相关论文: Phonon predictions with E(3)-equivariant graph neu…

Pseudo-Hamiltonian neural networks (PHNN) were recently introduced for learning dynamical systems that can be modelled by ordinary differential equations. In this paper, we extend the method to partial differential equations. The resulting…

Hamiltonian matrix prediction is pivotal in computational chemistry, serving as the foundation for determining a wide range of molecular properties. While SE(3) equivariant graph neural networks have achieved remarkable success in this…

Deep generative models are increasingly used for molecular discovery, with most recent approaches relying on equivariant graph neural networks (GNNs) under the assumption that explicit equivariance is essential for generating high-quality…

Resonance Raman scattering, which probes electrons, phonons and their interplay in crystals, is extensively used in two-dimensional materials. Here we investigate Raman modes in MoSe$_2$ at different laser excitation energies from 2.33 eV…

During music listening, cortical activity encodes both acoustic and expectation-related information. Prior work has shown that ANN representations resemble cortical representations and can serve as supervisory signals for EEG recognition.…

We present a computational imaging mode for large scale electron microscopy data, which retrieves a complex wave from noisy/sparse intensity recordings using a deep learning approach and subsequently reconstructs an image of the specimen…

We consider long-wave phonon-polaritons and longitudinal optical phonons in alkali-halide ionic crystals. The model of point charges that are polarized in the self-consistent electromagnetic field in a dielectric environment is used. The…

We observe a series of sharp resonant features in the differential conductance of graphene-hexagonal boron nitride-graphene tunnel transistors over a wide range of bias voltages between $\sim$10 and 200 mV. We attribute them to electron…

We develop compositional learning algorithms for coupled dynamical systems, with a particular focus on electrical networks. While deep learning has proven effective at modeling complex relationships from data, compositional couplings…

We designed a new artificial neural network by modifying the neural ordinary differential equation (NODE) framework to successfully predict the time evolution of the 2D mode profile in both the linear growth and nonlinear saturated stages.…

The refraction properties of phononic crystals are revealed by examining the anti-plane shear waves in doubly periodic elastic composites with unit cells containing rectangular and/or elliptical inclusions. The band-structure, group…

Developing robust constitutive models is a fundamental and longstanding problem for accelerating the simulation of complicated physics. Machine learning provides promising tools to construct constitutive models based on various calibration…

Predictive modeling of the phonon/thermal transport properties of materials is vital to rational design for a diverse spectrum of engineering applications. Classical Molecular Dynamics (MD) simulations serve as a tool to simulate the time…

Crystal Structure Prediction (CSP) remains a fundamental challenge with significant implications for the development of new materials and the advancement of various scientific disciplines. Recent developments have shown that generative…

A current challenge in atomistic machine learning is that of efficiently predicting the response of the electron density under electric fields. We address this challenge with symmetry-adapted kernel functions that are specifically derived…

Computational materials discovery is limited by the high cost of first-principles calculations. Machine learning (ML) potentials that predict energies from crystal structures are promising, but existing methods face computational…

This study presents a deep learning approach to predicting structural and electronic properties of materials using Graph Neural Networks (GNNs). Leveraging data from the Materials Project database, we construct graph representations of…

We model acoustic dynamics in space and time from synthetic sensor data. The tasks are (i) to predict and extrapolate the spatiotemporal dynamics, and (ii) reconstruct the acoustic state from partial observations. To achieve this, we…

We introduce FENNIX (Force-Field-Enhanced Neural Network InteraXions), a hybrid approach between machine-learning and force-fields. We leverage state-of-the-art equivariant neural networks to predict local energy contributions and multiple…

Phonons play a key role in the physical properties of materials, and have long been a topic of study in physics. While the effects of phonons had historically been considered to be a hindrance, modern research has shown that phonons can be…