pujaltes

pujaltes's Stars

• szagoruyko/pytorchviz

  A small package to create visualizations of PyTorch execution graphs

  Language:Jupyter Notebook3.3k3164281

• microsoft/Graphormer

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

  Language:Python2.2k31156341

• evolutionaryscale/esm

  Language:Python1.5k24117172

• rmcelreath/stat_rethinking_2024

  Language:R1.4k612135

• dauparas/ProteinMPNN

  Code for the ProteinMPNN paper

  Language:Jupyter Notebook1.1k2496317

• fudan-generative-vision/dynamicPDB

  Dynamic Protein Data Bank

  Language:Python1.1k1412179

• mert-kurttutan/torchview

  torchview: visualize pytorch models

  Language:Python855104839

• ACEsuit/mace

  MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

  Language:Python57925298217

• mosquito/aiofile

  Real asynchronous file operations with asyncio support.

  Language:Python51376029

• vgsatorras/egnn

  Language:Python44651278

• recursionpharma/gflownet

  GFlowNet library specialized for graph & molecular data

  Language:Python221413043

• a-r-j/ProteinWorkshop

  Benchmarking framework for protein representation learning. Includes a large number of pre-training and downstream task datasets, models and training/task utilities. (ICLR 2024)

  Language:Python21272316

• openmm/openmm-torch

  OpenMM plugin to define forces with neural networks

  Language:C++188119624

• IntelLabs/matsciml

  Open MatSci ML Toolkit is a framework for prototyping and scaling out deep learning models for materials discovery supporting widely used materials science datasets, and built on top of PyTorch Lightning, the Deep Graph Library, and PyTorch Geometric.

  Language:Python16056524

• noegroup/bgflow

  Boltzmann Generators and Normalizing Flows in PyTorch

  Language:Jupyter Notebook15552438

• siboehm/ShallowSpeed

  Small scale distributed training of sequential deep learning models, built on Numpy and MPI.

  Language:Python110304

• wonmor/ElectronVisualized

  Public Archive: Beautiful and Elegant Quantum Mechanics Visualization.

  Language:JavaScript71382

• lujiarui/Str2Str

  Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)

  Language:Python67286

• microsoft/two-for-one-diffusion

  This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and force fields for coarse-grained molecular dynamics.

  Language:Python53514

• microsoft/timewarp

  Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.

  Language:Python44724

• mirunacrt/synflownet

  A GFlowNet with a chemical synthesis action space.

  Language:Python39214

• KULL-Centre/_2023_Tesei_IDRome

  Language:Jupyter Notebook36225

• Chokyotager/NotYetAnotherNightshade

  Graph variational encoders for drug engineering and potentiation

  Language:Python28104

• giacomo-janson/idpsam

  Generate intrinsically disordered peptide conformations via machine learning

  Language:Python16102

• kyonofx/scdp

  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"

  Language:Python14313

• sai-advaith/evoformer_representation

  Language:Python6115

• annavaughan/aardvark-weather-public

  5400

• noegroup/aggforce

  Force aggregation code aimed at coarse-grained molecular dynamics

  Language:Python4401

• ValDelch/B_CNNs

  Language:Python320

• alan-turing-institute/hpc-landscape

  Language:Python131