vivian738

posebusters

Plausibility checks for generated molecule poses.

GFMDiff

Geometric-facilitated Denoising Diffusion Model for 3D Molecule Generation

LeftNet

OAReactDiff

An object-aware diffusion model for generating chemical reactions

GeoLDM

Geometric Latent Diffusion Models for 3D Molecule Generation

Graph-DiT

The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"

Diffusion

Minimal multi-gpu implementation of Diffusion Models with Classifier-Free Guidance (CFG)

self-llm

《开源大模型食用指南》基于Linux环境快速部署开源大模型，更适合**宝宝的部署教程

rmsnorm

Root Mean Square Layer Normalization

DCFormer

d3r_in_house_glide

PharmacoNet

Official Github for "PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling" (NeurIPS 2023 Workshop)

Molecule-Graph-Generation

Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch

MDM

MDM

pytorch-lightning

Pretrain, finetune ANY AI model of ANY size on multiple GPUs, TPUs with zero code changes.

e3_diffusion_for_molecules

egnn

MolGen

transformers

🤗 Transformers: State-of-the-art Machine Learning for Pytorch, TensorFlow, and JAX.

NLP-Tutorials

Simple implementations of NLP models. Tutorials are written in Chinese on my website https://mofanpy.com

ccgnet

DiGress

code for the paper "DiGress: Discrete Denoising diffusion for graph generation"

MiDi

MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation

scientific-visualization-book

An open access book on scientific visualization using python and matplotlib

geom

GEOM: Energy-annotated molecular conformations

Awesome-SBDD

Papers about Structure-based Drug Design (SBDD)

xyz2graph

Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.

DIG

A library for graph deep learning research

GIGN

FMGNN

source for FMGNN