arXiv Machine Learning

Machine Learning-Driven Chemical Reactor Network Modeling of the Sandia-D Flame

arXiv:2606. 14729v1 Announce Type: cross Abstract: Turbulent combustion simulations are crucial for many scientific and engineering systems.

arXiv Machine Learning
Sep 2

Accelerating Chemical Kinetics for Exoplanet Atmospheres using Neural Networks

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.

By Isaac Malsky, Xi Zhang, Tiffany Kataria, Matthew Graham, Ziyu Huang, Boris Bonev, Shang-Min Tsai, Elspeth K. H. Lee
Hugging Face Trending Papers
Jun 17

Advances in Scientific Machine Learning for Coupled Fluid Flow and Transport

This chapter reviews recent advances in Scientific Machine Learning (SciML) for modeling coupled fluid flow and transport phenomena governed by the incompressible Navier-Stokes and scalar transport equations. Such systems, found in applications like turbidity currents and thermal convection, feature strong nonlinear coupling and multiscale behavior that make high-fidelity simulations computationally expensive.

arXiv Machine Learning
Jun 11

Deep Learning of Solver-Aware Turbulence Closures from Nudged LES Dynamics

arXiv:2604. 23874v3 Announce Type: replace-cross Abstract: The differentiable physics paradigm may be leveraged as an a-posteriori approach for discovering turbulence closure models by embedding a neural network parameterization directly inside the solver and optimizing it given potentially sparse target data.

By Ashwin Suriyanarayanan, Dibyajyoti Chakraborty, Romit Maulik
arXiv Machine Learning
Aug 4

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

arXiv:2608. 00212v1 Announce Type: new Abstract: 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.

By Ning Hu, Chang Liu, Yunlei Jiang, Yuan Dong
arXiv Machine Learning
Jun 8

Machine Learning for Electron-Scale Turbulence Modeling in W7-X

arXiv:2511. 04567v2 Announce Type: replace-cross Abstract: Constructing reduced models for turbulent transport is essential for accelerating profile predictions and enabling many-query tasks such as parameter exploration and design optimization.

By Ionut-Gabriel Farcas, Don Lawrence Carl Agapito Fernando, Alejandro Banon Navarro, Gabriele Merlo, Frank Jenko
arXiv AI
2d ago

Atoms to Processes: The Role of Artificial Intelligence and Machine Learning in Chemical Engineering

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.

By Michael Baldea, Linda J. Broadbelt, Marianthi G. Ierapetritou, Akhilesh Jain, Ankur Kumar, Thomas A. Kwan, F\`elix Llovell, Andrew J. Medford, Ilias Mitrai, Joel Paulson, Junyi Qiao, Matthew P. Rivera, Kirti C. Sahu, Lev Sarkisov, Zachary P. Smith, Calvin Tsay, Ching-Mei Wen, Victor M. Zavala, Huacheng Zhang, Dan Zhao
arXiv AI
Jul 28

Physics-Informed Neural Networks for Predicting Nitrous Oxide Flux

arXiv:2607. 23880v1 Announce Type: cross Abstract: Nitrous oxide (N$_2$O) is the dominant ozone-depleting substance emitted in the 21st century, and the third largest contributor to anthropogenic greenhouse gases due to its high potency and long atmospheric lifetime, with more than 70% of N$_2$O emissions occurring as a result of agricultural processes.

By Freddy Yu, Jashanjeet Kaur Dhaliwal, Subhadeep Chakraborty