Related papers: {\ae}net-PyTorch: a GPU-supported implementation f…

Shampoo is an online and stochastic optimization algorithm belonging to the AdaGrad family of methods for training neural networks. It constructs a block-diagonal preconditioner where each block consists of a coarse Kronecker product…

Machine learning of atomic-scale properties is revolutionizing molecular modelling, making it possible to evaluate inter-atomic potentials with first-principles accuracy, at a fraction of the costs. The accuracy, speed and reliability of…

Abstract Interatomic potentials constitute the key component of large-scale atomistic simulations of materials. The recently proposed physically-informed neural network (PINN) method combines a high-dimensional regression implemented by an…

Artificial neural network (ANN) potentials enable highly accurate atomistic simulations of complex materials at unprecedented scales. Despite their promise, training ANN potentials to represent intricate potential energy surfaces (PES) with…

While early AutoML frameworks focused on optimizing traditional ML pipelines and their hyperparameters, a recent trend in AutoML is to focus on neural architecture search. In this paper, we introduce Auto-PyTorch, which brings the best of…

Artificial neural networks are the heart of machine learning algorithms and artificial intelligence protocols. Historically, the simplest implementation of an artificial neuron traces back to the classical Rosenblatt's `perceptron', but its…

Recently, it has been shown that spiking neural networks (SNNs) can be trained efficiently, in a supervised manner, using backpropagation through time. Indeed, the most commonly used spiking neuron model, the leaky integrate-and-fire…

Memory is a limiting resource for many deep learning tasks. Beside the neural network weights, one main memory consumer is the computation graph built up by automatic differentiation (AD) for backpropagation. We observe that PyTorch's…

We present PyTorch Geometric Temporal a deep learning framework combining state-of-the-art machine learning algorithms for neural spatiotemporal signal processing. The main goal of the library is to make temporal geometric deep learning…

There has been a considerable interest in constrained training of deep neural networks (DNNs) recently for applications such as fairness and safety. Several toolkits have been proposed for this task, yet there is still no industry standard.…

Developing machine learning-based interatomic potentials from ab-initio electronic structure methods remains a challenging task for computational chemistry and materials science. This work studies the capability of transfer learning, in…

We develop a neuroevolution-potential (NEP) framework for generating neural network based machine-learning potentials. They are trained using an evolutionary strategy for performing large-scale molecular dynamics (MD) simulations. A…

We introduce a new class of machine learning interatomic potentials - fast General Two- and Three-body Potential (GTTP), which is as fast as conventional empirical potentials and require computational time that remains constant with…

Artificial neural network (ANN) potentials enable the efficient large-scale atomistic modeling of complex materials with near first-principles accuracy. For molecular dynamics simulations, accurate energies and interatomic forces are a…

Memristive devices have shown great promise to facilitate the acceleration and improve the power efficiency of Deep Learning (DL) systems. Crossbar architectures constructed using these Resistive Random-Access Memory (RRAM) devices can be…

As the atomistic simulations of materials science move from traditional potentials to machine learning interatomic potential (MLIP), the field is entering the second phase focused on discovering and explaining new material phenomena. While…

Modern atomic physics applications in science and technology pose ever higher demands on the precision of computations of properties of atoms and ions. Especially challenging is the modeling of electronic correlations within the…

Graph neural network universal interatomic potentials (GNN-UIPs) have demonstrated remarkable generalization and transfer capabilities in material discovery and property prediction. These models can accelerate molecular dynamics (MD)…

In the past two decades, machine learning potentials (MLP) have reached a level of maturity that now enables applications to large-scale atomistic simulations of a wide range of systems in chemistry, physics and materials science. Different…

Deep neural networks have become a pervasive tool in science and engineering. However, modern deep neural networks' growing energy requirements now increasingly limit their scaling and broader use. We propose a radical alternative for…