相关论文: pyCOFBuilder: A python package for automated creat…
The manipulation of the quantum states of light in linear optical systems has multiple applications in quantum optics and quantum computation. The package QOptCraft gives a collection of methods to solve some of the most usual problems when…
Automatic differentiation represents a paradigm shift in scientific programming, where evaluating both functions and their derivatives is required for most applications. By removing the need to explicitly derive expressions for gradients,…
The article summarizes the study performed in the context of the Deloitte Quantum Climate Challenge in 2023. We present a hybrid quantum-classical method for calculating Potential Energy Surface scans, which are essential for designing…
With advancements in computational molecular modeling and powerful structure search methods, it is now possible to systematically screen crystal structures for small organic molecules. In this context, we introduce the Python package…
Metal-Organic Frameworks (MOFs) are materials with a high degree of porosity that can be used for applications in energy storage, water desalination, gas storage, and gas separation. However, the chemical space of MOFs is close to an…
Probabilistic super-resolution of high-dimensional spatial fields using diffusion models is often computationally prohibitive due to the cost of operating directly in pixel space. We propose PODiff, a structured conditional generative…
We introduce Repro, an open-source library which aims at improving the reproducibility and usability of research code. The library provides a lightweight Python API for running software released by researchers within Docker containers which…
Target-specific peptides, such as conotoxins, exhibit exceptional binding affinity and selectivity toward ion channels and receptors. However, their therapeutic potential remains underutilized due to the limited diversity of natural…
This paper reports the development of a Python Non-Uniform Fast Fourier Transform (PyNUFFT) package, which accelerates non-Cartesian image reconstruction on heterogeneous platforms. Scientific computing with Python encompasses a mature and…
As wide-field surveys yield ever more precise measurements, cosmology has entered a phase of high precision requiring highly accurate and fast theoretical predictions. At the heart of most cosmological model predictions is a numerical…
We propose a systematic method to construct crystal-based molecular structures often needed as input for computational chemistry studies. These structures include crystal ``slabs" with periodic boundary conditions (PBCs) and non-periodic…
Covalent organic frameworks (COFs) are a promising material for various applications such as gas storage/separation, catalysis, and energy storage, besides offering a confined space for chemical reaction. The introduction of unconventional…
DisCoPy (Distributional Compositional Python) is an open source toolbox for computing with string diagrams and functors. In particular, the diagram data structure allows to encode various kinds of quantum processes, with functors for…
This work introduces pyramidal convolution (PyConv), which is capable of processing the input at multiple filter scales. PyConv contains a pyramid of kernels, where each level involves different types of filters with varying size and depth,…
Superconducting quantum circuits are a promising hardware platform for realizing a fault-tolerant quantum computer. Accelerating progress in this field of research demands general approaches and computational tools to analyze and design…
We introduce the Piquasso quantum programming framework, a full-stack open-source software platform for the simulation and programming of photonic quantum computers. Piquasso can be programmed via a high-level Python programming interface…
This paper introduces ROmodel, an open source Python package extending the modeling capabilities of the algebraic modeling language Pyomo to robust optimization problems. ROmodel helps practitioners transition from deterministic to robust…
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…
We present the graph-based molecule software Molassembler for building organic and inorganic molecules. Molassembler provides algorithms for the construction of molecules built from any set of elements from the periodic table. In…
In recent years, a lot of technological advances in computer science have aided software programmers to create innovative and real-time user-friendly software. With the creation of the software and the urging interest of people to learn to…