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This is the offical codebase to reproduce and use EVOLVEpro, a model for in silico directed evolution of protein activities using few-shot active learning.
C-library for calculating Solvent Accessible Surface Areas
Friends don't let friends make certain types of data visualization - What are they and why are they bad.
DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.
AFusion: AlphaFold 3 GUI & Toolkit with Visualization
为玩机发烧友而生的全新现代化工具箱 | A Modern Toolbox for Geeks
Discovering Interpretable Features in Protein Language Models via Sparse Autoencoders
Official repository for the Boltz-1 biomolecular interaction model
A virtual lab of LLM agents for science research
Efficient manipulation of protein structures in Python
Python version of the amazing Reaction Mechanism Generator (RMG).
Official open-source of Antibody Design Using a Score-based Diffusion Model Guided by Evolutionary, Physical, and Geometric Constraints
A trainable PyTorch reproduction of AlphaFold 3.
Fast AlphaFold-Multimer based pipeline for Protein-Protein Interaction (PPI) screening
Quantum chemistry program executor and IO standardizer (QCSchema).
ProteusAI is a library for the machine learning driven engineering of proteins. The library enables workflows from protein structure prediction, prediction of mutational effects to protein ligand i…
A Python package for processing molecules with RDKit in scikit-learn
阅读3服务器版，桌面端，iOS可用。后端 Kotlin + Spring Boot + Vert.x + Coroutine ；前端 Vue.js + Element。麻烦点点star，关注一下公众号【假装大佬】❗️ Demo服务器由于未备案已被关停，建议自行搭建
Code base for "Evaluation of Machine Learning-Assisted Directed Evolution Across Diverse Combinatorial Landscapes"
Official repo for paper "AlphaFold-Multimer accurately captures interactions and dynamics of intrinsically disordered protein regions"
Docker images with Slurm Workload Manager installed
🎡 Build Python wheels for all the platforms with minimal configuration.
A bunch of shell utilities for dealing the silent files