xzliu6

xzliu6's Stars

• Shen-Lab/LDM-3DG

  [ICLR 2024] "Latent 3D Graph Diffusion" by Yuning You, Ruida Zhou, Jiwoong Park, Haotian Xu, Chao Tian, Zhangyang Wang, Yang Shen

  Language:Python458

• YangLing0818/IPDiff

  [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models

  Language:Python334

• gracezhao1997/EEGSDE

  This is the official implementation for Equivariant Enengy-guided SDE for Inverse Molecule Design (ICLR 2023)

  Language:Python476

• bytedance/DecompDiff

  The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)

  Language:Python567

• YangLing0818/IRDiff

  [ICML 2024] Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation

  Language:Python233

• hello-maker/PIDiff

  Implementation of the Paper "Physics Informed Diffusion Model for Protein Pocket Specific 3D Molecular Generation" published in Computers in Biology and medicine.

  Language:Jupyter Notebook72

• mhlee216/MGCVAE

  Code for "MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational Autoencoder" (https://doi.org/10.1021/acs.jcim.2c00487)

  Language:Jupyter Notebook3010

• asarigun/awesome-denovo-papers

  Awesome De novo drugs design papers

  8612

• BioinfoMachineLearning/GCDM-SBDD

  A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)

  Language:Python133

• facebookresearch/esm

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

  Language:Python3.5k669

• EDAPINENUT/CBGBench

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

  Language:Python26933

• akshgarg7/cfgedm

  Language:Python21

• ASK-Berkeley/BADGER-SBDD

  Official code base for "General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug Design"

  5

• divelab/DIG

  A library for graph deep learning research

  Language:Python1.9k285

• freeCodeCamp/freeCodeCamp

  freeCodeCamp.org's open-source codebase and curriculum. Learn to code for free.

  Language:TypeScript412k39.3k

• divelab/AIRS

  Artificial Intelligence Research for Science (AIRS)

  Language:Python58664

• CompVis/latent-diffusion

  High-Resolution Image Synthesis with Latent Diffusion Models

  Language:Jupyter Notebook12.5k1.6k

• arneschneuing/DiffSBDD

  A Euclidean diffusion model for structure-based drug design.

  Language:Python39990

• BioinfoMachineLearning/bio-diffusion

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

  Language:Python19126

• tomer196/GaUDI

  Guided Diffusion Model for Molecular Inverse Design

  Language:Python184

• conghaowang/GLDM

  Language:Python152

• MinkaiXu/GeoLDM

  Geometric Latent Diffusion Models for 3D Molecule Generation

  Language:Python23743

• ehoogeboom/e3_diffusion_for_molecules

  Language:Python473115

• wandb/wandb

  The AI developer platform. Use Weights & Biases to train and fine-tune models, and manage models from experimentation to production.

  Language:Python9.6k715

• guanjq/targetdiff

  The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)

  Language:Python24241

• MoleculeAI/TAGMol

  TAGMol: Target-Aware Gradient-guided Molecule Generation

  Language:Python113

• Valdes-Tresanco-MS/AutoDockTools_py3

  Python3 translation of AutoDockTools

  Language:Python11428

• labmlai/annotated_deep_learning_paper_implementations

  🧑‍🏫 60+ Implementations/tutorials of deep learning papers with side-by-side notes 📝; including transformers (original, xl, switch, feedback, vit, ...), optimizers (adam, adabelief, sophia, ...), gans(cyclegan, stylegan2, ...), 🎮 reinforcement learning (ppo, dqn), capsnet, distillation, ... 🧠

  Language:Python59.2k6k

• molecularsets/moses

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

  Language:Python870249

• CMACH508/KGDiff

  Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance

  Language:Jupyter Notebook312