🏅 Collection of Kaggle Solutions and Ideas 🏅

A playbook for systematically maximizing the performance of deep learning models.

面向开发人员梳理的代码安全指南

A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.

LACAN filter: Leveraging adjacent co-ocurrence of atomic neighborhoods for molecular filtering

Automate MD associated calculations

A template for simple deep learning projects using Lightning

500 Lines or Less

An open-source RAG-based tool for chatting with your documents.

An open-access book on numpy vectorization techniques, Nicolas P. Rougier, 2017

Validation (like Recursive Feature Elimination for SHAP) of (multiclass) classifiers & regressors and data used to develop them.

MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

Simple, Pythonic remote execution and deployment.

Extended pickling support for Python objects

A single model for all your molecular design tasks

Python-based GUI to collect Feedback of Chemist in Molecules

TinyDB is a lightweight document oriented database optimized for your happiness :)

Hyper-parameter optimization for sklearn

ML hyperparameters tuning and features selection, using evolutionary algorithms.

A python package for chemical space visualization.

🤖 𝗟𝗲𝗮𝗿𝗻 for 𝗳𝗿𝗲𝗲 how to 𝗯𝘂𝗶𝗹𝗱 an end-to-end 𝗽𝗿𝗼𝗱𝘂𝗰𝘁𝗶𝗼𝗻-𝗿𝗲𝗮𝗱𝘆 𝗟𝗟𝗠 & 𝗥𝗔𝗚 𝘀𝘆𝘀𝘁𝗲𝗺 using 𝗟𝗟𝗠𝗢𝗽𝘀 best practices: ~ 𝘴𝘰𝘶𝘳𝘤𝘦 𝘤𝘰𝘥𝘦 + 12 𝘩𝘢𝘯𝘥𝘴-𝘰𝘯 𝘭𝘦𝘴𝘴𝘰𝘯𝘴

Development of High-Throughput Polymer Network Atomistic Simulation

Learn C and build your own programming language in under 1000 lines of code!

Implementation of Stable Diffusion with PyTorch

Machine learning template for projects based on sklearn library.

An easy/swift-to-adapt PyTorch-Lighting template. 套壳模板，简单易用，稍改原来Pytorch代码，即可适配Lightning。You can translate your previous Pytorch code much easier using this template, and keep your freedom to edit a…