arXiv subjects

Patrick Obin Sturm

Publications and source records attributed to Patrick Obin Sturm.

4 recordsLinked to original sources

arXiv2026

Emergent conservation in atmospheric chemical mechanisms

Conservation laws are time-invariant properties that constrain many physical systems. For systems of chemical reactions, conservation of mass constrains how atoms flow between chemical species. Here, we demonstrate that chemical reaction networks can display emergent conserved quantities not explained by mass conservation that arise instead from coupled kinetics. While some of these kinetic relationships can be immediately recognizable in simple chemical systems, more complex mechanisms have hidden nontrivial relationships between species. We identify these emergent relationships as a broader class of invariant behavior in atmospheric chemical mechanisms, which we call kinetic invariants. Kinetic invariants emerge when branching reactions with proportional rates cause species concentrations to evolve in lockstep, and can be found across atmospheric chemical mechanisms spanning orders of magnitude in complexity. Identifying kinetic invariants can provide theoretical bounds for exact mechanism reduction and reveal underlying relationships in the atmospheric chemical system.

physics.ao-ph↗

arXiv2026

Toward Mechanistic Interpretability of an AI Foundation Model Fine-Tuned for Atmospheric Chemistry

Weather forecasting foundation models (FMs) are increasingly fine-tuned to predict air quality, offering fast global pollution forecasts at lower computational cost than conventional chemical transport models. These FMs are typically trained on reanalysis data and generate forecasts through autoregressive rollout. They do not explicitly represent governing physical or chemical processes. Therefore, high forecast skill does not reveal whether a model has learned physical mechanisms or exploits statistical regularities in its training data. Here, we present the first study of what a FM fine-tuned for atmospheric chemistry has learned by examining Microsoft's Aurora model. We impose controlled chemical perturbations on its forecasts and test them against known photochemical relationships. We then examine the internal representations that generate these forecasts. We find that Aurora captures a first-order ozone response to reactive nitrogen but does not enforce the chemical constraints that a process-based model encodes. It generates chemically inconsistent combinations of related species and relaxes localized emission features such as wildfire plumes toward background. Internally, its representations remain largely organized around the meteorology inherited during pretraining, with little structure specific to chemistry. Using sparse autoencoders, we identify internal components that causally control the chemical forecast but do not map cleanly onto individual atmospheric processes. This work provides a framework for testing whether AI forecasting systems learn atmospheric chemistry from reanalysis data. As these models are increasingly positioned to inform environmental policy decisions, we argue that composition forecasts should also be judged by their internal mechanisms rather than by benchmark skill alone.

cs.LG↗

arXiv2024

A nudge to the truth: atom conservation as a hard constraint in models of atmospheric composition using an uncertainty-weighted correction

Computational models of atmospheric composition are not always physically consistent. For example, not all models respect fundamental conservation laws such as conservation of atoms in an interconnected chemical system. In well performing models, these nonphysical deviations are often ignored because they are frequently minor, and thus only need a small nudge to perfectly conserve mass. Here we introduce a method that anchors a prediction from any numerical model to physically consistent hard constraints, nudging concentrations to the nearest solution that respects the conservation laws. This closed-form model-agnostic correction uses a single matrix operation to minimally perturb the predicted concentrations to ensure that atoms are conserved to machine precision. To demonstrate this approach, we train a gradient boosting decision tree ensemble to emulate a small reference model of ozone photochemistry and test the effect of the correction on accurate but non-conservative predictions. The nudging approach minimally perturbs the already well-predicted results for most species, but decreases the accuracy of important oxidants, including radicals. We develop a weighted extension of this nudging approach that considers the uncertainty and magnitude of each species in the correction. This species-level weighting approach is essential to accurately predict important low concentration species such as radicals. We find that applying the uncertainty-weighted correction to the nonphysical predictions slightly improves overall accuracy, by nudging the predictions to a more likely mass-conserving solution.

physics.ao-ph↗

arXiv2023

Discovering New Interpretable Conservation Laws as Sparse Invariants

Discovering conservation laws for a given dynamical system is important but challenging. In a theorist setup (differential equations and basis functions are both known), we propose the Sparse Invariant Detector (SID), an algorithm that auto-discovers conservation laws from differential equations. Its algorithmic simplicity allows robustness and interpretability of the discovered conserved quantities. We show that SID is able to rediscover known and even discover new conservation laws in a variety of systems. For two examples in fluid mechanics and atmospheric chemistry, SID discovers 14 and 3 conserved quantities, respectively, where only 12 and 2 were previously known to domain experts.

math.DS↗