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Small and wide angle x-ray scattering tensor tomography are powerful methods for studying anisotropic nanostructures in a volume-resolved manner, and are becoming increasingly available to users of synchrotron facilities. The analysis of…
Hardware architectures and machine learning (ML) libraries evolve rapidly. Traditional compilers often fail to generate high-performance code across the spectrum of new hardware offerings. To mitigate, engineers develop hand-tuned kernels…
ABCpy is a highly modular scientific library for Approximate Bayesian Computation (ABC) written in Python. The main contribution of this paper is to document a software engineering effort that enables domain scientists to easily apply ABC…
Quantum computer simulation software is an integral tool for the research efforts in the quantum computing community. An important aspect is the efficiency of respective frameworks, especially for training variational quantum algorithms.…
Alloy cluster expansions (CEs) provide an accurate and computationally efficient mapping of the potential energy surface of multi-component systems that enables comprehensive sampling of the many-dimensional configuration space. Here, we…
TBPLaS is an open-source software package for the accurate simulation of physical systems with arbitrary geometry and dimensionality utilizing the tight-binding (TB) theory. It has an intuitive object-oriented Python application interface…
Machine learning potentials (MLPs) trained on data from quantum-mechanics based first-principles methods can approach the accuracy of the reference method at a fraction of the computational cost. To facilitate efficient MLP-based molecular…
We present PhasorFlow, an open-source Python library introducing a computational paradigm operating on the $S^1$ unit circle. Inputs are encoded as complex phasors $z = e^{i\theta}$ on the $N$-Torus ($\mathbb{T}^N$). As computation proceeds…
We introduce a tree tensor network (TTN) impurity solver that enables highly efficient and accurate real-time simulations of quantum impurity models. By decomposing a noninteracting bath Hamiltonian into a Cayley tree, the method provides a…
We benchmark simulations of many-body quantum systems on heterogeneous hardware platforms using CPUs, GPUs, and TPUs. We compare different linear algebra backends, e.g., NumPy versus the PyTorch, JAX, or TensorFlow libraries, as well as a…
Latte (for LATent Tensor Evaluation) is a Python library for evaluation of latent-based generative models in the fields of disentanglement learning and controllable generation. Latte is compatible with both PyTorch and TensorFlow/Keras, and…
Tensor network states (TNS) are a promising but numerically challenging tool for simulating two-dimensional (2D) quantum many-body problems. We introduce an isometric restriction of the TNS ansatz that allows for highly efficient…
The study of complex many-body systems via analysis of the trajectories of the units that dynamically move and interact within them is a non-trivial task. The workflow for extracting meaningful information from the raw trajectory data is…
Tuning hyperparameters for machine learning algorithms is a tedious task, one that is typically done manually. To enable automated hyperparameter tuning, recent works have started to use techniques based on Bayesian optimization. However,…
PyTorch has ascended as a premier machine learning framework, yet it lacks a native and comprehensive library for decision and control tasks suitable for large development teams dealing with complex real-world data and environments. To…
We introduce version 3 of NetKet, the machine learning toolbox for many-body quantum physics. NetKet is built around neural-network quantum states and provides efficient algorithms for their evaluation and optimization. This new version is…
This paper is a manual with tips and tricks for programming tensor network algorithms with global $SU(2)$ symmetry. We focus on practical details that are many times overlooked when it comes to implementing the basic building blocks of…
In this work, we present a general purpose deep neural network package for representing energies, forces, dipole moments, and polarizabilities of atomistic systems. This so-called recursively embedded atom neural network model takes both…
Deep metric learning algorithms have a wide variety of applications, but implementing these algorithms can be tedious and time consuming. PyTorch Metric Learning is an open source library that aims to remove this barrier for both…
Numerical modeling of fermionic many-body quantum systems presents similar challenges across various research domains, necessitating universal tools, including state-of-the-art machine learning techniques. Here, we introduce SOLAX, a Python…