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We present a SE(3)-equivariant graph neural network (GNN) approach that directly predicting the formation factor and effective permeability from micro-CT images. FFT solvers are established to compute both the formation factor and effective…

We propose and apply simple machine learning approaches for recognition and classification of complex non-collinear magnetic structures in two-dimensional materials. The first approach is based on the implementation of the…

Nowadays, methods and techniques of Machine Learning and Deep Learning are being used in various scientific areas. They help to automatize calculations without losing in quality. In this paper the applying of convolutional neural network…

Machine-learning interatomic potentials (MLIPs) have enabled molecular dynamics at near ab initio accuracy, yet remain limited to energies and forces by construction, leaving electronic observables such as dipole moments and…

Equivariant Graph Neural Networks (EGNNs) have emerged as a promising approach in Multi-Agent Reinforcement Learning (MARL), leveraging symmetry guarantees to greatly improve sample efficiency and generalization. However, real-world…

The effective spin Hamiltonian method is widely adopted to simulate and understand the behavior of magnetism. However, the magnetic interactions of some systems, such as itinerant magnets, are too complex to be described by any explicit…

Coupled spin-lattice dynamics (SLD) underlie a wide range of magnetic phenomena, yet a unified first-principles framework that propagates both degrees of freedom without empirical parameterization has remained elusive. We present a fully ab…

Machine learning potentials have emerged as a powerful tool to extend the time and length scales of first principles-quality simulations. Still, most machine learning potentials cannot distinguish different electronic spin orientations and…

This study presents a novel physics-informed neural network (PINN) framework for modeling poroelasticity in heterogeneous media with material interfaces. The approach introduces a composite neural network (CoNN) where separate neural…

Unrolled neural networks have enabled state-of-the-art reconstruction performance and fast inference times for the accelerated magnetic resonance imaging (MRI) reconstruction task. However, these approaches depend on fully-sampled scans as…

We propose the use of group convolutional neural network architectures (GCNNs) equivariant to the 2D Euclidean group, $E(2)$, for the task of galaxy morphology classification by utilizing symmetries of the data present in galaxy images as…

The power of machine learning algorithms to automatically classify different phases of matter and detect quantum phase transitions without necessity to characterize phases by various quantities like local order parameters or topological…

State-of-the-art deep learning systems often require large amounts of data and computation. For this reason, leveraging known or unknown structure of the data is paramount. Convolutional neural networks (CNNs) are successful examples of…

Applications of machine learning techniques for materials modeling typically involve functions known to be equivariant or invariant to specific symmetries. While graph neural networks (GNNs) have proven successful in such tasks, they…

Spiking Neural Networks are often touted as brain-inspired learning models for the third wave of Artificial Intelligence. Although recent SNNs trained with supervised backpropagation show classification accuracy comparable to deep networks,…

Incorporating inductive biases into ML models is an active area of ML research, especially when ML models are applied to data about the physical world. Equivariant Graph Neural Networks (GNNs) have recently become a popular method for…

We present a graph-based deep learning framework for predicting the magnetic properties of quasi-one-dimensional Ising spin systems. The lattice geometry is encoded as a graph and processed by a graph neural network (GNN) followed by fully…

Variational algorithms require architectures that naturally constrain the optimization space to run efficiently. Geometric quantum machine learning achieves this goal by encoding group structure into parameterized quantum circuits to…

Accurately describing strongly correlated electrons in systems such as transition metal complexes requires strict adherence to spin symmetry, a feature largely absent in modern neural-network-based variational wavefunctions. This deficiency…

Spiking Neural Networks (SNNs) are one of the most promising bio-inspired neural networks models and have drawn increasing attention in recent years. The event-driven communication mechanism of SNNs allows for sparse and theoretically…