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ai4chem_course

EPFL CH-457 "AI for chemistry"

airs

Artificial Intelligence for Science (AIRS)

al_ml_workshop

Practical AI/ML for Computational Biology and Chemistry Workshop

alchemy

annotated_deep_learning_paper_implementations

🧑‍🏫 59 Implementations/tutorials of deep learning papers with side-by-side notes 📝; including transformers (original, xl, switch, feedback, vit, ...), optimizers (adam, adabelief, ...), gans(cyclegan, stylegan2, ...), 🎮 reinforcement learning (ppo, dqn), capsnet, distillation, ... 🧠

awesome-chatgpt-prompts

This repo includes ChatGPT prompt curation to use ChatGPT better.

awesome-chemistry-datasets

overview of datasets for ML in chemistry

awesome-machine-learning

A curated list of awesome Machine Learning frameworks, libraries and software.

chatgpt

🔮 ChatGPT Desktop Application (Mac, Windows and Linux)

d2l-zh

《动手学深度学习》，英文版即伯克利深度学习（STAT 157，2019春）教材。面向中文读者、能运行、可讨论。

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

dl-chem-101

Example implementations of common machine learning projects in chemistry.

geminiprochat

Minimal web UI for GeminiPro.

geometric

Geometry optimization code that includes the TRIC coordinate system

hat-reactivitypredictor

Demo of reactivity prediction of hydrogen atom transfer (HAT) reaction via machine learning

lazychem

Some computational chemistry scripts for automatically processing Gaussian software job files

learn-data-science-for-free

This repositary is a combination of different resources lying scattered all over the internet. The reason for making such an repositary is to combine all the valuable resources in a sequential manner, so that it helps every beginners who are in a search of free and structured learning resource for Data Science. For Constant Updates Follow me in Twi

machine-learning-book

Code Repository for Machine Learning with PyTorch and Scikit-Learn

machine-learning-collection

A resource for learning about Machine learning & Deep Learning

ml-for-beginners

12 weeks, 26 lessons, 52 quizzes, classic Machine Learning for all

morfeus

A Python package for calculating molecular features

pydata-book

利用Python进行数据分析（https://read.douban.com/reader/ebook/15249337/）源代码整理版

rdkit

The official sources for the RDKit library

rdkit_summary

rdkit总结与实践

regioselectivity-prediction

from Li_Shu_Wen

retention-time-prediction-for-chromatographic-enantioseparation

The dataset, code, and software for the paper 'Retention Time Prediction for Chromatographic Enantioseparation by Quantile Geometry-enhanced Graph Neural Network'

semg-mignn

from Li_Shu-Wen

syntheticspaceprediction

This is a repository for paper "Holistic Prediction of Synthetic Space by Implementing Transition State Knowledge in Machine Learning"

wechat-chatgpt

Use ChatGPT On Wechat via wechaty

youcompleteme

A code-completion engine for Vim