DrugAssist: A Large Language Model for Molecule Optimization

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.

This is the official code repository for the paper NeurIPS 2024 spotlight paper "Kermut: Composite kernel regression for protein variant effects".

A generalized enzyme kinetics parameter prediction model.

Open source implementation of AlphaFold3

突变亲和力预测

Small_molecule_binder_design_use_pseudocycles

Code for running RFdiffusion

Jupyter Notebooks for learning the PyRosetta platform for biomolecular structure prediction and design

NeurIPS 2024 Dataset and Benchmark Submission "AsEP: Benchmarking Deep Learning Methods for Antibody-specific Epitope Prediction"

CLEAN: a contrastive learning model for high-quality functional prediction of proteins

Saprot: Protein Language Model with Structural Alphabet

AutoDock for GPUs and other accelerators

✔（已完结）最全面的 深度学习 笔记【土堆 Pytorch】【李沐 动手学深度学习】【吴恩达 深度学习】

an innovative strategy for missense mutant protein structures prediction based on AlphaFold2 and Molecular Dynamics Simulation

Making Protein folding accessible to all!

Joint Sequence-Structure Generation of Nucleic Acid and Protein Complexes with SE(3)-Discrete Diffusion

Open source code for AlphaFold.

NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model

Code for the ProteinMPNN paper

Repo for the R package coloc

🧑‍🏫 60 Implementations/tutorials of deep learning papers with side-by-side notes 📝; including transformers (original, xl, switch, feedback, vit, ...), optimizers (adam, adabelief, sophia, ...), gan…

Protein-Protein Interaction Prediction Using Multi-kernel Convolutional Neural Networks with Protein Language Model

Evolutionary Scale Modeling (esm): Pretrained language models for proteins

ProtTrans is providing state of the art pretrained language models for proteins. ProtTrans was trained on thousands of GPUs from Summit and hundreds of Google TPUs using Transformers Models.

Rifdock Library for Conformational Search

Remote protein homology detection suite.