pujaltes

pujaltes's Stars

• astral-sh/ruff

  An extremely fast Python linter and code formatter, written in Rust.

  Language:Rust34.1k845.8k1.1k

• Lightning-AI/pytorch-lightning

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

  Language:Python28.7k2527.2k3.4k

• deepchem/deepchem

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

  Language:Python5.6k1441.7k1.7k

• RosettaCommons/RFdiffusion

  Code for running RFdiffusion

  Language:Python1.9k43207360

• mims-harvard/TDC

  Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science

  Language:Jupyter Notebook1k26136176

• e3nn/e3nn

  A modular framework for neural networks with Euclidean symmetry

  Language:Python99318158149

• dipy/dipy

  DIPY is the paragon 3D/4D+ medical imaging library in Python. Contains generic methods for spatial normalization, signal processing, machine learning, statistical analysis and visualization of medical images. Additionally, it contains specialized methods for computational anatomy including diffusion, perfusion and structural imaging.

  Language:Python72558948442

• YoshitakaMo/localcolabfold

  ColabFold on your local PC

  Language:Python62714263140

• tuan3w/obsidian-template

  Starter templates for Obsidian

  Language:Python61963114

• tommyod/KDEpy

  Kernel Density Estimation in Python

  Language:Jupyter Notebook589218892

• SHI-Labs/Compact-Transformers

  Escaping the Big Data Paradigm with Compact Transformers, 2021 (Train your Vision Transformers in 30 mins on CIFAR-10 with a single GPU!)

  Language:Python506156880

• gordicaleksa/pytorch-deepdream

  PyTorch implementation of DeepDream algorithm (Mordvintsev et al.). Additionally I've included playground.py to help you better understand basic concepts behind the algo.

  Language:Jupyter Notebook3698982

• baaihealth/OpenComplex

  Trainable PyTorch framework for developing protein, RNA and complex models.

  Language:Python26617133

• learningmatter-mit/geom

  GEOM: Energy-annotated molecular conformations

  Language:Jupyter Notebook205101327

• t7morgen/misato-dataset

  Language:Jupyter Notebook18641117

• TUM-DAML/gemnet_pytorch

  GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)

  Language:Python18641429

• aqlaboratory/genie

  De Novo Protein Design by Equivariantly Diffusing Oriented Residue Clouds

  Language:Python1726419

• luwei0917/TankBind

  Open source code for TankBind. Galixir Tenchnologies

  Language:Python15373050

• phbradley/alphafold_finetune

  Python code for fine-tuning AlphaFold to perform protein-peptide binding predictions

  Language:Python14281520

• aqlaboratory/rgn2

  Language:Python102111129

• shuyana/DiffusionProteinLigand

  Language:Python773611

• aksub99/molecular-vae

  Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"

  Language:Jupyter Notebook645314

• tiwarylab/alphafold2rave

  Language:Jupyter Notebook63258

• JoshRackers/equivariant_electron_density

  Generate and predict molecular electron densities with Euclidean Neural Networks

  Language:Python435415

• ifilot/edp

  Electron Density Plotter

  Language:C++36384

• andreagrisafi/SALTED

  Symmetry-Adapted Learning of Three-dimensional Electron Densities

  Language:Python32374

• chao1224/MoleculeSDE

  A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23

  Language:Python31453

• peterspackman/chmpy

  Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python

  Language:Python20443

• ulissigroup/charge-density-models

  Language:Python10243

• hustakin/DeepPurpose

  This is an adaption and modification based on the original DeepPurpose and we are only doing this for non-profit academic purpose.

  Language:Jupyter Notebook1200