相关论文: pyCOFBuilder: A python package for automated creat…
The coffea framework provides a new approach to High-Energy Physics analysis, via columnar operations, that improves time-to-insight, scalability, portability, and reproducibility of analysis. It is implemented with the Python programming…
This article introduces MCNP-GO (https://github.com/afriou/mcnpgo), a Python package designed to manipulate and assemble MCNP input files, allowing users to assemble a set of independent objects, each described by a valid MCNP file, into a…
An easy way to define and visualize geometry for PHITS input files introduced. Suggested FitsGeo Python package helps to define surfaces as Python objects and manipulate them conveniently. VPython assists to view defined geometry…
In this feature article, we provide an overview of our research on statistical copolymers as a coating material for metal oxide nanoparticles and surfaces. These copolymers contain functional groups enabling non-covalent binding to oxide…
Cooper is an open-source package for solving constrained optimization problems involving deep learning models. Cooper implements several Lagrangian-based first-order update schemes, making it easy to combine constrained optimization…
Materials science inherently spans disciplines: experimentalists use advanced microscopy to uncover micro- and nanoscale structure, while theorists and computational scientists develop models that link processing, structure, and properties.…
Open-source scientific software is a major driver of scientific progress, yet its development and reuse remain difficult in collaborative settings. Researchers repeatedly face four recurring challenges: discovering and reproducing existing…
Metal-organic frameworks (MOFs) are a class of crystalline materials with promising applications in many areas such as carbon capture and drug delivery. In this work, we introduce MOFFlow, the first deep generative model tailored for MOF…
PyMembrane is a software package for simulating liquid and elastic membranes using a discretisation of the continuum description based on unstructured triangulated two-dimensional meshes embedded in three-dimensional space. The package is…
In this paper, we present pomdp_py, a general purpose Partially Observable Markov Decision Process (POMDP) library written in Python and Cython. Existing POMDP libraries often hinder accessibility and efficient prototyping due to the…
Deep learning-based molecular generation models have shown great potential in efficiently exploring vast chemical spaces by generating potential drug candidates with desired properties. However, these models often produce chemically invalid…
While state-of-the-art image generation models achieve remarkable visual quality, their internal generative processes remain a "black box." This opacity limits human observation and intervention, and poses a barrier to ensuring model…
In this work, we present scikit-fingerprints, a Python package for computation of molecular fingerprints for applications in chemoinformatics. Our library offers an industry-standard scikit-learn interface, allowing intuitive usage and easy…
ORBKIT is a toolbox for post-processing electronic structure calculations based on a highly modular and portable Python architecture. The program allows computing a multitude of electronic properties of molecular systems on arbitrary…
High-order numerical methods for unstructured grids combine the superior accuracy of high-order spectral or finite difference methods with the geometric flexibility of low-order finite volume or finite element schemes. The Flux…
TorchOptics is an open-source Python library for differentiable Fourier optics simulations, developed using PyTorch to enable GPU-accelerated tensor computations and automatic differentiation. It provides a comprehensive framework for…
Co-occurrence Filter (CoF) is a boundary preserving filter. It is based on the Bilateral Filter (BF) but instead of using a Gaussian on the range values to preserve edges it relies on a co-occurrence matrix. Pixel values that co-occur…
This work presents Kornia -- an open source computer vision library which consists of a set of differentiable routines and modules to solve generic computer vision problems. The package uses PyTorch as its main backend both for efficiency…
Computed tomography (CT) is routinely used in clinical practice to evaluate a wide variety of medical conditions. While CT scans provide diagnoses, they also offer the ability to extract quantitative body composition metrics to analyze…
This paper introduces PyGAD, an open-source easy-to-use Python library for building the genetic algorithm. PyGAD supports a wide range of parameters to give the user control over everything in its life cycle. This includes, but is not…