相关论文: GlassNet: a multitask deep neural network for pred…

In recent years, machine learning (ML) methods have become increasingly popular in computational chemistry. After being trained on appropriate ab initio reference data, these methods allow to accurately predict the properties of chemical…

Deep Neural Networks (DNNs) share important similarities with structural glasses. Both have many degrees of freedom, and their dynamics are governed by a high-dimensional, non-convex landscape representing either the loss or energy,…

We present semi-supervised deep learning approaches for traversability estimation from fisheye images. Our method, GONet, and the proposed extensions leverage Generative Adversarial Networks (GANs) to effectively predict whether the area…

Knowledge of thermal properties is essential to design and evaluate thermal systems and processes using nanofluids. This paper presents different analytical models to predict thermal conductivity and viscosity. The efforts have been made to…

Accurately predicting the physical and chemical properties of materials remains one of the most challenging tasks in material design, and one effective strategy is to construct a reliable data set and use it for training a machine learning…

Metallic glasses are a promising class of materials celebrated for their exceptional thermal and mechanical properties. However, accurately predicting and understanding the melting temperature (T_m) and glass transition temperature (T_g)…

Topological constraint theory has become an increasingly popular tool to predict the compositional dependence of glass properties or pinpoint promising compositions with tailored functionalities. This approach reduces complex disordered…

The rise and fall of artificial neural networks is well documented in the scientific literature of both computer science and computational chemistry. Yet almost two decades later, we are now seeing a resurgence of interest in deep learning,…

It has been a long-standing materials science challenge to establish structure-property relations in amorphous solids. Here we introduce a rotation-variant local structure representation that enables different predictions for different…

Machine learning (ML) is increasingly used in structural engineering and design, yet its broader adoption is hampered by the lack of openly accessible datasets of structural systems. We introduce BridgeNet, a publicly available graph-based…

Here we introduce a variation of the trap model of glasses based on softness, a local structural variable identified by machine learning, in supercooled liquids. Softness is a particle-based quantity that reflects the local structural…

Numerical weather prediction has traditionally been based on physical models of the atmosphere. Recently, however, the rise of deep learning has created increased interest in purely data-driven medium-range weather forecasting with first…

Machine Learning models have emerged as a powerful tool for fast and accurate prediction of different crystalline properties. Exiting state-of-the-art models rely on a single modality of crystal data i.e. crystal graph structure, where they…

This work maps deep neural networks to classical Ising spin models, allowing them to be described using statistical thermodynamics. The density of states shows that structures emerge in the weights after they have been trained --…

Accurately identifying gas mixtures and estimating their concentrations are crucial across various industrial applications using gas sensor arrays. However, existing models face challenges in generalizing across heterogeneous datasets,…

We present the first public release of our generic neural network training algorithm, called SkyNet. This efficient and robust machine learning tool is able to train large and deep feed-forward neural networks, including autoencoders, for…

Popular industrial robotic problems such as spray painting and welding require (i) conditioning on free-shape 3D objects and (ii) planning of multiple trajectories to solve the task. Yet, existing solutions make strong assumptions on the…

Glass-forming liquids exhibit slow dynamics below their melting temperatures, maintaining an amorphous structure reminiscent of normal liquids. Distinguishing microscopic structures in the supercooled and high-temperature regimes remains a…

Unraveling the structural factors influencing the dynamics of amorphous solids is crucial. While deep learning aids in navigating these complexities, transparency issues persist. Inspired by the successful application of prototype neural…

In diffraction-based crystal structure analysis, thermal ellipsoids, quantified via Anisotropic Displacement Parameters (ADPs), are critical yet challenging to determine. ADPs capture atomic vibrations, reflecting thermal and structural…