chipinzhen

context-guided-diffusion

Code for the paper Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design

MolCRAFT

Implementation for ICML 2024 paper "MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space"

CBGBench

Official code repository of CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph

Graph-Learning-Reading-List

Advances on machine learning of graphs, covering the reading list of recent top academic conferences.

edm

Elucidating the Design Space of Diffusion-Based Generative Models (EDM)

awesome-discrete-diffusion-models

A curated list for awesome discrete diffusion models resources.

zotero-style

Ethereal Style for Zotero

arxiv-sanity-preserver

Web interface for browsing, search and filtering recent arxiv submissions

DeepSpeed

DeepSpeed is a deep learning optimization library that makes distributed training and inference easy, efficient, and effective.

moses

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

awesome-chatgpt-prompts-zh

ChatGPT 中文调教指南。各种场景使用指南。学习怎么让它听你的话。

KG_RAG

Empower Large Language Models (LLM) using Knowledge Graph based Retrieval-Augmented Generation (KG-RAG) for knowledge intensive tasks

ScoreDiffusionModel

The Pytorch Tutorial of Score-based and Diffusion Model

biodiffusion

A list of manuscripts/tools using diffusion on biological enttieis

AIRS

Artificial Intelligence Research for Science (AIRS)

papers-for-molecular-design-using-DL

List of molecular design using Generative AI and Deep Learning

awesome-AI4Drug-papers

A collection of AI for Drug Design related papers and corresponding code sources (in progress).

MegaMolBART

A deep learning model for small molecule drug discovery and cheminformatics based on SMILES

Geom3D

Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023

awesome-equivariant-network

Paper list for equivariant neural network

awesome-molecular-graph-representation-learning

A curated list of resources for molecular graph representation learning.

awesome-graph-generation

Awesome_BigData_AI_DrugDiscovery

A collection of resources useful for leveraging big data and AI for drug discovery. It mainly serves as an orientation for new lab folks. It may be biased towards my lab interest.

pretrain-gnns

Strategies for Pre-training Graph Neural Networks

semi-jtvae

Semi-supervised implementation of Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation.

Awesome-Language-Model-on-Graphs

A curated list of papers and resources based on "Large Language Models on Graphs: A Comprehensive Survey".

dgl

Python package built to ease deep learning on graph, on top of existing DL frameworks.

awesome-normalizing-flows

Awesome resources on normalizing flows.

Awesome-Graph-Prompt

Awesome Papers About Performing Prompting On Graphs

MGSSL

Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"