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The task of atom rearrangement has emerged in the last decade as a fundamental building block for the development of neutral atom-based quantum processors. However, despite many recent efforts to develop algorithms with favorable asymptotic…

We introduce DeePKS-kit, an open-source software package for developing machine learning based energy and density functional models. DeePKS-kit is interfaced with PyTorch, an open-source machine learning library, and PySCF, an ab initio…

Automatic design of organic materials requires black-box optimization in a vast chemical space. In conventional molecular design algorithms, a molecule is built as a combination of predetermined fragments. Recently, deep neural network…

Fueled by advances in hardware and algorithm design, large-scale automated explorations of chemical reaction space have become possible. Here, we present our approach to an open-source, extensible framework for explorations of chemical…

We introduce the smt toolbox for Matlab. It implements optimized storage and fast arithmetics for circulant and Toeplitz matrices, and is intended to be transparent to the user and easily extensible. It also provides a set of test matrices,…

In order to contrast the explosion in size of state-of-the-art machine learning models that can be attributed to the empirical advantages of over-parametrization, and due to the necessity of deploying fast, sustainable, and private…

Rapid progress in deep learning is leading to a diverse set of quickly changing models, with a dramatically growing demand for compute. However, as frameworks specialize performance optimization to patterns in popular networks, they…

DScribe is a software package for machine learning that provides popular feature transformations ("descriptors") for atomistic materials simulations. DScribe accelerates the application of machine learning for atomistic property prediction…

adaptNMT is an open-source application that offers a streamlined approach to the development and deployment of Recurrent Neural Networks and Transformer models. This application is built upon the widely-adopted OpenNMT ecosystem, and is…

NewsRecLib is an open-source library based on Pytorch-Lightning and Hydra developed for training and evaluating neural news recommendation models. The foremost goals of NewsRecLib are to promote reproducible research and rigorous…

With the rapid development of classical and quantum machine learning, a large number of machine learning frameworks have been proposed. However, existing machine learning frameworks usually only focus on classical or quantum, rather than…

Binarization is an attractive strategy for implementing lightweight Deep Convolutional Neural Networks (CNNs). Despite the unquestionable savings offered, memory footprint above all, it may induce an excessive accuracy loss that prevents a…

Accurate determination of three-dimensional (3D) atomic structures is crucial for understanding and controlling the properties of nanomaterials. Atomic electron tomography (AET) offers non-destructive atomic imaging with picometer-level…

In recent years, machine learning potentials (MLPs) have become indispensable tools in physics, chemistry, and materials science, driving the development of software packages for molecular dynamics (MD) simulations and related applications.…

Molecular machine learning has been maturing rapidly over the last few years. Improved methods and the presence of larger datasets have enabled machine learning algorithms to make increasingly accurate predictions about molecular…

In the past two decades, machine learning potentials (MLP) have reached a level of maturity that now enables applications to large-scale atomistic simulations of a wide range of systems in chemistry, physics and materials science. Different…

Tensor Networks have emerged as a prominent alternative to neural networks for addressing Machine Learning challenges in foundational sciences, paving the way for their applications to real-life problems. This paper introduces tn4ml, a…

Deep Neural Networks (DNNs) have demonstrated remarkable performance across various domains, including computer vision and natural language processing. However, they often struggle to accurately quantify the uncertainty of their…

Eisen is an open source python package making the implementation of deep learning methods easy. It is specifically tailored to medical image analysis and computer vision tasks, but its flexibility allows extension to any application. Eisen…

Artificial Neural Networks are computational network models inspired by signal processing in the brain. These models have dramatically improved the performance of many learning tasks, including speech and object recognition. However,…