相关论文: Four-Dimensional-Spacetime Atomistic Artificial In…

Ionic models, described by systems of stiff ordinary differential equations, are fundamental tools for simulating the complex dynamics of excitable cells in both Computational Neuroscience and Cardiology. Approximating these models using…

Spatio-temporal dynamics of physical processes are generally modeled using partial differential equations (PDEs). Though the core dynamics follows some principles of physics, real-world physical processes are often driven by unknown…

Recently, machine learning (ML) has been used to address the computational cost that has been limiting ab initio molecular dynamics (AIMD). Here, we present GNNFF, a graph neural network framework to directly predict atomic forces from…

Molecular dynamics (MD) provides insights into atomic-scale processes by integrating over time the equations that describe the motion of atoms under the action of interatomic forces. Machine learning models have substantially accelerated MD…

The presented work demonstrates the training of recurrent neural networks (RNNs) from distributions of atom coordinates in solid state structures that were obtained using ab initio molecular dynamics (AIMD) simulations. AIMD simulations on…

This paper presents an effective approach for learning novel 4D embodied world models, which predict the dynamic evolution of 3D scenes over time in response to an embodied agent's actions, providing both spatial and temporal consistency.…

Accurately calculating energies and atomic forces with linear-scaling methods is a crucial approach to accelerating and improving molecular dynamics simulations. In this paper, we introduce HamGNN-DM, a machine learning model designed to…

Deep artificial neural networks are powerful tools with many possible applications in nanophotonics. Here, we demonstrate how a deep neural network can be used as a fast, general purpose predictor of the full near-field and far-field…

This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…

Agent-based modeling and simulation allow us to study social phenomena in hypothetical scenarios. If we stretch our imagination, one of the interesting scenarios would be our interstellar future. To model an interstellar society, we need to…

Determining the stability of molecules and condensed phases is the cornerstone of atomistic modelling, underpinning our understanding of chemical and materials properties and transformations. Here we show that a machine learning model,…

Highly energetic electron-hole pairs (hot carriers) formed from plasmon decay in metallic nanostructures promise sustainable pathways for energy-harvesting devices. However, efficient collection before thermalization remains an obstacle for…

Accurate prediction of energy and forces for 3D molecular systems is one of fundamental challenges at the core of AI for Science applications. Many powerful and data-efficient neural networks predict molecular energies and forces from…

The ability to understand and engineer molecular structures relies on having accurate descriptions of the energy as a function of atomic coordinates. Here we outline a new paradigm for deriving energy functions of hyperdimensional molecular…

Molecular Dynamics (MD) simulations are essential for understanding the atomic-level behavior of molecular systems, giving insights into their transitions and interactions. However, classical MD techniques are limited by the trade-off…

Artificial intelligence has not yet revolutionized the design of materials and molecules. In this perspective, we identify four barriers preventing the integration of atomistic deep learning, molecular science, and high-performance…

We introduce Neural Dynamical Systems (NDS), a method of learning dynamical models in various gray-box settings which incorporates prior knowledge in the form of systems of ordinary differential equations. NDS uses neural networks to…

Spatial intelligence is important in Architecture, Construction, Science, Technology, Engineering, and Mathematics (STEM), and Medicine. Understanding three-dimensional (3D) spatial rotations can involve verbal descriptions and visual or…

Deep learning is a potential approach to automatically develop kinetic models from experimental data. We propose a deep neural network model of KiNet to represent chemical kinetics. KiNet takes the current composition states and predicts…

We propose Geometric Neural Parametric Models (GNPM), a learned parametric model that takes into account the local structure of data to learn disentangled shape and pose latent spaces of 4D dynamics, using a geometric-aware architecture on…