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The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge.…

This paper presents a novel approach for accelerating n-body simulations by integrating a physics-informed graph neural networks (GNN) with traditional numerical methods. Our method implements a leapfrog-based simulation engine to generate…

Recently deep learning and machine learning approaches have been widely employed for various applications in acoustics. Nonetheless, in the area of sound field processing and reconstruction classic methods based on the solutions of wave…

Multivariate time series is prevalent in many scientific and industrial domains. Modeling multivariate signals is challenging due to their long-range temporal dependencies and intricate interactions--both direct and indirect. To confront…

We present the Neural Physics Engine (NPE), a framework for learning simulators of intuitive physics that naturally generalize across variable object count and different scene configurations. We propose a factorization of a physical scene…

Mesh-based simulations are central to modeling complex physical systems in many disciplines across science and engineering. Mesh representations support powerful numerical integration methods and their resolution can be adapted to strike…

The growing complexity of the power grid, driven by increasing share of distributed energy resources and by massive deployment of intelligent internet-connected devices, requires new modelling tools for planning and operation. Physics-based…

Active learning optimizes the exploration of large parameter spaces by strategically selecting which experiments or simulations to conduct, thus reducing resource consumption and potentially accelerating scientific discovery. A key…

Several applications of Internet of Things (IoT) technology involve capturing data from multiple sensors resulting in multi-sensor time series. Existing neural networks based approaches for such multi-sensor or multivariate time series…

Due to the extensive availability of operation data, data-driven methods show strong capabilities in predicting building energy loads. Buildings with similar features often share energy patterns, reflected by spatial dependencies in their…

Graphs are the most ubiquitous form of structured data representation used in machine learning. They model, however, only pairwise relations between nodes and are not designed for encoding the higher-order relations found in many real-world…

Bridging physics and deep learning is a topical challenge. While deep learning frameworks open avenues in physical science, the design of physically-consistent deep neural network architectures is an open issue. In the spirit of…

Learning-based methods have become increasingly popular for solving vehicle routing problems due to their near-optimal performance and fast inference speed. Among them, the combination of deep reinforcement learning and graph representation…

With the advent of end-to-end deep learning approaches in machine translation, interest in word alignments initially decreased; however, they have again become a focus of research more recently. Alignments are useful for typological…

Data-driven machine learning models often require extensive datasets, which can be costly or inaccessible, and their predictions may fail to comply with established physical laws. Current approaches for incorporating physical priors…

Modelling long-range dependencies is critical for scene understanding tasks in computer vision. Although CNNs have excelled in many vision tasks, they are still limited in capturing long-range structured relationships as they typically…

Physics-Informed Neural Network (PINN) is a novel multi-task learning framework useful for solving physical problems modeled using differential equations (DEs) by integrating the knowledge of physics and known constraints into the…

The simulation of complex physical systems using a discretized mesh is a cornerstone of applied mechanics, but traditional numerical solvers are often computationally prohibitive for many-query tasks. While Graph Neural Networks (GNNs) have…

Many physical systems can be best understood as sets of discrete data with associated relationships. Where previously these sets of data have been formulated as series or image data to match the available machine learning architectures,…

Accurate multivariate time series forecasting hinges on inter-series correlations, which often evolve in complex ways across different temporal scales. Existing methods are limited in modeling these multi-scale dependencies and struggle to…