arXiv:2607. 19281v1 Announce Type: new Abstract: This study introduces a reinforcement learning (RL) framework for generating optimal liquid-fueled reactors to improve lean blowout (LBO) predictions in gas turbine combustors.
arXiv:2606. 14729v1 Announce Type: cross Abstract: Turbulent combustion simulations are crucial for many scientific and engineering systems.
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: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. 18393v1 Announce Type: cross Abstract: Multi-fuel compression-ignition engines offer fuel flexibility but introduce uncertain, time-varying fuel reactivity, represented by cetane number (CN), which complicates cycle-to-cycle combustion-phasing control.
arXiv:2607. 08003v1 Announce Type: cross Abstract: Catalysts are essential for sustainable chemical manufacturing, yet discovering novel architectures remains a bottleneck dominated by trial-and-error experimentation and computationally intensive screening.
ReCurveflow is a flow‑matching framework that learns to predict transition state geometries by training on continuously curved reference paths derived from full NEB bands, rather than straight linear paths. It introduces an off‑path correction mechanism that generates corrective velocity fields when the model encounters geometries off the training path, improving resistance to exposure bias and TS prediction accuracy. Across multiple data splits and evaluation metrics, ReCurveflow outperforms seven baselines and produces reaction trajectories whose energy profiles closely follow the reference NEB path, aiding NEB optimization and demonstrating effective corrective behavior.
arXiv:2308. 07822v2 Announce Type: replace Abstract: The transformation towards renewable energy and feedstock supply in the chemical industry requires new conceptual process design approaches.
arXiv:2605. 31044v2 Announce Type: replace Abstract: Reinforcement learning has shown promising results for optimizing the control of industrial energy systems, yet most existing studies remain limited to the application in simulation environments.
arXiv:2608. 06582v1 Announce Type: new Abstract: Flow-based generative models can efficiently produce candidate structures for crystal structure prediction (CSP), but their pretrained objectives do not directly optimize downstream target recovery.
arXiv:2606. 24947v1 Announce Type: new Abstract: The increasing integration of distributed energy resources (DERs) is crucial for power system decarbonization, yet unlocking DERs' flexibility is challenged by their inherent uncertainties and modelling complexity.
arXiv:2608. 14114v1 Announce Type: new Abstract: As the integration of volatile renewable energy sources increases the strain on modern power grids, the use of Reinforcement Learning (RL) for autonomous topological reconfiguration has emerged as a promising research field to keep strained grids stable and operational.
The paper introduces a data-driven effective model for stochastic chemical reaction networks that bypasses the high computational cost of the Stochastic Simulation Algorithm (SSA). By approximating the finite-time transition kernel of the SSA-induced continuous-time Markov chain with a generative machine learning model, the method operates on a user-defined coarse time step independent of microscopic reaction events. Using a conditional normalizing flow as the stochastic propagator, the trained model recursively generates statistically consistent trajectories, achieving significant computational savings while maintaining accuracy, as demonstrated through numerous numerical examples.