天翼云盘命令行客户端(CLI)，基于GO语言实现

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

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization (Nature CommsChem)

A Euclidean diffusion model for structure-based drug design.

Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation

Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»

Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition

Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets

DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins

Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"

Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design

AlphaDrug: Protein Target Specific De Novo Molecular Generation

Given an RDKit molecule that does not sanitise, correct it until it does

Awesome papers related to generative molecular modeling and design.

Artificial Intelligence Research for Science (AIRS)

Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)

List of Molecular and Material design using Generative AI and Deep Learning

Integrated edge information and 1D graph convolutional neural networks for binding affinity prediction

Real-ESRGAN aims at developing Practical Algorithms for General Image/Video Restoration.

基于python 的github hosts爬取程序

Train and run Pytorch models on Apache Spark.

This is an implementation of the Dual Learning Algorithm with multi-layer feed-forward neural network for online unbiased learning to rank.