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Xlink is a Python script that uses Gromacs to automatically perfom simulation crosslinking and generate atomistic model of aromatic polyamide membrane separation layer. Currently it can use trimesi…

Python 8 2 Updated Jul 8, 2023

Database of optical constants

Python 188 57 Updated May 8, 2025

🚀 Curated collection of Amazing Python scripts from Basics to Advance with automation task scripts.

Jupyter Notebook 3,023 1,179 Updated Jun 9, 2025

《开源大模型食用指南》针对中国宝宝量身打造的基于Linux环境快速微调(全参数/Lora)、部署国内外开源大模型(LLM)/多模态大模型(MLLM)教程

Jupyter Notebook 16,840 1,833 Updated Jun 9, 2025

Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"

Jupyter Notebook 19 4 Updated Oct 12, 2022

A feature-rich command-line audio/video downloader

Python 114,807 9,064 Updated Jun 9, 2025

A pure Unix shell script implementing ACME client protocol

Shell 42,960 5,264 Updated May 31, 2025

A high-quality tool for convert PDF to Markdown and JSON.一站式开源高质量数据提取工具,将PDF转换成Markdown和JSON格式。

Python 34,857 2,817 Updated Jun 9, 2025

Message Passing Neural Networks for Molecule Property Prediction

Python 1,978 641 Updated May 30, 2025

DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such that the resulting extension is also highly complementary to th…

Python 25 5 Updated Dec 22, 2023

Neural Networks: Zero to Hero

Jupyter Notebook 13,975 1,944 Updated Aug 18, 2024

VMD plugin for manipulating topology information

Tcl 36 17 Updated Jun 2, 2025

[Unofficial] qBittorrent Enhanced, based on qBittorrent

C++ 22,460 1,352 Updated May 24, 2025

The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerprints) in molecules.

Python 322 78 Updated Nov 28, 2020

ChemGCN is a graph convolutional network to predict water solubilities of small molecules.

Python 26 8 Updated Jan 3, 2024

课题组网站

JavaScript 1 Updated Mar 1, 2024

A single page website template, designed for CIOL (Computational Intelligence and Operations Lab) members to showcase their work, achievements, and publications.

HTML 3 Updated Sep 1, 2024

This is a simple static research lab website template which can be used by college students / professors.

HTML 106 62 Updated Aug 2, 2019

An easy-to-use, flexible website template for labs.

HTML 441 369 Updated May 13, 2025

An opinionated list of awesome Python frameworks, libraries, software and resources.

Python 246,220 25,790 Updated Aug 11, 2024

💡 Use Docker Compose to deploy Xiaoya services in a more elegant way, supports one-click deployment of Alist + Emby + Jellyfin, full-platform support, Linux/Windows/Mac/Synology, X86/Arm architecture

Shell 3,031 400 Updated Mar 27, 2025

使用Github Action将国外的Docker镜像转存到阿里云私有仓库,供国内服务器使用,免费易用

2,460 14,084 Updated Aug 21, 2024

这个项目是一个基于 Cloudflare Workers 的 Docker 镜像代理工具。它能够中转对 Docker 官方镜像仓库的请求,解决一些访问限制和加速访问的问题。

JavaScript 8,216 9,865 Updated May 20, 2025

Docker官方安装包,用来解决因国内网络无法安装使用Docker的问题

2,022 555 Updated Jun 10, 2025

🔥 Turn entire websites into LLM-ready markdown or structured data. Scrape, crawl and extract with a single API.

TypeScript 39,729 3,689 Updated Jun 9, 2025

🧲 A modern BitTorrent indexer, powered by Bitmagnet - 一个更现代的磁力搜索列表程序,由 Bitmagnet 强力驱动

TypeScript 201 27 Updated Aug 6, 2024

This is the 1st part of project PPP-Prediction Properties of Polymers, and this work predicts Tg of polyimides using GNN, while more than 8,000,000 Tg data being predicted.

Jupyter Notebook 7 Updated Apr 26, 2024

《李宏毅深度学习教程》(李宏毅老师推荐👍,苹果书🍎),PDF下载地址:https://github.com/datawhalechina/leedl-tutorial/releases

Jupyter Notebook 15,229 3,037 Updated Jun 7, 2025

Modern desktop RSS reader built with Electron, React, and Fluent UI

TypeScript 8,451 458 Updated Mar 3, 2025
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