with synthetic data, validating the implementation framework.
- For the complex two-variant SEIR model, both methods yielded good fits to synthetic data, but ill-conditioning led to differences in marginal posterior shapes; reparameterization with dimension reduction improved posterior alignment.
- Application to real Ethiopian cohort data demonstrated the operational robustness of both PF and CNF under conditions of real-world noise and irregular data sampling, proving their practical utility.
Abstract: Global pandemics, such as the recent COVID-19 crisis, highlight the need for stochastic epidemic models that can capture the randomness inherent in the spread of disease. Such models must be accompanied by methods for estimating parameters in order to generate fast nowcasts and short-term forecasts that can inform public health decisions. This paper presents a comparison of two advanced Bayesian inference methods: 1) pseudo-marginal particle Markov chain Monte Carlo, short Particle Filters (PF), and 2) Conditional Normalizing Flows (CNF). We investigate their performance on two commonly used compartmental models: a classical Susceptible-Infected-Recovered (SIR) model and a two-variant Susceptible-Exposed-Infected-Recovered (SEIR) model, complemented by an observation model that maps latent trajectories to empirical data. Addressing the challenges of intractable likelihoods for parameter inference in stochastic settings, our analysis highlights how these likelihood-free methods provide accurate and robust inference capabilities. The results of our simulation study further underscore the effectiveness of these approaches in capturing the stochastic dynamics of epidemics, providing prediction capabilities for the control of epidemic outbreaks. Results on an Ethiopian cohort study demonstrate operational robustness under real‑world noise and irregular data sampling. To facilitate reuse and to enable building pipelines that ultimately contribute to better informed decision making in public health, we make code and synthetic datasets publicly available.