相关论文: Thermodynamically consistent machine learning mode…

The enthalpy of mixing in the liquid phase is an important property for predicting phase formation in alloys. It can be estimated in a large compositional space from pair wise interactions between elements, for which machine learning has…

Energy-based models (EBMs) have experienced a resurgence within machine learning in recent years, including as a promising alternative for probabilistic regression. However, energy-based regression requires a proposal distribution to be…

Thermal machines perform useful tasks--such as producing work, cooling, or heating--by exchanging energy, and possibly additional conserved quantities such as particles, with reservoirs. Here we consider thermal machines that perform more…

Prediction of material properties from first principles is often a computationally expensive task. Recently, artificial neural networks and other machine learning approaches have been successfully employed to obtain accurate models at a low…

The mechanical behavior of inelastic materials with microstructure is very complex and hard to grasp with heuristic, empirical constitutive models. For this purpose, multiscale, homogenization approaches are often used for performing…

We consider the prediction of a basic thermodynamic property---hydration free energies---across a large subset of the chemical space of small organic molecules. Our in silico study is based on computer simulations at the atomistic level…

Fluid dynamics plays a crucial role in various multiphysics applications, including energy systems, electronics cooling, and biomedical engineering. Developing models for complex coupled systems can be challenging and time-consuming. In…

In this paper, we propose conjugate energy-based models (CEBMs), a new class of energy-based models that define a joint density over data and latent variables. The joint density of a CEBM decomposes into an intractable distribution over…

Resorbable magnesium (Mg) alloys are promising candidates for temporary medical devices due to their biodegradability and favorable mechanical properties. To accelerate the design of diluted Mg alloys for implants, we developed a…

Data-driven methods have changed the way we understand and model materials. However, while providing unmatched flexibility, these methods have limitations such as reduced capacity to extrapolate, overfitting, and violation of physics…

Protein solubility plays a critical role in improving production yield of recombinant proteins in biocatalyst and pharmaceutical field. To some extent, protein solubility can represent the function and activity of biocatalysts which are…

Joint models are a common and important tool in the intersection of machine learning and the physical sciences, particularly in contexts where real-world measurements are scarce. Recent developments in rainfall-runoff modeling, one of the…

Building energy modeling plays a vital role in optimizing the operation of building energy systems by providing accurate predictions of the building's real-world conditions. In this context, various techniques have been explored, ranging…

Generative models of complex systems often require post-hoc parameter adjustments to produce useful outputs. For example, energy-based models for protein design are sampled at an artificially low ''temperature'' to generate novel,…

Physical motion models offer interpretable predictions for the motion of vehicles. However, some model parameters, such as those related to aero- and hydrodynamics, are expensive to measure and are often only roughly approximated reducing…

The computational study of conformational transitions in RNA and proteins with atomistic molecular dynamics often requires suitable enhanced sampling techniques. We here introduce a novel method where concurrent metadynamics are integrated…

Maintaining instantaneous balance between electricity supply and demand is critical for reliability and grid instability. System operators achieve this through solving the task of Unit Commitment (UC),ca high dimensional large-scale…

Hypergraphs are a generalized data structure of graphs to model higher-order correlations among entities, which have been successfully adopted into various research domains. Meanwhile, HyperGraph Neural Network (HGNN) is currently the…

The preparation of Gibbs thermal states is an important task in quantum computation with applications in quantum simulation, quantum optimization, and quantum machine learning. However, many algorithms for preparing Gibbs states rely on…

Modelling the complex physics of the Interstellar Medium (ISM) in the context of large-scale numerical simulations is a challenging task. A number of methods have been proposed to embed a description of the ISM into different codes. We…