Related papers: Sensitivity and Dimensionality of Atomic Environme…

Large-scale atomistic simulations rely on interatomic potentials providing an efficient representation of atomic energies and forces. Modern machine-learning (ML) potentials provide the most precise representation compared to electronic…

As ultracold atom experiments become highly controlled and scalable quantum simulators, they require sophisticated control over high-dimensional parameter spaces and generate increasingly complex measurement data that need to be analyzed…

Simulating interactions between non-spherical colloidal particles is computationally challenging due to the complex dependency of forces and energies on their geometry. We introduce and evaluate both descriptor-based and end-to-end models…

Progress in functional materials discovery has been accelerated by advances in high throughput materials synthesis and by the development of high-throughput computation. However, a complementary robust and high throughput structural…

Interpretable machine learning techniques are becoming essential tools for extracting physical insights from complex quantum data. We build on recent advances in variational autoencoders to demonstrate that such models can learn physically…

Scientists use imaging to identify objects of interest and infer properties of these objects. The locations of these objects are often measured with error, which when ignored leads to biased parameter estimates and inflated variance.…

Application of artificial intelligence (AI) has been ubiquitous in the growth of research in the areas of basic sciences. Frequent use of machine learning (ML) and deep learning (DL) based methodologies by researchers has resulted in…

Neural network (NN) interatomic potentials provide fast prediction of potential energy surfaces, closely matching the accuracy of the electronic structure methods used to produce the training data. However, NN predictions are only reliable…

Machine learning potentials have become an important tool for atomistic simulations in many fields, from chemistry via molecular biology to materials science. Most of the established methods, however, rely on local properties and are thus…

We show that, contrary to popular assumptions, predictions from machine learning potentials built upon high-dimensional atom-density representations almost exclusively occur in regions of the representation space which lie outside the…

Robots that interact with humans in a physical space or application need to think about the person's posture, which typically comes from visual sensors like cameras and infra-red. Artificial intelligence and machine learning algorithms use…

Atomic level qubits in silicon are attractive candidates for large-scale quantum computing, however, their quantum properties and controllability are sensitive to details such as the number of donor atoms comprising a qubit and their…

Molecular dynamics simulations demand an unprecedented combination of accuracy and scalability to tackle grand challenges in catalysis and materials design. To bridge this gap, we present AlphaNet, a local-frame-based equivariant model that…

In recent years, many types of machine learning potentials (MLPs) have been introduced, which are able to represent high-dimensional potential-energy surfaces (PES) with close to first-principles accuracy. Most current MLPs rely on atomic…

Predictive geometric models deliver excellent results for many Machine Learning use cases. Despite their undoubted performance, neural predictive algorithms can show unexpected degrees of instability and variance, particularly when applied…

Atom probe tomography is often introduced as providing "atomic-scale" mapping of the composition of materials and as such is often exploited to analyse atomic neighbourhoods within a material. Yet quantifying the actual spatial performance…

Speech representation and modelling in high-dimensional spaces of acoustic waveforms, or a linear transformation thereof, is investigated with the aim of improving the robustness of automatic speech recognition to additive noise. The…

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…

Active subspace analysis is a useful computational tool to identify and exploit the most important linear combinations in the space of a model's input parameters. These directions depend inherently on a quantity of interest, which can be…

Deep learning has demonstrated superb efficacy in processing imaging data, yet its suitability in solving challenging inverse problems in scientific imaging has not been fully explored. Of immense interest is the determination of local…