相关论文: Thermodynamically consistent machine learning mode…

The on-wing engine performance is difficult to track for thermodynamic models because of its inaccurate component maps, and also difficult for data driven methods for their over-fitting to measurement errors. So, we propose a thermodynamic…

Hamiltonian neural networks (HNNs) are state-of-the-art models that regress the vector field of a dynamical system under the learning bias of Hamilton's equations. A recent observation is that embedding a bias regarding the additive…

The transport of excess protons and hydroxide ions in water underlies numerous important chemical and biological processes. Accurately simulating the associated transport mechanisms ideally requires utilizing ab initio molecular dynamics…

RNA function crucially depends on its structure. Thermodynamic models currently used for secondary structure prediction rely on computing the partition function of folding ensembles, and can thus estimate minimum free-energy structures and…

In this study, we present a sophisticated hybrid machine-learning framework that significantly improves the accuracy of predicting hydrogen storage capacities in metal hydrides. This is a critical challenge due to the scarcity of…

Energy-based models (EBMs) are a simple yet powerful framework for generative modeling. They are based on a trainable energy function which defines an associated Gibbs measure, and they can be trained and sampled from via well-established…

Liquid metals play a central role in new generation liquid metal cooled nuclear reactors, for which numerical investigations require the use of appropriate thermal turbulence models for low Prandtl number fluids. Given the limitations of…

Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…

Machine learning (ML) approaches have shown promising results for predicting molecular properties relevant for chemical process design. However, they are often limited by scarce experimental property data and lack thermodynamic consistency.…

Predicting the local dynamics of supercooled liquids based purely on local structure is a key challenge in our quest for understanding glassy materials. Recent years have seen an explosion of methods for making such a prediction, often via…

The accurate prediction of the two-phase heat transfer coefficient (HTC) as a function of working fluids, channel geometries and process conditions is key to the optimal design and operation of compact heat exchangers. Advances in…

Building energy modeling is a key tool for optimizing the performance of building energy systems. Historically, a wide spectrum of methods has been explored -- ranging from conventional physics-based models to purely data-driven techniques.…

Estimating the free energy, as well as other thermodynamic observables, is a key task in lattice field theories. Recently, it has been pointed out that deep generative models can be used in this context [1]. Crucially, these models allow…

A sizable part of the fleet of heavy-duty machinery in the construction equipment industry uses the conventional valve-controlled load-sensing hydraulics. Rigorous climate actions towards reducing CO$_{2}$ emissions has sparked the…

Based on deep neural networks (DNNs), deep learning has been successfully applied to many problems, but its mechanism is still not well understood -- especially the reason why over-parametrized DNNs can generalize. A recent statistical…

A number of successful theoretical models of hardness have been developed recently. A thermodynamic model of hardness, which supposes the intrinsic character of correlation between hardness and thermodynamic properties of solids, allows one…

We develop a transferable machine learning model which predicts structural relaxation from amorphous supercooled liquid structures. The trained networks are able to predict dynamic heterogeneity across a broad range of temperatures and time…

The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…

The growing need for structural materials with strength, mechanical stability, and durability in extreme environments is driving the development of high entropy alloys. These are materials with near equiatomic mixing of five or more…

Machine learning models have recently emerged to predict whether hypothetical solid-state materials can be synthesized. These models aim to circumvent direct first-principles modeling of solid-state phase transformations, instead learning…