相关论文: Physics Informed Machine Learning for Chemistry Ta…

Neural networks (NN) are implemented as sub-grid flame models in a large-eddy simulation of a single-injector liquid-propellant rocket engine with the aim to replace a look-up table approach. The NN training process presents an…

Quantum graphical models (QGMs) extend the classical framework for reasoning about uncertainty by incorporating the quantum mechanical view of probability. Prior work on QGMs has focused on hidden quantum Markov models (HQMMs), which can be…

Modelling the sudden depressurisation of superheated liquids through nozzles is a challenge because the pressure drop causes rapid flash boiling of the liquid. The resulting jet usually demonstrates a wide range of structures, including…

We propose a physics-aware machine learning method to time-accurately predict extreme events in a turbulent flow. The method combines two radically different approaches: empirical modelling based on reservoir computing, which learns the…

When modelling turbulent flows, it is often the case that information on the forcing terms or the boundary conditions is either not available or overly complicated and expensive to implement. Instead, some flow features, such as the mean…

An adpative integration technique for time advancement of particle motion in the context of coupled computational fluid dynamics (CFD) - discrete element method (DEM) simulations is presented in this work. CFD-DEM models provide an accurate…

Molecular graph neural networks (GNNs) often focus exclusively on XYZ-based geometric representations and thus overlook valuable chemical context available in public databases like PubChem. This work introduces a multimodal framework that…

Computational fluid dynamics (CFD) simulations of complex fluid flows in energy systems are prohibitively expensive due to strong nonlinearities and multiscale-multiphysics interactions. In this work, we present a transformer-based modeling…

Fuels with high-knock resistance enable modern spark-ignition engines to achieve high efficiency and thus low CO2 emissions. Identification of molecules with desired autoignition properties indicated by a high research octane number and a…

Deep learning method has attracted tremendous attention to handle fluid dynamics in recent years. However, the deep learning method requires much data to guarantee the generalization ability and the data of fluid dynamics are deficient.…

We propose a physics-constrained machine learning method-based on reservoir computing- to time-accurately predict extreme events and long-term velocity statistics in a model of turbulent shear flow. The method leverages the strengths of two…

The task of deducing three-dimensional molecular configurations from their two-dimensional graph representations holds paramount importance in the fields of computational chemistry and pharmaceutical development. The rapid advancement of…

High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…

The rapid evolution of large language models (LLMs) is transforming artificial intelligence into autonomous research partners, yet a critical gap persists in complex scientific domains such as combustion modeling. Here, practical AI…

Numerical simulators are essential tools in the study of natural fluid-systems, but their performance often limits application in practice. Recent machine-learning approaches have demonstrated their ability to accelerate spatio-temporal…

Understanding the dynamics of phase boundaries in fluids requires quantitative knowledge about the microscale processes at the interface. We consider the sharp-interface motion of compressible two-component flow, and propose a heterogeneous…

We introduce generative models for accelerating simulations of complex systems through learning and evolving their effective dynamics. In the proposed Generative Learning of Effective Dynamics (G-LED), instances of high dimensional data are…

Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical…

Turbulent reacting flows occur in a variety of engineering applications such as chemical reactors and power generating equipment (gas turbines and internal combustion engines). Turbulent reacting flows are characterized by two main…

The unprecedented amount of data generated from experiments, field observations, and large-scale numerical simulations at a wide range of spatio-temporal scales have enabled the rapid advancement of data-driven and especially deep learning…