Paper List
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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...
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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...
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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...
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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 ...
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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...
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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...
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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...
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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...
Beyond Bayesian Inference: The Correlation Integral Likelihood Framework and Gradient Flow Methods for Deterministic Sampling
Institute of Mathematics, Polish Academy of Sciences | Interdisciplinary Centre for Mathematical and Computational Modelling, University of Warsaw | Institute for Mathematics, Heidelberg University
The 30-Second View
IN SHORT: This paper addresses the core challenge of calibrating complex biological models (e.g., PDEs, agent-based models) with incomplete, noisy, or heterogeneous data, where traditional pointwise comparison methods fail due to system sensitivity and intrinsic variability.
Innovation (TL;DR)
- Methodology Introduces the Correlation Integral Likelihood (CIL) framework, a unified approach for parameter estimation in systems with heterogeneous or chaotic dynamics (e.g., pattern formation, individual-based models), moving beyond classical Bayesian methods.
- Methodology Proposes integration of deterministic gradient flow methods within the CIL framework to enhance inference efficiency and accuracy, compared to traditional stochastic sampling (e.g., MCMC).
- Theory Generalizes the concept of correlation dimension from chaos theory to construct a robust metric for comparing the global geometric structure of model outputs (e.g., attractors, spatial patterns) rather than relying on unstable pointwise comparisons.
Key conclusions
- The CIL method provides a theoretically grounded framework for parameter estimation in systems where solution heterogeneity (e.g., in Turing patterns or chaotic attractors) makes conventional likelihoods ineffective.
- Integrating deterministic gradient flow sampling with the CIL framework can potentially enhance computational efficiency and inference accuracy compared to purely stochastic methods like MCMC, especially for high-dimensional parameter spaces.
- The approach enables reliable model calibration and validation even with incomplete, noisy, or single-snapshot data, advancing the predictive capability and mechanistic understanding of complex biological systems.
Abstract: Calibrating mathematical models of biological processes is essential for achieving predictive accuracy and gaining mechanistic insight. However, this task remains challenging due to limited and noisy data, significant biological variability, and the computational complexity of the models themselves. In this method's article, we explore a range of approaches for parameter inference in partial differential equation (PDE) models of biological systems. We introduce a unified mathematical framework, the Correlation Integral Likelihood (CIL) method, for parameter estimation in systems exhibiting heterogeneous or chaotic dynamics, encompassing both pattern formation models and individual-based models. Departing from classical Bayesian inverse problem methodologies, we motivate the development of the CIL method, demonstrate its versatility, and highlight illustrative applications within mathematical biology. Furthermore, we compare stochastic sampling strategies, such as Markov Chain Monte Carlo (MCMC), with deterministic gradient flow approaches, highlighting how these methods can be integrated within the proposed framework to enhance inference performance. Our work provides a practical and theoretically grounded toolbox for researchers seeking to calibrate complex biological models using incomplete, noisy, or heterogeneous data, thereby advancing both the predictive capability and mechanistic understanding of such systems.