In many fields of science, high-dimensional integration is required. Numerical methods have been developed to evaluate these complex integrals. We introduce the code i-flow , a Python package that performs high-dimensional numerical integration utilizing normalizing flows. Normalizing flows are machine-learned, bijective mappings between two distributions. i-flow can also be used to sample random points

A tight and consistent link between resolutions is crucial to further expand the impact of multiscale modeling for complex materials. We herein tackle the generation of condensed molecular structures as a refinement—backmapping—of a coarse-grained (CG) structure. Traditional schemes start from a rough coarse-to-fine mapping and perform further energy minimization and molecular dynamics simulations

Data analyses based on linear methods constitute the simplest, most robust, and transparent approaches to the automatic processing of large amounts of data for building supervised or unsupervised machine learning models. Principal covariates regression (PCovR) is an underappreciated method that interpolates between principal component analysis and linear regression and can be used conveniently to reveal

A tensor provides a concise way to codify the interdependence of complex data. Treating a tensor as a d-way array, each entry records the interaction between the different indices. Clustering provides a way to parse the complexity of the data into more readily understandable information. Clustering methods are heavily dependent on the algorithm of choice, as well as the chosen hyperparameters of the

The development of quantum-classical hybrid (QCH) algorithms is critical to achieve state-of-the-art computational models. A QCH variational autoencoder (QVAE) was introduced in reference [1] by some of the authors of this paper. QVAE consists of a classical auto-encoding structure realized by traditional deep neural networks to perform inference to and generation from, a discrete latent space. The

Interface structures in complex oxides remain an active area of condensed matter physics research, largely enabled by recent advances in scanning transmission electron microscopy (STEM). Yet the nature of the STEM contrast in which the structure is projected along the given direction precludes separation of possible structural models. Here, we utilize deep convolutional neural networks (DCNN) trained

The discovery of novel materials and functional molecules can help to solve some of society’s most urgent challenges, ranging from efficient energy harvesting and storage to uncovering novel pharmaceutical drug candidates. Traditionally matter engineering–generally denoted as inverse design–was based massively on human intuition and high-throughput virtual screening. The last few years have seen the

Excited states of molecules lie in the heart of photochemistry and chemical reactions. The recent development in quantum computational chemistry leads to inventions of a variety of algorithms that calculate the excited states of molecules on near-term quantum computers, but they require more computational burdens than the algorithms for calculating the ground states. In this study, we propose a scheme

The Higgs boson couplings to bottom and top quarks have been measured and agree well with the Standard Model predictions. Decays to lighter quarks and gluons, however, remain elusive. Observing these decays is essential to complete the picture of the Higgs boson interactions. In this work, we present the perspectives for the 14 TeV LHC to observe the Higgs boson decay to gluon jets assembling convolutional

We demonstrate the use of a convolutional neural network to perform neutron-gamma pulse shape discrimination, where the only inputs to the network are the raw digitised silicon photomultiplier signals from a dual scintillator detector element made of 6 Li F:ZnS(Ag) scintillator and PVT plastic. A realistic labelled dataset was created to train the network by exposing the detector to an AmBe source

Reaction barriers are a crucial ingredient for first principles based computational retro-synthesis efforts as well as for comprehensive reactivity assessments throughout chemical compound space. While extensive databases of experimental results exist, modern quantum machine learning applications require atomistic details which can only be obtained from quantum chemistry protocols. For competing E2

We train an artificial neural network which distinguishes chaotic and regular dynamics of the two-dimensional Chirikov standard map. We use finite length trajectories and compare the performance with traditional numerical methods which need to evaluate the Lyapunov exponent (LE). The neural network has superior performance for short periods with length down to 10 Lyapunov times on which the traditional

The accuracy of any machine learning potential can only be as good as the data used in the fitting process. The most efficient model therefore selects the training data that will yield the highest accuracy compared to the cost of obtaining the training data. We investigate the convergence of prediction errors of quantum machine learning models for organic molecules trained on energy and force labels

We propose the combination of k-means clustering with Gaussian Process (GP) regression in the analysis and exploration of 4D angle-resolved photoemission spectroscopy (ARPES) data. Using cluster labels as the driving metric on which the GP is trained, this method allows us to reconstruct the experimental phase diagram from as low as 12% of the original dataset size. In addition to the phase diagram

Currently, high-dimensional data is ubiquitous in data science, which necessitates the development of techniques to decompose and interpret such multidimensional (aka tensor) datasets. Finding a low dimensional representation of the data, that is, its inherent structure, is one of the approaches that can serve to understand the dynamics of low dimensional latent features hidden in the data. Moreover

We demonstrate that deep reinforcement learning (deep RL) provides a highly effective strategy for the control and self-tuning of optical systems. Deep RL integrates the two leading machine learning architectures of deep neural networks and reinforcement learning to produce robust and stable learning for control. Deep RL is ideally suited for optical systems as the tuning and control relies on interactions

In many fields of science and engineering, we frequently encounter experiments or simulations datasets that describe the behavior of complex systems and uncovering human interpretable patterns between their inputs and outputs via exploratory data analysis is essential for building intuition and facilitating discovery. Often, we resort to 2D embeddings for examining these high-dimensional relationships

Artificial neural networks have been proposed as potential algorithms that could benefit from being implemented and run on quantum computers. In particular, they hold promise to greatly enhance Artificial Intelligence tasks, such as image elaboration or pattern recognition. The elementary building block of a neural network is an artificial neuron, i.e. a computational unit performing simple mathematical

Single-shot x-ray imaging of short-lived nanostructures such as clusters and nanoparticles near a phase transition or non-crystalizing objects such as large proteins and viruses is currently the most elegant method for characterizing their structure. Using hard x-ray radiation provides scattering images that encode two-dimensional projections, which can be combined to identify the full three-dimensional

The discovery of cosmic microwave background (CMB) was a paradigm shift in the study and fundamental understanding of the early Universe and also the Big Bang phenomenon. Cosmic microwave background is one of the richest and intriguing sources of information available to cosmologists and one parameter of special interest is baryon density of the Universe. Baryon density can be primarily estimated by

Short autocorrelation times are essential for a reliable error assessment in Monte Carlo simulations of lattice systems. In many interesting scenarios, the decay of autocorrelations in the Markov chain is prohibitively slow. Generative samplers can provide statistically independent field configurations, thereby potentially ameliorating these issues. In this work, the applicability of neural samplers

Generative models are a sub-class of machine learning models that are capable of generating new samples with a target set of properties. In chemical and materials applications, these new samples might be drug targets, novel semiconductors, or catalysts constrained to exhibit an application-specific set of properties. Given their potential to yield high-value targets from otherwise intractable design

Since their invention in the 1980s, optical tweezers have found a wide range of applications, from biophotonics and mechanobiology to microscopy and optomechanics. Simulations of the motion of microscopic particles held by optical tweezers are often required to explore complex phenomena and to interpret experimental data. For the sake of computational efficiency, these simulations usually model the

Deep neural networks (DNN) have been widely used to carry out segmentation tasks in both electron microscopy (EM) and light/fluorescence microscopy (LM/FM). Most DNNs developed for this purpose are based on some variation of the encoder-decoder U-Net architecture. Here we show how Res-CR-Net, a new type of fully convolutional neural network that does not adopt a U-Net architecture, excels at segmentation

Beginning from a basic neural-network architecture, we test the potential benefits offered by a range of advanced techniques for machine learning, in particular deep learning, in the context of a typical classification problem encountered in the domain of high-energy physics, using a well-studied dataset: the 2014 Higgs ML Kaggle dataset. The advantages are evaluated in terms of both performance metrics

A well-known drawback of state-of-the-art machine-learning interatomic potentials is their poor ability to extrapolate beyond the training domain. For small-scale problems with tens to hundreds of atoms this can be solved by using active learning which is able to select atomic configurations on which a potential attempts extrapolation and add them to the ab initio -computed training set. In this sense

Large, carefully partitioned datasets are essential to train neural networks and standardize performance benchmarks. As a result, we have set up new repositories to make our electron microscopy datasets available to the wider community. There are three main datasets containing 19769 scanning transmission electron micrographs, 17266 transmission electron micrographs, and 98340 simulated exit wavefunctions

Machine learning is employed at an increasing rate in the research field of quantum chemistry. While the majority of approaches target the investigation of chemical systems in their electronic ground state, the inclusion of light into the processes leads to electronically excited states and gives rise to several new challenges. Here, we survey recent advances for excited-state dynamics based on machine

Conventional application of convolutional neural networks (CNNs) for image classification and recognition is based on the assumption that all target classes are equal (i.e. no hierarchy) and exclusive of one another (i.e. no overlap). CNN-based image classifiers built on this assumption, therefore, cannot take into account an innate hierarchy among target classes (e.g. cats and dogs in animal image

Known for their ability to identify hidden patterns in data, artificial neural networks are among the most powerful machine learning tools. Most notably, neural networks have played a central role in identifying states of matter and phase transitions across condensed matter physics. To date, most studies have focused on systems where different phases of matter and their phase transitions are known

Upcoming experiments such as Hydrogen Epoch of Reionization Array(HERA) and the Square Kilometre Array (SKA) are intended to measure the 21 cm signal over a wide range of redshifts, representing an incredible opportunity in advancing our understanding about the nature of cosmic reionization. At the same time these kind of experiments will present new challenges in processing the extensive amount of

Datasets from single-molecule experiments often reflect a large variety of molecular behaviour. The exploration of such datasets can be challenging, especially if knowledge about the data is limited and a priori assumptions about expected data characteristics are to be avoided. Indeed, searching for pre-defined signal characteristics is sometimes useful, but it can also lead to information loss and

The unique electronic and mechanical properties of two-dimensional (2D) materials make them promising next-generation candidates for a variety of applications. Large-scale searches for high-performing 2D materials are limited to calculating descriptors with computationally demanding first-principles density functional theory. In this work, we alleviate this issue by extending and generalizing crystal

Wildland fire decision support systems require accurate predictions of wildland fire spread. Fuel moisture content (FMC) is one of the important parameters controlling the rate of spread of wildland fire. However, dead FMC measurements are provided by a relatively sparse network of remote automatic weather stations (RAWS), while live FMC is relatively infrequently measured manually. We developed a

A tagging algorithm to identify jets that are significantly displaced from the proton-proton (pp) collision region in the CMS detector at the LHC is presented. Displaced jets can arise from the decays of long-lived particles (LLPs), which are predicted by several theoretical extensions of the standard model. The tagger is a multiclass classifier based on a deep neural network, which is parameterised

Quantum machine learning models have been gaining significant traction within atomistic simulation communities. Conventionally, relative model performances are being assessed and compared using learning curves (prediction error vs. training set size). This article illustrates the limitations of using the Mean Absolute Error (MAE) for benchmarking, which is particularly relevant in the case of non-normal

Optimal control is highly desirable in many current quantum systems, especially to realize tasks in quantum information processing. We introduce a method based on differentiable programming to leverage explicit knowledge of the differential equations governing the dynamics of the system. In particular, a control agent is represented as a neural network that maps the state of the system at a given time

We study the Wasserstein metric to measure distances between molecules represented by the atom index dependent adjacency ‘Coulomb’ matrix, used in kernel ridge regression based supervised learning. Resulting machine learning models of quantum properties, a.k.a. quantum machine learning models exhibit improved training efficiency and result in smoother predictions of energies related to molecular distortions

Accuracy in discriminating between different received coherent signals is integral to the operation of many free-space communications protocols, and is often difficult when the receiver measures a weak signal. Here we design an optical communication scheme that uses balanced homodyne detection in combination with an unsupervised generative machine learning and convolutional neural network (CNN) system

Classical probability distributions on sets of sequences can be modeled using quantum states. Here, we do so with a quantum state that is pure and entangled. Because it is entangled, the reduced densities that describe subsystems also carry information about the complementary subsystem. This is in contrast to the classical marginal distributions on a subsystem in which information about the complementary

We build a general quantum state tomography framework that makes use of machine learning techniques to reconstruct quantum states from a given set of coincidence measurements. For a wide range of pure and mixed input states we demonstrate via simulations that our method produces functionally equivalent reconstructed states to that of traditional methods with the added benefit that expensive computations