kdpan

3D-Generative-SBDD

💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)

AIDD

Automated Discovery of Interactions and Dynamics for Large Networked Dynamical Systems

alphafold

Open source code for AlphaFold.

alphafold_non_docker

AlphaFold2 non-docker setup

atom3d

ATOM3D: tasks on molecules in three dimensions

Awesome-Graph-Neural-Networks

Paper Lists for Graph Neural Networks

awr

Implementation of advantage-weighted regression.

betafold

modified alphafold with configuration file option and decreased memory burden

BridgeDPI

BridgeDPI: A Novel Graph Neural Network for Predicting Drug-Protein Interaction

MD_Script

some scripts for gromacs

kdpan/betafold

modified alphafold with configuration file option and decreased memory burden

kdpan/MD_Script

some scripts for gromacs

kdpan/3D-Generative-SBDD

💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)

kdpan/alphafold_non_docker

AlphaFold2 non-docker setup

kdpan/ChatTTS

ChatTTS is a generative speech model for daily dialogue.

kdpan/ChEI_DL-Models-

Deep learning models for ChE Inhibitor screening

kdpan/ChineseNMT

ChineseNMT: Translate English to Chinese with PyTorch Implementation of Transformer

kdpan/CKG

Clinical Knowledge Graph (CKG) is a platform with twofold objective: 1) build a graph database with experimental data and data imported from diverse biomedical databases 2) automate knowledge discovery making use of all the information contained in the graph

kdpan/deep-learning-slow-modes

Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"

kdpan/DeepDrugDomain

DeepDrugDomain: A versatile Python toolkit for streamlined preprocessing and accurate prediction of drug-target interactions and binding affinities, leveraging deep learning for advancing computational drug discovery.

kdpan/DeepGLSTM

kdpan/DeepMGT-DTI

kdpan/EGNO

kdpan/External-Attention-pytorch

🍀 Pytorch implementation of various Attention Mechanisms, MLP, Re-parameter, Convolution, which is helpful to further understand papers.⭐⭐⭐

kdpan/gmx_MMPBSA

gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.

kdpan/GraphTA

kdpan/jax

Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more

kdpan/MD_Dulvy

some scripts for analysis of MD and CADD. And some tutorials.

kdpan/MediaCrawler

小红书笔记 | 评论爬虫、抖音视频 | 评论爬虫、快手视频 | 评论爬虫、B 站视频 ｜ 评论爬虫、微博帖子 ｜ 评论爬虫

kdpan/MockingBird

🚀AI拟声: 5秒内克隆您的声音并生成任意语音内容 Clone a voice in 5 seconds to generate arbitrary speech in real-time

kdpan/openfold

Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2

kdpan/ProtLMsDTA

Using pretrained pretain language models to predict Drug-Target Affinity

kdpan/ProtMD

kdpan/RoseTTAFold

This package contains deep learning models and related scripts for RoseTTAFold

kdpan/ScaffoldGraph

ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

kdpan/spectralis

kdpan/tianya-docs

精心收集的天涯神贴，不带水印，方便阅读

kdpan/torchmd-net

Training neural network potentials

kdpan/Uni-Dock

Uni-Dock: a GPU-accelerated molecular docking program

kdpan/Uni-Fold