Kinetics

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2 papers in the last four weeks, with none the four weeks before. 0.0% of all new papers.

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Latest papers 16

Sep 15, 2026physics.comp-ph

Machine learning kinetics from molecular dynamics data

Most molecular transitions occur on timescales far beyond direct molecular dynamics simulations. The committor, the probability that a configuration reaches a product state before a reactant state, is a central kinetic statistic, providing a mechanism-independent reaction coordinate and a foundation for transition path theory and the calculation of rates. This review surveys modern approaches for estimating the committor and related kinetic statistics from molecular simulations, with an emphasis on self-supervised methods that learn solutions of their defining dynamical equations rather than relying on labeled shooting data. We develop a common operator viewpoint connecting generator-based partial differential equations, variational principles, Markov state models, dynamical Galerkin approximation, and neural networks. Empirical and theoretical evidence points to the efficiency of these methods. We provide theoretical and practical guidance for realizing their full potential in applications, including strategies for treating non-Markovian effects and for sampling. We conclude by identifying opportunities for further research, including connections to reinforcement learning and generative modeling.

Jonathan Weare, Aaron R. Dinner

Courant Institute School of Mathematics, Computing, and Data Science, New York University, New York, New York 10012, United States · Department of Chemistry and James Franck Institute, University of Chicago, Chicago, Illinois 60637, United States

Kinetics Molecular Dynamics Reaction

Aug 31, 2026astro-ph.EP

Accelerating Chemical Kinetics for Exoplanet Atmospheres using Neural Networks

Observations increasingly reveal the coupled radiative, chemical, and dynamical processes that shape exoplanet atmospheres. Interpreting these atmospheres requires models that can capture this complexity. However, multidimensional models remain fundamentally limited by computational cost, and answering key questions requires simulating the governing physical mechanisms at speeds classical methods cannot achieve. As a result, models often rely on simplifying approximations, such as equilibrium chemistry, even when those assumptions miss important effects. There is a pressing need for fast and accurate chemical kinetics solvers to model planetary atmospheres. Here we present a machine learning local-box chemical kinetics solver for exoplanet atmospheres using a residual flow-map architecture. We demonstrate that this surrogate model is several orders of magnitude faster than a classical solver, achieving microsecond-scale inference while retaining percent-level accuracy. The surrogate model covers a parameter space that spans

T=300

-

3000

K,

P=10^{-6}

-

10^{4}

bar,

Δt=10^{-3}

-

10^{8}

s, and compositions ranging from

10^{-2}

to

10^{3}

times solar in both C/O ratio and metallicity. Our model outperforms several commonly used machine learning architectures and performs robustly under the extreme stiffness characteristic of atmospheric chemistry. The machine learning framework presented here is a flexible and efficient approach to emulating state-to-state flow-map problems that commonly arise in numerical simulations.

Isaac Malsky, Xi Zhang, Tiffany Kataria +5

Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA 91109, USA · Department of Earth and Planetary Sciences, University of California Santa Cruz, Santa Cruz, CA 95064, USA · Division of Physics, Mathematics and Astronomy, California Institute of Technology, Pasadena, CA 91125, USA +4

Exoplanet Atmospheres Kinetics Atmospheric Dynamics Surrogate Models Chemistry Solvers+1

Jul 31, 2026cs.LG

A Physics-Chemistry-Informed Neural Network (PCINN) for Real-Time Spatial-ALD Coverage Prediction and Reliable Kinetics Inversion

Spatial atomic layer deposition (SALD) is a leading atmospheric-pressure, high-throughput route to industrial ALD, but design and control are limited by the cost of predicting surface coverage: high-fidelity CFD is far too slow for operating-window scans, while analytic models miss transport modulation such as the gas curtain. We present a physics-chemistry-informed neural network (PCINN), a hybrid surrogate with CFD-level accuracy at real-time speed: a query returns coverage in about 7 ms, roughly 5x10^4 times faster than a CFD solve, reaching a test R^2_log = 0.998 (leave-one-out R^2_raw = 0.974) from only 30 training cases spanning four orders of magnitude in coverage. The architecture is not a black box: a small network learns only the operating-condition to near-wall concentration closure, while the known surface kinetics is a hard-coded, trainable chemistry layer integrated along the substrate trajectory. This single-scalar bottleneck keeps it accurate under sparse data, interpretable and invertible. We add a full identifiability analysis (Fisher information, profile likelihood). The adsorption energy E_ads and desorption rate k_des are robustly identifiable; k_ads is not separately identifiable at a single temperature (only k_ads*c_wall is). Across four temperatures the prefactor nu and E_ads bind along a weakly identifiable degeneracy valley of slope 0.065 eV/decade, derived analytically as k_B T_eff ln(10) and turned into a reliability diagnostic: a seven-chemistry mismatch matrix shows it is invariant under any single-Arrhenius mismatch and shifts only when a second thermally activated process appears, so a slope departure flags unmodelled site heterogeneity. Data come from simulation with known ground truth inverted by the same kinetic form, so the study verifies pipeline self-consistency and the identifiability boundary, not real parameters.

Ning Hu, Chang Liu, Yunlei Jiang +1

School of Mechanical Engineering, Hangzhou Dianzi University, Hangzhou, China · Information Engineering School, Hangzhou Dianzi University, Hangzhou, China

Kinetics Parametric Physics-Informed Neural Network One-Dimensional Viscous Burgers Equation Lithography First-Principles Calculation Computational Fluid Dynamic+2

Jul 29, 2026cs.LG

The Kinetics of Training: A Driven-Nucleation Rate Law for Emergence, Plasticity Loss, and Circuit Control in Language Models

A capability appears in a language model when the last parts of its circuit align in one stochastic attempt, and getting all but one right is worth nothing. We show this no-partial-credit joint alignment is the rate-limiting step of capability formation. Two fingerprints: in a shortcut-free apparatus a five-part circuit missing three waits as long as a three-part circuit missing three (1.19-1.37), so the wait counts missing parts, not size; and on Pythia across seven capabilities and three scales, ablating one part leaves a median 17% of the capability in 32 of 32 discriminating cells, where partial credit predicts 50-83% (p = 2e-10), while a random non-part head leaves 100%. One rare event whose barrier grows with missing parts yields a rate equation -- sites x attempts x drive x exp(-beta*K), minus destruction -- read three ways, each preregistered with frozen constants. Forward: a capability flat at baseline ignites at a step of our choosing once the mix passes a concentration floor (10/10 above, 0/12 below), and while still flat its arrival is datable from its precursor to 5% median error on six held-out models. Backward: the delay to learn a withheld capability grows with waiting until, past a critical step, it never ignites -- yet validation loss falls smoothly throughout, so standard monitors are blind to it. We locate the damage (heads commit to the base data) and isolate the cure: re-initializing only the query-key slices restores learnability (6/6) while the value slices do nothing (0/6). We prove the mechanism in a controlled gated-attention model: occupation forces a deadline whose consequences need no mixing assumption. Completed: SGD's noise fails the fluctuation-dissipation test, so we install one and anneal, melt and pin circuits on schedule. Scope: conjunction circuits in transformers to 1.4B.

Lei Dong

Independent Researcher

Plasticity Circuits Emergence Kinetics Stochastic

Jul 10, 2026physics.flu-dyn

Entropy-Constrained Machine Learning with Residual Data Augmentation for Modeling Chemical Kinetics

We present a physics-constrained machine learning framework for accelerating the direct numerical simulation (DNS) of turbulent reacting flows. The model replaces the direct evaluation of detailed chemical source terms with a surrogate that predicts reaction rates from a reduced thermochemical state. To improve physical consistency, the second law of thermodynamics is incorporated as a training constraint by enforcing non-negative entropy generation, which restricts the evolution of the thermochemical state to physically admissible directions and improves stability during time integration. The approach is demonstrated on DNS of a two-dimensional planar lean premixed methane-air flame interacting with a turbulent flow field. The model reproduces detailed-chemistry results with high fidelity while achieving more than an order-of-magnitude reduction in computational cost. Furthermore, a residual-based synthetic data augmentation strategy enables parametric exploration by constructing new training data from the original dataset, allowing accurate simulation at new inlet conditions without additional detailed-chemistry CFD runs. These results demonstrate that thermodynamically constrained machine learning can provide reliable and computationally efficient surrogates for detailed chemistry in high-fidelity combustion simulations.

Okezzi Ukorigho, Opeoluwa Owoyele

Department of Mechanical and Industrial Engineering Louisiana State University, Baton Rouge, LA 70810, USA

Combustion Control Kinetics Surrogate Models

Jun 15, 2026q-bio.NC

Learning Hybrid Biophysical Neuron Models with Neural ODEs

Biophysical neuron models link measurements of neural activity to underlying cellular mechanisms. Yet, a central challenge is that the kinetics of many ion channels are poorly characterized, and practical simplifications -- omitting channels or reducing morphological detail -- introduce systematic gaps between model and biology. Bridging these gaps requires approaches that can flexibly discover unmodeled dynamics while preserving mechanistic interpretability. Here, we introduce a hybrid modeling framework that embeds neural ordinary differential equations into conductance-based biophysical models to capture unknown currents or mis-specified channel kinetics. By parameterizing the neural ODE in terms of voltage-dependent steady-state and time-constant functions, we recover interpretable gating dynamics directly from voltage recordings without assuming a functional form. We show that the hybrid model fits the gating kinetics of 2400 ion channel models and recovers unknown gating dynamics from single current-clamp recordings, generalizing to out-of-distribution stimulus regimes under realistic inputs and parameter misspecification. We also use our method to reduce a multicompartment model of a cortical neuron into a single-compartment hybrid model with a learned axial current, yielding up to an order of magnitude lower computational cost. Together, our results establish a plug-and-play framework for selectively replacing unknown components of conductance-based models with neural ODEs while preserving their mechanistic structure.

Jonas Beck, Michael Deistler, Dóra Viktória Molnár +2

Hertie Institute for AI in Brain Health, Tübingen, Germany · Tübingen AI Center, University of Tübingen, Tübingen, Germany · Machine Learning in Science, Excellence Cluster Machine Learning, University of Tübingen, Tübingen, Germany +2

Neural Ordinary Differential Equations Neurons Discontinuous Gating Kinetics Voltage Channel Modeling

Jun 15, 2026cs.LG

BRICKS-WM: Building Reusability via Interface Composition Kinetics for Structured World Models

Model-based Reinforcement Learning (MBRL) has achieved remarkable success in continuous control by leveraging latent world models. However, prevailing approaches typically rely on monolithic latent dynamics, entangling environment dynamics into a coupled process. This coupling severely limits reusability: altering the agent necessitates retraining the entire world from scratch, even if the environment remains constant. To address this, we introduce BRICKS-WM (Building Reusability via Interface Composition Kinetics for Structured World Models), a framework for the modular assembly of structured world models. Driven by the insight that the physical world is composed of independent entities, we posit that global dynamics can be modeled as a composition of distinct dynamical modules interacting via latent interfaces. As a minimal instantiation, we factorize the latent state space into an actuated Agent module and an external Background module, bridged by a learned latent interface. Unlike prior object-centric methods that prioritize visual segmentation, BRICKS-WM enforces a functional separation in transition dynamics, ensuring that background dynamics remains agnostic to the agent's dynamics. Empirically, BRICKS-WM achieves control performance comparable to strong monolithic baselines when trained from scratch, and enables the reuse of frozen background dynamics across agents.

Shaowei Zhang, Jiahan Cao, Xunlan Zhou +2

1National Key Laboratory for Novel Software Technology, Nanjing University, China · School of Artificial Intelligence, Nanjing University, China · School of Intelligence Science and Technology, Nanjing University, China

World Models Model-Based Reinforcement Learning Latent Dynamics Reuse Agent2Agent Kinetics

Jun 10, 2026cs.LG

Physics-Informed Neural Networks for Chemotherapy Pharmacokinetics: Benchmarking the Clinical Estimator and Exposing Parameter Identifiability

Physics-Informed Neural Networks (PINNs) are an attractive tool for partial-observation problems in biology, where the governing dynamics are known but some compartments cannot be measured. Chemotherapy pharmacokinetics (PK) is a clean instance: drug concentration in plasma is routinely measured, but concentration in tissue -- which determines tumour kill and off-target toxicity -- is not. We benchmark a PINN against the standard clinical baseline (nonlinear least-squares on the analytical biexponential plasma solution, hereafter NLS) and a physics-agnostic neural baseline (a data-only MLP) on two PK problems. On the linear two-compartment problem, NLS is near-optimal; the PINN matches it to within a small constant factor while also producing the tissue curve in a single training pass, whereas the data-only MLP fails on tissue by roughly 10x. On a Michaelis-Menten extension (saturable elimination), the biexponential closed form no longer exists, so NLS is mis-specified and silently returns meaningless rate constants. The PINN instead exposes a deeper fact: the Michaelis-Menten two-compartment model is non-identifiable from plasma alone, and the PINN reports this honestly by converging to a basin with k12 -> 0. Adding two sparse tissue observations largely resolves identifiability: across five seeds the PINN recovers k21 to within 1% of truth and Vmax, Km to within one standard-deviation bar, while k12 moves in the correct direction (0.02 -> 0.82) but remains ~2 sigma below truth -- a recovery the closed-form NLS estimator cannot attempt at all, because its biexponential ansatz describes only plasma. Our claim is not that PINNs beat NLS. It is that PINNs offer a uniform recipe that ties the textbook estimator on the textbook problem, exposes structural identifiability that the textbook estimator hides, and absorbs heterogeneous measurements within a single loss.

Riya Bisht, Dhruv Agarwal

Pharmacokinetics Kinetics Identifiability Biomarker

Jun 9, 2026cs.LG

Physics-Constrained Neural Surrogate for Domain Growth Prediction in Systems with Conserved Kinetics

The spatiotemporal evolution of many physical, chemical, and biological systems is described by nonlinear partial differential equations (PDEs). Recently, deep neural network-based surrogate models have emerged as efficient alternatives to computationally expensive numerical PDE solvers. In this work, we propose a physics-constrained deep neural network as a surrogate model to learn the microstructural evolution of a binary mixture, in which conservation of the order parameter is imposed directly on the network output as a hard constraint. We train the model to accurately predict the time-evolution of phase separation in binary mixtures governed by the Cahn-Hilliard equation. We show that predictions from our trained surrogate model remain stable and accurate over long-time rollouts for both critical and off-critical mixtures and preserve the mixture composition throughout evolution. In contrast, a variant in which conservation is enforced only via a penalty term in the loss function drifts away from the initial composition and significantly loses predictive accuracy over the same rollout. This establishes that the hard constraint is essential for long-time stability and order parameter conservation. We also show that our model accurately captures the growth of domain size and is consistent with the Lifshitz-Slyozov domain-growth law. These results demonstrate the effectiveness of the proposed framework for modeling systems with conserved kinetics, and the construction extends directly to other systems with conserved quantities.

Vijay Yadav, Pallvi Pandey, Madhu Priya +2

Department of Physics, Indian Institute of Technology Jodhpur, Jodhpur, Rajasthan 342 030, India · Department of Physics, Birla Institute of Technology Mesra, Ranchi, Jharkhand 835 215, India · Department of Physics, Central University of Rajasthan, Ajmer, Rajasthan 305 817, India

Physics-Guided Machine Learning Kinetics Porous Media Growth Mixtures

Jun 1, 2026cs.LG

Hybrid Neural Ordinary Differential Equations for Data-Efficient Polymerization Modeling with Incomplete Kinetics

Accurate prediction of polymerization dynamics is essential for process design, control, and optimization. Yet, purely mechanistic models require labor-intensive parameterization of partially characterized kinetics, while purely data-driven models demand large, diverse datasets that are costly to obtain, particularly in early-design stages. We propose a hybrid Neural Ordinary Differential Equation (NODE) framework for data-efficient modeling of free-radical polymerization. Using batch polymerization of methyl methacrylate (MMA) as a case study, the mechanistic mass balances are retained explicitly, and only the partially-characterized effective radical concentration governing monomer consumption is learned from data through a neural network surrogate, while established reactions such as initiator decomposition, propagation, and termination remain physically modeled. The hybrid NODE is evaluated against a discrete-time feedforward neural network and a purely data-driven NODE under sparse data conditions, with models trained on as few as ten measurements under both regular and irregular sampling. The hybrid NODE consistently achieves lower prediction errors and more physically consistent extrapolations than both purely data-driven baselines. In a generalization scenario with noisy data and unseen operating conditions, the hybrid NODE achieves an RMSE of 0.013, compared to 0.31 for the data-driven NODE and 0.68 for the discrete-time model, demonstrating that learning only a closure term rather than the full dynamics is sufficient for reliable prediction under limited data availability.

Marah Almanasreh, Alexander Mitsos, Eike Cramer

RWTH Aachen University, Process Systems Engineering (AVT.SVT), 52074 Aachen, Germany · JARA-CSD, 52425 Jülich, Germany · Energy Systems Engineering (ICE-1), Forschungszentrum Jülich, 52425 Jülich, Germany +1

Kinetics Polymer Property Prediction Neural Ordinary Differential Equations 1B Parameters Dose

May 26, 2026cs.RO

Look Further: Socially-Compliant Navigation System in Residential Buildings

The distance at which a mobile robot reacts to a person strongly impacts various qualities of the human-robot interaction. In this paper, we focus on the navigation of a mobile delivery robot platform in a residential indoor hallway environment. Social navigation methods typically focus on avoiding uncomfortable human-robot interactions, such as when a robot encroaches on someone's personal space. Since personal space has been shown to be in the range of just a few meters, social navigation methods typically focus on deconflicting and resolving these short-range interactions. In this work, however, we demonstrate that by extending the reaction distance to over eight meters, far beyond the typical interaction distance, we can improve the human's perception of the robot's motion. We introduce the Proactive Lane-Changing (PLC) motion pattern and a navigation system that leverages it to react to people at an increased distance. This pattern consists of changing the robot's lateral position as it navigates down the hallway from the center to the side at an eight-meter distance from an oncoming person. We conducted a user study with 42 participants to assess their impressions of the delivery robot based on three service objectives: safety, smoothness, and politeness. In the straight hallway scenario (Frontal Approach), results showed significant improvement in each of these three objectives compared to typical motion patterns found in the literature: slowing down, stopping, and reactive collision avoidance in the proximity of a person. In contrast, in the intersection (Blind Corner) scenarios, none of the approaches performed significantly better than any other, with participants having a diverse range of preferences among robot motion patterns.

Akira Shiba, Marina Obata, Nathan Kau +4

Woven by Toyota, Inc., Japan

Robot Navigation Safe Navigation Human-Robot Interaction Navigation Indoor Environments Motion+1

May 22, 2026math.DS

Learning dynamical systems with biochemically informed neural ordinary differential equations

Ordinary differential equation models of biochemical reactions are often formulated as stoichiometric systems in which the dynamics arise from a collection of interacting processes. A central challenge is that the functional form of each process is rarely known a priori and may be difficult to infer from data. We propose biochemically informed neural ordinary differential equations (BINODEs), a neural-ODE framework that retains the stoichiometric structure of mechanistic models while representing individual processes by neural networks. In BINODEs, the outputs of neural network processes (NNPs) are mapped to state derivatives through a linear layer analogous to a stoichiometric matrix. This architecture allows biological side information, such as process-specific inputs, sign constraints, and monotonicity assumptions, to be built directly into the model. We characterize the approximation properties of NNPs for several standard biochemical rate laws and show that the proposed framework recovers both trajectories and process-level structure in Monod, Lotka--Volterra, pharmacokinetic, and ultradian endocrine models. These results suggest that BINODEs offer a useful compromise between mechanistic interpretability and data-driven flexibility for modeling partially known biochemical or biological dynamical systems.

Luis L. Fonseca, Reinhard C. Laubenbacher, Lucas Böttcher

Laboratory for Systems Medicine, Department of Medicine, University of Florida, Gainesville, FL, USA · Department of Computational Science and Philosophy, Frankfurt School of Finance and Management, Frankfurt am Main, 60322, Germany

Neural Ordinary Differential Equations Kinetics Dynamical Systems Biological Mechanistic Interpretability

May 22, 2026physics.comp-ph

Multi-Fidelity Learning with Shallow Recurrent Decoders for Reactor Physics

In reactor physics, neutronics can be treated with different fidelity levels, according to the needs of the user. On one hand, the precise modeling of neutrons' behaviour in reactor physics is often expensive and time-consuming due to the high computational costs to numerically solve the Boltzmann transport equation. Conversely, by adopting suitable assumptions, such as the SP

_N

, diffusion theory, and point kinetics, it is possible to generate efficiently low-fidelity data. From the perspective of surrogate models, this computational limitation translates into a scarcity of high-fidelity data and a significant amount of low-fidelity data. Given this difference in fidelity levels, it would be interesting to develop a suitable procedure to map low-fidelity models towards higher fidelity models; for instance, one could obtain the solution to a multi-group diffusion equation starting from time-series data obtained from a point kinetics model. Indeed, this work investigates this possibility by leveraging multi-fidelity information with Shallow Recurrent Decoders, a novel machine learning architecture able to map time-series observations to the full state of the reactor. This technique has been designed to use local or global measurements as input and map their temporal trajectories to the high-dimensional state; by the same logic, in principle, this architecture can also be used when the input is formed by the solution of a lumped model. This work applies this idea to a benchmark reactor geometry, mapping the point kinetics model to the diffusion solution under various input conditions, with much less computational costs.

Stefano Riva, Carolina Introini, J. Nathan Kutz +1

Autodesk Research, London, UK · Department of Energy, Nuclear Engineering Division, Politecnico di Milano, Milan, Italy · Department of Mechanical and Nuclear Engineering and Emirates Nuclear Technology Center, Khalifa University, Abu Dhabi (127788), United Arab Emirates

Multi-Fidelity Nuclear Data Kinetics Fokker--Planck Equation High-Fidelity Decoder Layers+2

May 5, 2026cs.LG

Model synthesis and identifiability analysis of stiff chemical reaction systems with inVAErt networks

We consider the problem of learning data-driven replicas for stiff systems of ordinary differential equations arising in chemical kinetics that can be evaluated with high computational efficiency. We first focus on training emulators for families of reaction equations under varying reaction rates, using conditional residual networks or long-short term memory architectures. We then apply a recently proposed data-driven framework known as ``inVAErt networks'' to address the ill-posed inverse problem of inferring reaction rates, integration time, and possibly initial conditions from a target set of species concentrations - a problem that has received relatively little attention in the literature. The proposed approach is demonstrated on chemical systems with reversible and irreversible kinetics, spanning 2 to 20 differential equations, 3 to 20 chemical species, and 3 to 25 reaction rate parameters. Relative root mean squared errors produced by the proposed emulators range from

10^{-5}

for lower-dimensional systems to

10^{-4}

and

10^{-3}

for an air pollution model and a hydrogen-air reaction system, respectively. Manifolds of non-identifiable reaction rates recovered by the proposed approach can be analytically verified for simple systems and are consistent with local identifiability analysis in higher dimensions.

Sreejata Dey, Guoxiang Grayson Tong, Jonathan F. MacArt +1

Department of Applied and Computational Mathematics and Statistics, University of Notre Dame · Department of Pediatrics, Stanford University · Department of Aerospace and Mechanical Engineering, University of Notre Dame

Kinetics System Identification Identifiability Equivariant Neural Networks Data-Driven Synthesis

Apr 17, 2026physics.chem-ph

KinetiDiff: Docking-Guided Diffusion for De Novo ACVR1 Inhibitor Design in Fibrodysplasia Ossificans Progressiva

We present KinetiDiff, a structure-based framework for de novo kinase inhibitor design that integrates a Geometry-Complete Diffusion Model with real-time AutoDock Vina gradient guidance. By injecting physics-based docking gradients into the diffusion denoising loop, KinetiDiff steers molecule generation toward high-affinity conformations for ACVR1 (ALK2), the causative kinase in Fibrodysplasia Ossificans Progressiva. From 10,000 diffusion samples, the framework produced 9,997 valid molecules. The best candidate achieved

-11.05

kcal/mol (pKd = 8.10), a 19.2% improvement over the crystallographic reference. The top 100 candidates all exceed the reference, with 100% Lipinski compliance, median synthetic accessibility of 2.67, and internal diversity of 0.790. Systematic ablation across four guidance strategies--Vina-Direct (physics), HNN-Denovo (neural proxy), multi-objective, and unguided--demonstrates that real-time docking guidance dominates on all metrics. We evaluate HNN-Denovo as a computationally efficient alternative (60-fold speedup per step), revealing a domain-mismatch limitation (r = 0.224 correlation with Vina) that explains its inferior performance. These results establish gradient-guided geometric diffusion as a practical approach for generating potent, synthetically accessible inhibitors against rare-disease kinase targets.

Aaryan Patel

Saugus High School, Santa Clarita, CA

Drug Design Kinetics Diffusion Models Guidance

Apr 8, 2026physics.comp-ph

Modelling Gas-Phase Reaction Kinetics with Guided Particle Diffusion Sampling

Physics-guided sampling with diffusion priors has recently shown strong performance in solving complex systems of partial differential equations (PDEs) from sparse observations. However, these methods are typically evaluated on benchmark problems that do not fully demonstrate their ability to generate temporally consistent solutions of time-dependent PDEs, often focusing instead on reconstructing a single snapshot. In this work, we apply these methods to gas-phase reaction kinetics problems governed by the advection-reaction-diffusion (ARD) equation, providing a setting that more closely reflects realistic laboratory experiments. We demonstrate that guided sampling can be used to reconstruct full spatiotemporal trajectories, rather than isolated states. Furthermore, we show that these methods generalise to previously unseen parameter regimes, highlighting their potential for real-world applications.

Andrew Millard, Zheng Zhao, Henrik Pedersen

Division of Statistics and Machine Learning (STIMA), Linköping University, Sweden · STIMA, Linköping University, Sweden · Division of Chemistry, Linköping University, Sweden

Kinetics Diffusion Sampling One-Dimensional Viscous Burgers Equation Partial Differential Equations Diffusion Priors