Related papers: Automatic selection of active spaces for strongly …

Model-based reinforcement learning is an effective approach for controlling an unknown system. It is based on a longstanding pipeline familiar to the control community in which one performs experiments on the environment to collect a…

Despite the complexity of quantum systems in the real world, models with just a few effective many-body states often suffice to describe their quantum dynamics, provided decoherence is accounted for. We show that a machine learning…

Data-driven, machine learning (ML) models of atomistic interactions are often based on flexible and non-physical functions that can relate nuanced aspects of atomic arrangements into predictions of energies and forces. As a result, these…

Exact numerical simulations of dynamics of open quantum systems often require immense computational resources. We demonstrate that a deep artificial neural network comprised of convolutional layers is a powerful tool for predicting…

Machine learning has emerged as a promising paradigm for enabling connected, automated vehicles to autonomously cruise the streets and react to unexpected situations. A key challenge, however, is to collect and select real-time and reliable…

While machine learning (ML) models have been able to achieve unprecedented accuracies across various prediction tasks in quantum chemistry, it is now apparent that accuracy on a test set alone is not a guarantee for robust chemical modeling…

We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…

Neural Network Potentials (NNPs) have attracted significant attention as a method for accelerating density functional theory (DFT) calculations. However, conventional NNP models typically do not incorporate spin degrees of freedom, limiting…

Generating labeled training datasets has become a major bottleneck in Machine Learning (ML) pipelines. Active ML aims to address this issue by designing learning algorithms that automatically and adaptively select the most informative…

Deep neural state-space models (SSMs) provide a powerful tool for modeling dynamical systems solely using operational data. Typically, neural SSMs are trained using data collected from the actual system under consideration, despite the…

In recent years the machine learning techniques have shown a great potential in various problems from a multitude of disciplines, including materials design and drug discovery. The high computational speed on the one hand and the accuracy…

Learning models for dynamical systems in continuous time is significant for understanding complex phenomena and making accurate predictions. This study presents a novel approach utilizing differential neural networks (DNNs) to model…

We introduce a model that learns active learning algorithms via metalearning. For a distribution of related tasks, our model jointly learns: a data representation, an item selection heuristic, and a method for constructing prediction…

Theoretical predictions of NMR chemical shifts from first-principles can greatly facilitate experimental interpretation and structure identification. However, accurate prediction of chemical shifts using the best coupled cluster methods can…

Autonomous driving technology is progressing rapidly, largely due to complex End To End systems based on deep neural networks. While these systems are effective, their complexity can make it difficult to understand their behavior, raising…

Recent application of neural networks (NNs) to modeling interatomic interactions has shown the learning machines' encouragingly accurate performance for select elemental and multicomponent systems. In this study, we explore the possibility…

We investigate active learning in the context of deep neural network models for change detection and map updating. Active learning is a natural choice for a number of remote sensing tasks, including the detection of local surface changes:…

Artificial intelligence is transforming molecular and materials science, but its growing computational and data demands raise critical sustainability challenges. In this Perspective, we examine resource considerations across the AI-driven…

Active learning (AL) plays a critical role in materials science, enabling applications such as the construction of machine-learning interatomic potentials for atomistic simulations and the operation of self-driving laboratories. Despite its…

The demands on visual recognition systems do not end with the complexity offered by current large-scale image datasets, such as ImageNet. In consequence, we need curious and continuously learning algorithms that actively acquire knowledge…