arXiv:2607. 09582v1 Announce Type: cross Abstract: We present a physics-constrained machine learning framework for accelerating the direct numerical simulation (DNS) of turbulent reacting flows.
arXiv:2606. 16587v1 Announce Type: cross Abstract: Designing spray nozzles requires predicting how geometry shapes transient two-phase breakup, but high-fidelity volume-of-fluid (VOF) simulations with adaptive mesh refinement (AMR) are too expensive for iterative design exploration.
The paper presents a differentiable hybrid modelling framework that combines a JAX finite volume population balance solver with learnable neural network components. This approach learns constitutive laws and initial conditions directly from experimental data, improving the fidelity of transport models in chemical engineering. The framework’s differentiability also enables optimisation of experimental settings for desired process outcomes.
The paper presents a differentiable hybrid modelling framework that combines a JAX finite volume population balance solver with neural network components to learn constitutive laws and initial conditions directly from experimental data. This approach addresses biases from hand‑picked models and the limitations of black‑box surrogates, enabling more accurate transport predictions. The framework’s differentiability also facilitates optimisation of experimental settings for desired process outcomes.
The article discusses how the rapid development of artificial intelligence (AI) and machine learning (ML) is transforming chemical engineering by influencing problem formulation, analysis, and solution across a wide range of applications, from atomic-scale simulations to industrial operations. It highlights recent methodological advances and representative uses, noting a shift from purely black-box models to hybrid and physics-informed frameworks that incorporate conservation laws, thermodynamic consistency, and structural constraints. These integrated approaches enhance robustness, reliability, and human-AI collaboration, ultimately amplifying rather than replacing core chemical engineering principles.
arXiv:2606. 14570v1 Announce Type: cross Abstract: Emulators provide a cost-effective alternative to regional climate models (RCMs) by capturing their dynamical downscaling function.
arXiv:2608. 10389v1 Announce Type: cross Abstract: In recent years, neural networks have significantly advanced numerical solutions of partial differential equations (PDEs).
arXiv:2604.09166v3 Announce Type: replace Abstract: Anomaly detection (AD) in chemical processes based on deep learning offers significant opportunities but requires large, diverse, and well-annotate...
arXiv:2608. 11255v1 Announce Type: new Abstract: Accurate prediction of vapor--liquid equilibrium (VLE) for hydrocarbon-nitrogen mixtures remains challenging for cubic equations of state, particularly across broad ranges of composition and hydrocarbon chain length.
arXiv:2606. 14729v1 Announce Type: cross Abstract: Turbulent combustion simulations are crucial for many scientific and engineering systems.
The article reviews modern machine learning techniques for estimating the committor and related kinetic statistics from molecular dynamics simulations. It emphasizes self‑supervised methods that solve the underlying dynamical equations instead of relying on labeled data, and unifies various approaches—generator‑based PDEs, variational principles, Markov state models, dynamical Galerkin approximation, and neural networks—under a common operator framework. The review also discusses practical guidance for handling non‑Markovian effects, sampling strategies, and outlines future research directions such as connections to reinforcement learning and generative modeling.
The paper introduces a neural‑network based local‑box chemical kinetics solver for exoplanet atmospheres, employing a residual flow‑map architecture. It achieves microsecond‑scale inference with percent‑level accuracy across a wide range of temperatures, pressures, time steps, and compositional variations, outperforming other machine‑learning models and handling the extreme stiffness of atmospheric chemistry. The surrogate model offers a flexible, efficient alternative to classical solvers for state‑to‑state flow‑map problems in numerical simulations.