isayev

isayev's Stars

• Lightning-AI/litgpt

  20+ high-performance LLMs with recipes to pretrain, finetune and deploy at scale.

  Language:Python11k978151.1k

• baker-laboratory/RoseTTAFold-All-Atom

  Language:Python66613130118

• mindsdb/lightwood

  Lightwood is Legos for Machine Learning.

  Language:Python4541845493

• EZ-hwh/AutoScraper

  Official implement of paper "AutoCrawler: A Progressive Understanding Web Agent for Web Crawler Generation"

  Language:Python438121136

• williamgilpin/pypdb

  A Python API for the RCSB Protein Data Bank (PDB)

  Language:Python316203676

• basf/MolPipeline

  A Python package for processing molecules with RDKit in scikit-learn

  Language:Python1576469

• pyscf/gpu4pyscf

  A plugin to use Nvidia GPU in PySCF package

  Language:Cuda15756027

• Sulstice/Cheminformatics-Teaching-Material

  Resources, Code, and Other things I use to teach Cheminformatics.

  Language:Rich Text Format14310010

• jcmgray/autoray

  Abstract your array operations.

  Language:Python1415139

• HBioquant/DiffBindFR

  Diffusion model based protein-ligand flexible docking method

  Language:Python9661513

• molecularinformatics/Computational-ADME

  Language:Python743513

• wolberlab/OpenMMDL

  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes

  Language:Python7221111

• openforcefield/openff-bespokefit

  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.

  Language:Python62241289

• TUHH-TVT/openCOSMO-RS_py

  Language:Python576512

• deep-symbolic-mathematics/LLM-SR

  This is the official repo for the paper "LLM-SR" on Scientific Equation Discovery and Symbolic Regression with Large Language Models

  Language:Python47627

• theochem/B3DB

  A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.

  Language:Jupyter Notebook4681027

• dptech-corp/Uni-pKa

  The official repository of Uni-pKa

  Language:Python40247

• SqrtNegInf/SMARTS

  SMARTS: 'regular expressions' for chemical structures

  Language:Fortran18205

• molecularmodelinglab/bigbind

  The BigBind protein-ligand binding dataset (and BayesBind benchmark)

  Language:Python17222

• DingGroup/BayesMBAR

  Bayesian Multistate Bennett Acceptance Ratio Method

  Language:Python131

• patonlab/molcomplex

  Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics

  Language:Roff13302

• Bayer-Group/solvmate

  Language:Python12221

• grimme-lab/DRACO

  Dynamic Radii Adjustment for COntinuum Solvation

  Language:Fortran12302

• isayevlab/CELO

  Language:Python5400

• isayevlab/aimnetcentral

  Language:Python4400

• zubatyuk/aimnet2calc

  Language:Python4302

• andresilvapimentel/bbbp-explainer

  BBBP Explainer is a code to generate structural alerts of blood-brain barrier penetrating and non-penetrating drugs using Local Interpretable Model-Agnostic Explanations (LIME) of machine learning models from BBBP dataset.

  Language:Jupyter Notebook3201

• rowansci/Rowan-pKa-SI

  supporting information

  Language:Jupyter Notebook2100

• isayevlab/RSE_Atlas

  Language:Python1

• LigateProject/Pose-Selector-workflow

  Free-energy workflow providing absolute binding free energies from short MD and implicit-solvation to assess the stability of docking poses

  Language:Shell1200