Starred repositories
Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)
TensorFlow GNN is a library to build Graph Neural Networks on the TensorFlow platform.
List of Molecular and Material design using Generative AI and Deep Learning
Deep Learning models applied to the analysis of VIS-NIR spectral data
Plausibility checks for generated molecule poses.
DeepGNN is a framework for training machine learning models on large scale graph data.
A repository containing the build steps for the ccpbiosim workshop on QM/MM
Bayesian optimisation & Reinforcement Learning library developed by Huawei Noah's Ark Lab
中药网络药理学，包括预后基因筛选，分子对接，分子验证，各类图表的绘制等，设计了Python和R语言两种版本。The whole process of TCM network pharmacology, including prognostic gene screening, mapping of various diagrams and molecular docking verification
Advanced Data Structures Implementation
A repository consisting of paper/architecture replications of classic/SOTA AI/ML papers in pytorch
🧑🏫 60+ Implementations/tutorials of deep learning papers with side-by-side notes 📝; including transformers (original, xl, switch, feedback, vit, ...), optimizers (adam, adabelief, sophia, ...), ga…
Modern Graph Theory Algorithms with Python, published by Packt
Minimal examples of data structures and algorithms in Python
👑 Multivariate exploratory data analysis in Python — PCA, CA, MCA, MFA, FAMD, GPA
A curated list of awesome Machine Learning frameworks, libraries and software.
Implementation of xLSTM in Pytorch from the paper: "xLSTM: Extended Long Short-Term Memory"
Reliability Test System - Grid Modernization Lab Consortium
Optimization of organic chemistry catalysts using the coevolution approach
Repository of datasets (chemometrics and others) in various formats (JLD2, etc.)
Training and prediction scripts for Chemprop models trained on ADMET datasets
Python tutorials in both Jupyter Notebook and youtube format.
A complete computer science study plan to become a software engineer.
PhenolicsDB: phenolics MS/MS (LC-ESI-QTOF) database repository
🎓 Path to a free self-taught education in Computer Science!