Related papers: OpenMM-Python-Force: Deploying Accelerated Python …
Factor Engine is a high-performance, open-source Python library designed for the systematic computation and analysis of financial factors. Built around a modular and extensible API that leverages Python decorators, Factor Engine enables…
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…
Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…
OpenFMO framework, an open-source software (OSS) platform for Fragment Molecular Orbital (FMO) method, is extended to multi-physics simulations (MPS). After reviewing the several FMO implementations on distributed computer environments, the…
We present SymForce, a library for fast symbolic computation, code generation, and nonlinear optimization for robotics applications like computer vision, motion planning, and controls. SymForce combines the development speed and flexibility…
Modular Reconfigurable Robots (MRRs) represent an exciting path forward for industrial robotics, opening up new possibilities for robot design. Compared to monolithic manipulators, they promise greater flexibility, improved maintainability,…
The computing wall and data movement challenges of deep neural networks (DNNs) have exposed the limitations of conventional CMOS-based DNN accelerators. Furthermore, the deep structure and large model size will make DNNs prohibitive to…
Molecular dynamics (MD) simulations enable the description of ma- terial properties and processes with atomistic detail by numerically solv- ing the time evolution of every atom in the system. We introduce Poly- merModeler, a…
Processing of medical images such as MRI or CT presents unique challenges compared to RGB images typically used in computer vision. These include a lack of labels for large datasets, high computational costs, and metadata to describe the…
PySEMTools is a Python-based library for post-processing simulation data produced with high-order hexahedral elements in the context of the spectral element method in computational fluid dynamics. It aims to minimize intermediate steps…
modAL is a modular active learning framework for Python, aimed to make active learning research and practice simpler. Its distinguishing features are (i) clear and modular object oriented design (ii) full compatibility with scikit-learn…
Perturbative treatments of the lattice dynamics are widely successful for many crystalline materials, their applicability is, however, limited for strongly anharmonic systems, metastable crystal structures and liquids. The full dynamics of…
We present the public release of EXP, a basis function expansion C++ library and Python package for running N-body galactic simulations and dynamical discovery. EXP grew out of the need for methodology that seamlessly connects theoretical…
Over the past 30 years, the cell-centred finite volume method has developed to become a viable alternative to the finite element method in the field of computational solid mechanics. The current article presents an open-source toolbox for…
We present NeuralMag, a flexible and high-performance open-source Python library for micromagnetic simulations. NeuralMag leverages modern machine learning frameworks, such as PyTorch and JAX, to perform efficient tensor operations on…
We present a cross-language C++/Python program for simulations of quantum mechanical systems with the use of Quantum Monte Carlo (QMC) methods. We describe a system for which to apply QMC, the algorithms of variational Monte Carlo and…
We introduce a novel open-source software package QForte, a comprehensive development tool for new quantum simulation algorithms. QForte incorporates functionality for handling molecular Hamiltonians, fermionic encoding, ansatz…
MiMiC is a flexible and efficient framework for multiscale simulations in which different subsystems are treated by individual client programs. In this work, we present a new interface with OpenMM to be used as an MM client program and we…
While the recursive property of entropy is well known in information theory, it is rarely utilized in thermodynamics, despite entropy originating in this field. Moreover, computational tools to implement this concept within first-principles…
We present the Python package CELL, which provides a modular approach to the cluster expansion (CE) method. CELL can treat a wide variety of substitutional systems, including one-, two-, and three-dimensional alloys, in a general…