Awesome GitHub Repositories数值计算库

Pandas is a high-performance data analysis library that provides a comprehensive framework for manipulating, cleaning, and transforming structured datasets. It centers on labeled one-dimensional and two-dimensional data structures, allowing users to construct, filter, and reshape tabular information while performing complex arithmetic and logical operations. The library distinguishes itself through a sophisticated indexing engine that enables automatic data alignment during calculations and relational merges. By utilizing a block-based memory layout, it optimizes cache locality for vectorized

Polars is a high-performance columnar data processing library designed for efficient analytical workflows. It functions as a structured data library that organizes information into typed columns, utilizing the Apache Arrow memory format to enable zero-copy data sharing and cache-friendly, vectorized operations. The engine is built to handle large-scale tabular datasets, providing both local and distributed analytical runtimes that scale from single-machine environments to multi-node clusters. The project distinguishes itself through a sophisticated lazy query engine that constructs abstract e

NumPy is a foundational library for scientific computing in Python, providing a comprehensive framework for managing and manipulating large-scale numerical information. It centers on high-performance multidimensional array objects that serve as the primary data structure for complex mathematical operations and data analysis workflows. The library distinguishes itself through specialized mechanisms for handling multidimensional data, including advanced indexing, slicing, and broadcasting techniques that allow for efficient operations across arrays of varying shapes. It utilizes strided metadat

SymPy is a Python computer algebra system and symbolic mathematics library. It performs algebraic manipulations, calculus, and equation solving using symbolic representations to achieve exact computations rather than numerical approximations. The library includes a LaTeX expression parser that converts mathematical strings into symbolic representations for computation and formula manipulation. It also incorporates a mathematical benchmarking suite to measure execution speed and detect performance regressions across different software versions. The system provides capabilities for automated m

SciPy is a scientific computing library for Python that provides a comprehensive collection of mathematical algorithms and numerical tools for research and engineering. It functions as a high-performance numerical analysis framework, bridging high-level Python code with compiled C and Fortran routines to execute complex computations at hardware speeds. The library is built upon array-based data structures that utilize strided memory layouts to enable efficient data manipulation and slicing. By employing vectorized operation dispatch and linking to optimized hardware-specific linear algebra li

PyMC is a Bayesian probabilistic programming framework used for building probabilistic models and performing Bayesian inference. It provides a probabilistic graphical model library for specifying random variables, priors, and likelihood functions, supported by an MCMC sampling engine and variational inference tools to estimate posterior distributions. The framework features a GPU-accelerated inference backend that compiles models into machine code to increase execution speed. It utilizes a backend-agnostic tensor execution model and just-in-time graph compilation to optimize the computation o

DeepChem is an open-source Python framework for applying deep learning to molecular, chemical, and biological data, serving as a comprehensive toolkit for drug discovery and materials science. At its core, it provides a featurizer-pipeline abstraction that converts raw molecular data into numerical representations, including graph-based molecular structures, SMILES tokenization vocabularies, and disk-sharded dataset persistence for handling large-scale data that exceeds RAM capacity. The framework distinguishes itself through integrated molecular docking workflows that automate pocket detecti

该项目是一个针对 R 的高性能表格数据处理框架，旨在以内存效率和速度处理海量数据集。它提供了一种增强的数据结构，利用引用语义和就地修改来执行复杂的转换，而无需不必要的对象复制开销。 该库凭借其底层架构优化脱颖而出，包括多线程并行处理、基数排序和内存映射文件解析。通过将关键的数据操作和聚合例程卸载到编译后的 C 代码，它实现了对原本计算昂贵的任务的快速执行。其核心引擎支持高级关系操作，如非等值连接、滚动连接和重叠区间连接，以及用于加速重复数据访问的自动二级索引。 除了主要的处理功能外，该项目还提供了一套全面的数据生命周期管理工具。这包括具有自动类型检测的高速摄取和序列化工具，以及对时间序列分析和多维聚合的专门支持。该框架旨在实现可扩展性，允许用户在包含数十亿行的数据集上执行复杂的分组、过滤和重塑操作，同时保持系统稳定性和性能。

ArcticDB is a high performance, serverless DataFrame database built for the Python Data Science ecosystem.

In-memory tabular data in Julia

This project is a collection of educational notebooks and computational workflows designed for cheminformatics and molecular data science. It provides a structured environment for processing chemical structures, performing scaffold identification, and executing reaction enumeration through standardized data representations. The toolkit distinguishes itself by integrating statistical clustering and visualization techniques to interpret chemical diversity within large datasets. It supports advanced research workflows by enabling structure-activity relationship analysis and the evaluation of pro

Quant DSL

Extensible time series class that provides uniform handling of many R time series classes by extending zoo.

Use Python like a spreadsheet!

Timeseries in Julia

Time series implementation for the Julia language focused on efficiency and flexibility

Time series library for Julia

Computation of Sparse Eigenvectors of a Matrix

Contingency Random Number Generator — numbers with controllable fat tails, volatility clustering, and scale convergence