We present an algorithm to reconstruct the three-dimensional positions of particles in a dense cloud of particles in a dusty plasma using a convolutional neural network. The approach is found to be very fast and yields a relatively high accuracy. In this paper, we describe and examine the approach regarding the particle number and the reconstruction accuracy using synthetic data and experimental data

The majority of computational catalyst design focuses on the screening of material components and alloy composition to optimize selectivity and activity for a given reaction. However, predicting the metastability of the alloy catalyst surface at realistic operating conditions requires an extensive sampling of possible surface reconstructions and their associated kinetic pathways. We present CatGym

Joint ptycho-tomography is a powerful computational imaging framework to recover the refractive properties of a 3D object while relaxing the requirements for probe overlap that is common in conventional phase retrieval. We use an augmented Lagrangian scheme for formulating the constrained optimization problem and employ an alternating direction method of multipliers (ADMM) for the joint solution. ADMM

We derive symmetric and antisymmetric kernels by symmetrizing and antisymmetrizing conventional kernels and analyze their properties. In particular, we compute the feature space dimensions of the resulting polynomial kernels, prove that the reproducing kernel Hilbert spaces induced by symmetric and antisymmetric Gaussian kernels are dense in the space of symmetric and antisymmetric functions, and propose

We introduce an automated tool for deploying ultra low-latency, low-power deep neural networks with convolutional layers on field-programmable gate arrays (FPGAs). By extending the hls4ml library, we demonstrate an inference latency of 5 s using convolutional architectures, targeting microsecond latency applications like those at the CERN Large Hadron Collider. Considering benchmark models trained

As of this moment, 50 gravitational wave (GW) detections have been announced, thanks to the observational efforts of the LIGO-Virgo collaboration, working with the Advanced LIGO and the Advanced Virgo interferometers. The detection of signals is complicated by the noise-dominated nature of the data. Conventional approaches in GW detection procedures require either precise knowledge of the GW waveform

Since the onset of 2020, the spread of coronavirus disease (COVID-19) has rapidly accelerated worldwide into a state of severe pandemic. COVID-19 has infected more than 29 million people and caused more than 900 thousand deaths at the time of writing. Since it is highly contagious, it causes explosive community transmission. Thus, health care delivery has been disrupted and compromised by the lack

Recent advances in machine-learning interatomic potentials have enabled the efficient modeling of complex atomistic systems with an accuracy that is comparable to that of conventional quantum-mechanics based methods. At the same time, the construction of new machine-learning potentials can seem a daunting task, as it involves data-science techniques that are not yet common in chemistry and materials

Natural evolutionary strategies (NES) are a family of gradient-free black-box optimization algorithms. This study illustrates their use for the optimization of randomly initialized parameterized quantum circuits (PQCs) in the region of vanishing gradients. We show that using the NES gradient estimator the exponential decrease in variance can be alleviated. We implement two specific approaches, the

Compressed sensing can decrease scanning transmission electron microscopy electron dose and scan time with minimal information loss. Traditionally, sparse scans used in compressed sensing sample a static set of probing locations. However, dynamic scans that adapt to specimens are expected to be able to match or surpass the performance of static scans as static scans are a subset of possible dynamic

Graph generation is an extremely important task, as graphs are found throughout different areas of science and engineering. In this work, we focus on the modern equivalent of the Erdos–Rnyi random graph model: the graph variational autoencoder (GVAE) (Simonovsky and Komodakis 2018 Int. Conf. on Artificial Neural Networks pp 412–22). This model assumes edges and nodes are independent in order to generate

Graph neural networks have achieved impressive results in predicting molecular properties, but they do not directly account for local and hidden structures in the graph such as functional groups and molecular geometry. At each propagation step, graph neural networks aggregate only over first order neighbours and can only learn about important information contained in subsequent neighbours as well as

We use a deep neural network (NN) to detect and place region-of-interest (ROI) boxes around ultracold atom clouds in absorption and fluorescence images—with the ability to identify and bound multiple clouds within a single image. The NN also outputs segmentation masks that identify the size, shape and orientation of each cloud from which we extract the clouds’ Gaussian parameters. This allows 2D Gaussian

Using synchrotron light sources, such as the National Synchrotron Light Source II at Brookhaven National Laboratory, scientists in fields as diverse as physics, biology, and materials science, identify the atomic structure, chemical composition, or other important properties of varied specimens. x-ray spectroscopy from light sources is particularly valuable for materials research with vast information

We provide a robust defence to adversarial attacks on discriminative algorithms. Neural networks are naturally vulnerable to small, tailored perturbations in the input data that lead to wrong predictions. On the contrary, generative models attempt to learn the distribution underlying a dataset, making them inherently more robust to small perturbations. We use Boltzmann machines for discrimination purposes

Processing information on three-dimensional (3D) objects requires methods stable to rigid-body transformations, in particular rotations, of the input data. In image processing tasks, convolutional neural networks achieve this property using rotation-equivariant operations. However, contrary to images, graphs generally have irregular topology. This makes it challenging to define a rotation-equivariant

This paper employs a formal connection of machine learning with thermodynamics to characterize the quality of learned representations for transfer learning. We discuss how information-theoretic functionals such as rate, distortion and classification loss of a model lie on a convex, so-called, equilibrium surface. We prescribe dynamical processes to traverse this surface under specific constraints;

Neutron and x-ray reflectometry (NR and XRR) are powerful techniques to investigate the structural, morphological and even magnetic properties of solid and liquid thin films. While neutrons and x-rays behave similarly in many ways and can be described by the same general theory, they fundamentally differ in certain specific aspects. These aspects can be exploited to investigate different properties

Multi-dimensional spectral-imaging is a mainstay of the scanning probe and electron microscopies, micro-Raman, and various forms of chemical imaging. In many cases, individual spectra can be fit to a specific functional form, with the model parameter maps, providing direct insight into material properties. Since spectra are often acquired across a spatial grid of points, spatially adjacent spectra

Active learning (AL) is a branch of machine learning that deals with problems where unlabeled data is abundant yet obtaining labels is expensive. The learning algorithm has the possibility of querying a limited number of samples to obtain the corresponding labels, subsequently used for supervised learning. In this work, we consider the task of choosing the subset of samples to be labeled from a fixed

Despite the tremendous success of deep neural networks in machine learning, the underlying reason for their superior learning capability remains unclear. Here, we present a framework based on statistical physics to study the dynamics of stochastic gradient descent (SGD), which drives learning in neural networks. Using the minibatch gradient ensemble, we construct order parameters to characterize the

Deep learning (DL) is applied to simulate non-adiabatic molecular dynamics of phenanthrene, using the time-dependent density functional based tight binding (TD-DFTB) approach for excited states combined with mixed quantum–classical propagation. Reference calculations rely on Tully’s fewest-switches surface hopping (FSSH) algorithm coupled to TD-DFTB, which provides electronic relaxation dynamics in

Selecting the most relevant features and samples out of a large set of candidates is a task that occurs very often in the context of automated data analysis, where it improves the computational performance and often the transferability of a model. Here we focus on two popular subselection schemes applied to this end: CUR decomposition, derived from a low-rank approximation of the feature matrix, and

Identifying phase transitions is one of the key challenges in quantum many-body physics. Recently, machine learning methods have been shown to be an alternative way of localising phase boundaries from noisy and imperfect data without the knowledge of the order parameter. Here, we apply different unsupervised machine learning techniques, including anomaly detection and influence functions, to experimental

High-resolution diffraction studies of macromolecules incorporate the tensor form of the anisotropic displacement parameter (ADP) of atoms from their mean position. The comparison of these parameters requires a statistical framework that can handle the experimental and modeling errors linked to structure determination. Here, a Bayesian machine learning model is introduced that approximates ADPs with

Many natural optimization problems are NP-hard, which implies that they are probably hard to solve exactly in the worst-case. However, it suffices to get reasonably good solutions for all (or even most) instances in practice. This paper presents a new algorithm for computing approximate solutions in Θ(N) for the maximum exact 3-satisfiability (MAX-E-3-SAT) problem by using supervised learning methodology

Uncertainty quantification by ensemble learning is explored in terms of an application known from the field of computational optical form measurements. The application requires solving a large-scale, nonlinear inverse problem. Ensemble learning is used to extend the scope of a recently developed deep learning approach for this problem in order to provide an uncertainty quantification of the solution

In this paper we investigate how gradient-based algorithms such as gradient descent (GD), (multi-pass) stochastic GD, its persistent variant, and the Langevin algorithm navigate non-convex loss-landscapes and which of them is able to reach the best generalization error at limited sample complexity. We consider the loss landscape of the high-dimensional phase retrieval problem as a prototypical highly

Methods for processing point cloud information have seen a great success in collider physics applications. One recent breakthrough in machine learning is the usage of transformer networks to learn semantic relationships between sequences in language processing. In this work, we apply a modified transformer network called point cloud transformer as a method to incorporate the advantages of the transformer

Research challenges encountered across science, engineering, and economics can frequently be formulated as optimization tasks. In chemistry and materials science, recent growth in laboratory digitization and automation has sparked interest in optimization-guided autonomous discovery and closed-loop experimentation. Experiment planning strategies based on off-the-shelf optimization algorithms can be

Molecular dipole moment in liquid water is an intriguing property, partly due to the fact that there is no unique way to partition the total electron density into individual molecular contributions. The prevailing method to circumvent this problem is to use maximally localized Wannier functions, which perform a unitary transformation of the occupied molecular orbitals by minimizing the spread function

Computer-based de-novo design of functional molecules is one of the most prominent challenges in cheminformatics today. As a result, generative and evolutionary inverse designs from the field of artificial intelligence have emerged at a rapid pace, with aims to optimize molecules for a particular chemical property. These models ‘indirectly’ explore the chemical space; by learning latent spaces, policies

We present an algorithm for supervised learning using tensor networks, employing a step of data pre-processing by coarse-graining through a sequence of wavelet transformations. These transformations are represented as a set of tensor network layers identical to those in a multi-scale entanglement renormalization ansatz tensor network. We perform supervised learning and regression tasks through a model

Crystal structures connected by continuous phase transitions are linked through mathematical relations between crystallographic groups and their subgroups. In the present study, we introduce group-subgroup machine learning (GS-ML) and show that including materials with small unit cells in the training set decreases out-of-sample prediction errors for materials with large unit cells. GS-ML incurs the

This work presents an alternative model-agnostic attribution method to compute feature importance rankings for high dimensional data requiring dimension reduction. We make use of Shapley values within the Shapley additive explanation framework to determine the importance values of each of the feature in the data set. We then demonstrate that it is possible to significantly reduce the computational

As the COVID-19 pandemic continues to ravage the world, it is critical to assess the COVID-19 risk timely on multi-scale. To implement it and evaluate the public health policies, we develop a machine learning assisted framework to predict epidemic dynamics from the reported infection data. It contains a county-level spatio-temporal epidemiological model, which combines spatial cellular automata (CA)

We present the enhanced feature quantum autoencoder, or EF-QAE, a variational quantum algorithm capable of compressing quantum states of different models with higher fidelity. The key idea of the algorithm is to define a parameterized quantum circuit that depends upon adjustable parameters and a feature vector that characterizes such a model. We assess the validity of the method in simulations by compressing

The prediction of chemical properties using machine learning techniques calls for a set of appropriate descriptors that accurately describe atomic and, on a larger scale, molecular environments. A mapping of conformational information on a space spanned by atom-centred symmetry functions (SF) has become a standard technique for energy and force predictions using high-dimensional neural network potentials

The LIGO and Virgo gravitational-wave observatories have detected many exciting events over the past 5 years. To infer the system parameters, iterative sampling algorithms such as MCMC are typically used with Bayes’ theorem to obtain posterior samples—by repeatedly generating waveforms and comparing to measured strain data. However, as the rate of detections grows with detector sensitivity, this poses

Electron-neutral scattering cross sections are fundamental quantities in simulations of low temperature plasmas used for many technological applications today. From these microscopic cross sections, several macro-scale quantities (called ‘swarm’ parameters) can be calculated. However, measurements as well as theoretical calculations of cross sections are challenging. Since the 1960s, researchers have

Reinforcement learning was carried out in a simulated environment to learn continuous velocity control over multiple motor axes. This was then applied to a real-world optical tweezers experiment with the objective of moving a laser-trapped microsphere to a target location whilst avoiding collisions with other free-moving microspheres. The concept of training a neural network in a virtual environment

Data-driven transformations that reformulate nonlinear systems in a linear framework have the potential to enable the prediction, estimation, and control of strongly nonlinear dynamics using linear systems theory. The Koopman operator has emerged as a principled linear embedding of nonlinear dynamics, and its eigenfunctions establish intrinsic coordinates along which the dynamics behave linearly. Previous

Machine learning methods usually depend on internal parameters—so called hyperparameters—that need to be optimized for best performance. Such optimization poses a burden on machine learning practitioners, requiring expert knowledge, intuition or computationally demanding brute-force parameter searches. We here assess three different hyperparameter selection methods: grid search, random search and an

Most data in cold-atom experiments comes from images, the analysis of which is limited by our preconceptions of the patterns that could be present in the data. We focus on the well-defined case of detecting dark solitons—appearing as local density depletions in a Bose–Einstein condensate (BEC)—using a methodology that is extensible to the general task of pattern recognition in images of cold atoms

Quantum vortices naturally emerge in rotating Bose–Einstein condensates (BECs) and, similarly to their classical counterparts, allow the study of a range of interesting out-of-equilibrium phenomena, such as turbulence and chaos. However, the study of such phenomena requires the determination of the precise location of each vortex within a BEC, which becomes challenging when either only the density

Instrumental and environmental transient noise bursts in gravitational-wave (GW) detectors, or glitches, may impair astrophysical observations by adversely affecting the sky localization and the parameter estimation of GW signals. Denoising of detector data is especially relevant during low-latency operations because electromagnetic follow-up of candidate detections requires accurate, rapid sky localization

Nonlinear frequency response analysis is a widely used method for determining system dynamics in the presence of nonlinearities. In dusty plasmas, the plasma–grain interaction (e.g. grain charging fluctuations) can be characterized by a single-particle non-linear response analysis, while grain–grain non-linear interactions can be determined by a multi-particle non-linear response analysis. Here a machine

In this study, we employed a newly developed method to predict macromolecular properties using a swarm artificial neural network (ANN) method as a machine learning approach. In this method, the molecular structures are represented by the feature description vectors used as training input data for a neural network. This study aims to develop an efficient approach for training an ANN using either experimental

We define a neural network as a septuple consisting of (1) a state vector, (2) an input projection, (3) an output projection, (4) a weight matrix, (5) a bias vector, (6) an activation map and (7) a loss function. We argue that the loss function can be imposed either on the boundary (i.e. input and/or output neurons) or in the bulk (i.e. hidden neurons) for both supervised and unsupervised systems.

Allostery is considered important in regulating protein’s activity. Drug development depends on the understanding of allosteric mechanisms, especially the identification of allosteric sites, which is a prerequisite in drug discovery and design. Many computational methods have been developed for allosteric site prediction using pocket features and protein dynamics. Here, we present an ensemble learning

Two-qubit systems typically employ 36 projective measurements for high-fidelity tomographic estimation. The overcomplete nature of the 36 measurements suggests possible robustness of the estimation procedure to missing measurements. In this paper, we explore the resilience of machine-learning-based quantum state estimation techniques to missing measurements by creating a pipeline of stacked machine

Current beam orientation optimization algorithms for radiotherapy, such as column generation (CG), are typically heuristic or greedy in nature because of the size of the combinatorial problem, which leads to suboptimal solutions. We propose a reinforcement learning strategy using a Monte Carlo Tree Search (MCTS) that can find a better beam orientation set in less time than CG. We utilize a reinforcement

The neural ordinary differential equation (neural ODE) is a novel machine learning architecture whose weights are smooth functions of the continuous depth. We apply the neural ODE to holographic QCD by regarding the weight functions as a bulk metric, and train the machine with lattice QCD data of chiral condensate at finite temperature. The machine finds consistent bulk geometry at various values of

The requirement for accelerated and quantitatively accurate screening of nuclear magnetic resonance spectra across the small molecules chemical compound space is two-fold: (1) a robust ‘local’ machine learning (ML) strategy capturing the effect of the neighborhood on an atom’s ‘near-sighted’ property—chemical shielding; (2) an accurate reference dataset generated with a state-of-the-art first-principles

Machine learning has been proven to have the potential to bridge the gap between the accuracy of ab initio methods and the efficiency of empirical force fields. Neural networks are one of the most frequently used approaches to construct high-dimensional potential energy surfaces. Unfortunately, they lack an inherent uncertainty estimation which is necessary for efficient and automated sampling through

Completing a data tensor with structured missing components is a challenging task where the missing components are not distributed randomly but they admit some regular patterns, e.g. missing columns and rows or missing blocks/patches. Many of the existing tensor completion algorithms are not able to handle such scenarios. In this paper, we propose a novel and efficient approach for matrix/tensor completion

Containment of epidemic outbreaks entails great societal and economic costs. Cost-effective containment strategies rely on efficiently identifying infected individuals, making the best possible use of the available testing resources. Therefore, quickly identifying the optimal testing strategy is of critical importance. Here, we demonstrate that machine learning can be used to identify which individuals

Artificial intelligence is driving one of the most important revolutions in organic chemistry. Multiple platforms, including tools for reaction prediction and synthesis planning based on machine learning, have successfully become part of the organic chemists’ daily laboratory, assisting in domain-specific synthetic problems. Unlike reaction prediction and retrosynthetic models, the prediction of reaction

We describe the current and future plans for using artificial intelligence and machine learning (AI/ML) methods at the National Synchrotron Light Source II (NSLS-II), a scientific user facility at the Brookhaven National Laboratory. We discuss the opportunity for using the AI/ML tools and techniques developed in the data and computational science areas to greatly improve the scientific output of large

We propose a theoretical understanding of neural networks in terms of Wilsonian effective field theory. The correspondence relies on the fact that many asymptotic neural networks are drawn from Gaussian processes (GPs), the analog of non-interacting field theories. Moving away from the asymptotic limit yields a non-Gaussian process (NGP) and corresponds to turning on particle interactions, allowing