rg314

rg314's Stars

• google-deepmind/alphafold

  Open source code for AlphaFold.

  Language:Python12.3k2228482.2k

• deepchem/deepchem

  Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

  Language:Python5.4k1441.7k1.7k

• puckel/docker-airflow

  Docker Apache Airflow

  Language:Shell3.8k103406533

• vaticle/typedb

  TypeDB: the polymorphic database powered by types

  Language:Java3.7k1192.4k338

• pytorch/botorch

  Bayesian optimization in PyTorch

  Language:Jupyter Notebook3.1k51515391

• rdkit/rdkit

  The official sources for the RDKit library

  Language:HTML2.6k823.2k866

• Buuntu/fastapi-react

  🚀 Cookiecutter Template for FastAPI + React Projects. Using PostgreSQL, SQLAlchemy, and Docker

  Language:Python2.2k4465349

• microsoft/Graphormer

  Graphormer is a general-purpose deep learning backbone for molecular modeling.

  Language:Python2.1k31151333

• SheffieldML/GPyOpt

  Gaussian Process Optimization using GPy

  Language:Jupyter Notebook92744291261

• piEsposito/blitz-bayesian-deep-learning

  A simple and extensible library to create Bayesian Neural Network layers on PyTorch.

  Language:Python9211573106

• SALib/SALib

  Sensitivity Analysis Library in Python. Contains Sobol, Morris, FAST, and other methods.

  Language:Python86818330235

• AstraZeneca/chemicalx

  A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

  Language:Python706224388

• pytorch/torcharrow

  High performance model preprocessing library on PyTorch

  Language:Python642246278

• facebookresearch/vicreg

  VICReg official code base

  Language:Python51682387

• vincenthsu/systemd-ngrok

  Automatically start ngrok by systemd

  Language:Shell47689170

• TissueImageAnalytics/tiatoolbox

  Computational Pathology Toolbox developed by TIA Centre, University of Warwick.

  Language:Python366714072

• arneschneuing/DiffSBDD

  A Euclidean diffusion model for structure-based drug design.

  Language:Python316144371

• flatironinstitute/DeepFRI

  Deep functional residue identification

  Language:Python292104274

• GPflow/GPflowOpt

  Bayesian Optimization using GPflow

  Language:Python270285861

• jensengroup/propka

  PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

  Language:Python2581810658

• secondmind-labs/trieste

  A Bayesian optimization toolbox built on TensorFlow

  Language:Python2171020742

• RelationRx/pyrelational

  pyrelational is a python active learning library for rapidly implementing active learning pipelines from data management, model development (and Bayesian approximation), to creating novel active learning strategies.

  Language:Python151101512

• HannesStark/3DInfomax

  Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.

  Language:Python14931931

• RosettaCommons/DeepAb

  Deep learning models and structure realization scripts for the DeepAb antibody structure prediction method.

  Language:Python142142427

• allegroai/clearml-serving

  ClearML - Model-Serving Orchestration and Repository Solution

  Language:Python137115540

• aws-samples/sagemaker-ml-workflow-with-apache-airflow

  This repository shows a sample example to build, manage and orchestrate Machine Learning workflows using Amazon Sagemaker and Apache Airflow.

  Language:Jupyter Notebook13710582

• molstar/VSCoding-Sequence

  VSCode Extension for interactively visualising protein structure data in the editor

  Language:TypeScript964248

• getcontacts/getcontacts

  Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation

  Language:Python8977141

• typedb-osi/typedb-bio

  TypeDB Bio: Biomedical Knowledge Graph

  Language:Python7491031

• stadlmax/Graph-Posterior-Network

  Graph Posterior Network: Bayesian Predictive Uncertainty for Node Classification (NeurIPS 2021)

  Language:Python374512