violet-sto

violet-sto's Stars

• openai/improved-diffusion

  Release for Improved Denoising Diffusion Probabilistic Models

  Language:Python3.3k123133487

• rdkit/rdkit

  The official sources for the RDKit library

  Language:HTML2.7k793.3k881

• openbabel/openbabel

  Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

  Language:C++1.1k701.9k415

• salesforce/progen

  Official release of the ProGen models

  Language:Python6212043115

• microsoft/evodiff

  Generation of protein sequences and evolutionary alignments via discrete diffusion models

  Language:Python518153773

• NVlabs/I2SB

  Language:Python25751923

• rdk/p2rank

  P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.

  Language:Groovy25196234

• GFNOrg/torchgfn

  A modular, easy to extend GFlowNet library

  Language:Jupyter Notebook231910830

• tttianhao/CLEAN

  CLEAN: a contrastive learning model for high-quality functional prediction of proteins

  Language:Python22574745

• FreyrS/dMaSIF

  Language:Jupyter Notebook19455045

• luost26/3D-Generative-SBDD

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

  Language:Python183152342

• BytedProtein/ByProt

  Language:Python159152016

• GFNOrg/gfn-lm-tuning

  Language:Jupyter Notebook1263919

• ngruver/NOS

  Protein Design with Guided Discrete Diffusion

  Language:Python11610910

• THUNLP-MT/MEAN

  This repo contains the codes for our paper Conditional Antibody Design as 3D Equivariant Graph Translation.

  Language:Python8732113

• HannesStark/dirichlet-flow-matching

  Language:Python861513

• melobio/EvoPlay

  Language:Python6641011

• ykiiiiii/GraDe_IF

  Graph Denoising Diffusion for Inverse Protein Folding(NeurIPS 2023)

  Language:Jupyter Notebook562136

• MIRALab-USTC/AI4Sci-MiCaM

  This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu, Tao Qin, Jie Wang, Yongdong Zhang, Feng Wu, Tie-Yan Liu. ICLR 2023.

  Language:Python521610

• Graylab/FLAb

  Fitness landscapes for antibodies

  Language:Python511411

• wgrathwohl/GWG_release

  Official release of code for "Oops I Took A Gradient: Scalable Sampling for Discrete Distributions"

  Language:Python514412

• prescient-design/walk-jump

  Official repository for discrete Walk-Jump Sampling (dWJS)

  Language:JavaScript45645

• ranganathanlab/bmDCA

  Fork of matteofigliuzzi/bmDCA repository for Boltzmann-machine Direct Coupling Analysis (bmDCA).

  Language:C++334912

• igashov/RetroBridge

  RetroBridge: Markov Bridge Model for Retrosynthesis Planning

  Language:Python25242

• da03/Residual-EBM

  Code for Residual Energy-Based Models for Text Generation in PyTorch.

  Language:Jupyter Notebook23222

• saleml/continuous-gfn

  Language:Jupyter Notebook21212

• violet-sto/HN-GFN

  Official implementation of NeurIPS'23 paper "Sample-efficient Multi-objective Molecular Optimization with GFlowNets"

  Language:Python14412

• violet-sto/MolHF

  Official implementation of IJCAI'23 paper "MolHF: A Hierarchical Normalizing Flow for Molecular Graph Generation"

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• nakatamaho/pubchemqc_b3lyp_pm6

  Scrips for pubchemqc_b3lyp_pm6 just for reference.

  Language:Python6102

• BioAI-Nexus/VFN

  Language:Python410