Related Experiment Video
Updated: Apr 24, 2026

Investigating Protein Sequence-structure-dynamics Relationships with Bio3D-web
Published on: July 16, 2017
Physics-informed structural diagnostics of model-data agreement beyond scalar metrics
Hedayat Haddadi1, Adam Kloskowski2, Piotr Mironowicz3
1Department of Physical Chemistry, Faculty of Chemistry, Gdańsk University of Technology, 80-233, Gdańsk, Poland. hedhadda@pg.edu.pl.
None:
Physics-informed machine-learning models increasingly incorporate physical laws and constraints to improve data efficiency and predictive robustness; yet their validation remains dominated by pooled scalar accuracy metrics that are largely insensitive to violations of the underlying governing relationships. Here we introduce a physics-informed validation framework, the Agreement-Entropy Map (AEM), which diagnoses model-data agreement by distinguishing structural incompatibility from conditional stochastic dispersion, rather than by defining a scalar metric or additive error decomposition. Conditioned on a physically motivated linearization of the governing relation and evaluated on matched comparison domains, AEM combines regression geometry with an information-theoretic dispersion measure based on a Gaussian plug-in entropy of residuals, without requiring distributional modeling or inferential assumptions. The framework applies uniformly to experiment-experiment and model-experiment comparisons and is agnostic to model class, architecture, and training procedure. Using thermodynamic systems as a canonical physics-governed testbed, we show that AEM reveals structural bias, variance-driven artefacts, and ensemble effects that remain undetected by conventional scalar validation metrics. By identifying when stochastic interpretation is admissible under a shared physical structure, AEM provides a general and interpretable validation principle for physics-informed machine learning, particularly in regimes involving limited, heterogeneous, or damaged data.
More Related Videos
10:27Contrast-Matching Detergent in Small-Angle Neutron Scattering Experiments for Membrane Protein Structural Analysis and Ab Initio Modeling
Published on: October 21, 2018
13:07Optical Coherence Tomography Based Biomechanical Fluid-Structure Interaction Analysis of Coronary Atherosclerosis Progression
Published on: January 15, 2022
Related Concept Videos
Model Approaches for Pharmacokinetic Data: Distributed Parameter Models
The distributed parameter models are specifically designed to account for variations and differences in some drug classes. This model is particularly useful for assessing regional concentrations of anticancer or...
Mechanistic Models: Compartment Models in Individual and Population Analysis
Structural Classification of Joints
A fibrous joint is where the adjacent bones are united by fibrous connective...
Modeling and Similitude
Stability of structures
Typical Model Studies