agamemnonc

scFoundation

MolScore

An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

proteinviz

Your open-source alternative to AlphaFold3🚀

llm-course

Course to get into Large Language Models (LLMs) with roadmaps and Colab notebooks.

rdeditor

Simple RDKit molecule editor GUI using PySide

ollama

Get up and running with Llama 3, Mistral, Gemma 2, and other large language models.

python-monorepo

uncertainty-toolbox

Uncertainty Toolbox: a Python toolbox for predictive uncertainty quantification, calibration, metrics, and visualization

LLMs-from-scratch

Implementing a ChatGPT-like LLM in PyTorch from scratch, step by step

molflux

A foundational package for molecular predictive modelling

gnina-torch

🔥 PyTorch implementation of GNINA scoring function for molecular docking

molfeat

molfeat - the hub for all your molecular featurizers

olorenchemengine

OCE is the first infinitely composable library for reproducibly implementing SOTA molecular property prediction/QSAR techniques.

denvis

Deep Neural Virtual Screening (DENVIS)

ADMETlab

A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.

pytorch-frame

Tabular Deep Learning Library for PyTorch

PyDESeq2

A Python implementation of the DESeq2 pipeline for bulk RNA-seq DEA.

scRNA.seq.course

Analysis of single cell RNA-seq data course

UQ_validation_methods

awesome-mlops

:sunglasses: A curated list of awesome MLOps tools

chemprop

Message Passing Neural Networks for Molecule Property Prediction

moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

COVID-19

repository for community-based small molecule hit discovery project against SARS-CoV-2

lit-llama

Implementation of the LLaMA language model based on nanoGPT. Supports flash attention, Int8 and GPTQ 4bit quantization, LoRA and LLaMA-Adapter fine-tuning, pre-training. Apache 2.0-licensed.

theme-link-in-bio

🎉 轻松创建一个完全可定制的个人简介链接网页。将关注者转化为客户。在每个社交媒体平台上增加你的关注者。在一个地方管理你所有的链接。

langchain

🦜🔗 Build context-aware reasoning applications

causal-ml

Must-read papers and resources related to causal inference and machine (deep) learning

mlops-course

Learn how to design, develop, deploy and iterate on production-grade ML applications.

MLOps-Basics