它是一个工作流。可快速构建指定架构/平台的docker镜像

A Sequence Generation Model for Reaction Diagram Parsing

This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes

Interactive web App to predict anti-COVID19 3C-like protease bioactivity for given SMILES

Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks.

A complete computer science study plan to become a software engineer.

Sample codes for my book on molecular dynamics simulation

python爬虫教程系列、从0到1学习python爬虫，包括浏览器抓包，手机APP抓包，如 fiddler、mitmproxy，各种爬虫涉及的模块的使用，如：requests、beautifulSoup、selenium、appium、scrapy等，以及IP代理，验证码识别，Mysql，MongoDB数据库的python使用，多线程多进程爬虫的使用，css 爬虫加密逆向破解，JS爬虫逆向，…

Google Colab Tutorials for IBM3202

Deep Active Learning

An Intuitive Tutorial to Gaussian Processes Regression

Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc81d) and data augmentation strategies (https://doi.org/10.26…

My first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock, MD with Charmm GUI and QSAR etc, never expect the format is…

Experimental Design via Bayesian Optimization

The repository with the lecture and tutorial for CPS teaching grant

😎 A curated list of awesome Molecular Dynamics libraries, tools and software.

“合肥高新杯”心电人机智能大赛 —— 心电异常事件预测 TOP1 Solution

Implementation of metapath2vec