相关论文: Learning intermolecular forces at liquid-vapor int…

The microstructure of the Ti-Al binary system is an area of great interest as it affects material properties and plasticity. Phase transformations induce microstructural changes; therefore, accurately modeling the phase transformations of…

A previously published neural network potential for the description of protonated water clusters up to the protonated water tetramer, H$^+$(H$_2$O)$_4$, at essentially converged coupled cluster accuracy (J. Chem. Theory Comput. 16, 88…

In recent years, nonlinear dynamic system identification using artificial neural networks has garnered attention due to its broad potential applications across science and engineering. However, purely data-driven approaches often struggle…

Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…

We investigate the expressive power of deep residual neural networks idealized as continuous dynamical systems through control theory. Specifically, we consider two properties that arise from supervised learning, namely universal…

We investigate the supervised machine learning of few interacting bosons in optical speckle disorder via artificial neural networks. The learning curve shows an approximately universal power-law scaling for different particle numbers and…

Aided by a neural network representation of the density functional theory (DFT) potential energy landscape of water in the RPBE approximation corrected for dispersion, we calculate several structural and thermodynamic properties of its…

Continual learning has become a trending topic in machine learning. Recent studies have discovered an interesting phenomenon called loss of plasticity, referring to neural networks gradually losing the ability to learn new tasks. However,…

Neural Networks (NNs) are effective models for refining the accuracy of molecular dynamics, opening up new fields of application. Typically trained bottom-up, atomistic NN potential models can reach first-principle accuracy, while…

Large-scale atomistic simulations rely on interatomic potentials providing an efficient representation of atomic energies and forces. Modern machine-learning (ML) potentials provide the most precise representation compared to electronic…

Learning physically structured representations of dynamical systems that include contact between different objects is an important problem for learning-based approaches in robotics. Black-box neural networks can learn to approximately…

In this project we trained a neural network to perform specific interactions between a robot and objects in the environment, through imitation learning. In particular, we tackle the task of moving the robot to a fixed pose with respect to a…

The properties of constrained fluids have increasingly gained relevance for applications ranging from materials to biology. In this work, we propose a multiscale model using twin neural networks to investigate the properties of a fluid…

Traditional force-fields cannot model chemical reactivity, and suffer from low generality without re-fitting. Neural network potentials promise to address these problems, offering energies and forces with near ab-initio accuracy at low…

This work presents a novel methodology for analysis and control of nonlinear fluid systems using neural networks. The approach is demonstrated on four different study cases being the Lorenz system, a modified version of the…

Neural networks for computer vision extract uninterpretable features despite achieving high accuracy on benchmarks. In contrast, humans can explain their predictions using succinct and intuitive descriptions. To incorporate explainability…

Convolutional networks are ubiquitous in deep learning. They are particularly useful for images, as they reduce the number of parameters, reduce training time, and increase accuracy. However, as a model of the brain they are seriously…

Relevant to broad applied fields and natural processes, interfacial ionic hydrates has been widely studied by ultrahigh-resolution atomic force microscopy (AFM). However, the complex relationship between AFM signal and the investigated…

Analog machine learning hardware platforms promise to be faster and more energy-efficient than their digital counterparts. Wave physics, as found in acoustics and optics, is a natural candidate for building analog processors for…

Amorphous and amorphous porous palladium are key materials for catalysis, hydrogen storage, and functional applications, but their complex structures present computational challenges. This study employs a deep neural network trained on…