JMorado

JMorado's Stars

• samplchallenges/SAMPL5_logD_PredictionAnalysis

  Analysis of all predictions submitted for the distribution coefficient part of the SAMPL5 challenge

  Language:OpenEdge ABL21

• yyyyyyyan/bandcamper

  Bandcamp downloader

  Language:Python418

• theochem/horton

  HORTON: Helpful Open-source Research TOol for N-fermion systems

  Language:Python9240

• wwilla7/dpolfit

  A package to derive and use the fast polarizable force field developed in Michael Gilson group at UCSD.

  Language:Python1

• wwilla7/factorpol

  A Fast Atom-Centered Typed Isotropic Ready-to-use Polarizable Electrostatic Model. Factor-Pol Model

  Language:Python4

• microsoft/MS-DOS

  The original sources of MS-DOS 1.25, 2.0, and 4.0 for reference purposes

  Language:Assembly30.6k4.4k

• adam-maj/tiny-gpu

  A minimal GPU design in Verilog to learn how GPUs work from the ground up

  Language:SystemVerilog6.9k511

• mir-group/nequip

  NequIP is a code for building E(3)-equivariant interatomic potentials

  Language:Python586130

• SlithyMatt/zxs-assembly-tutorial

  Z80 Assembly Tutorial for ZX Spectrum Development

  Language:Assembly719

• R100001/Programming-Massively-Parallel-Processors

  Language:Cuda4513

• nektos/act

  Run your GitHub Actions locally 🚀

  Language:Go53.5k1.3k

• TinkerTools/tinker

  Tinker: Software Tools for Molecular Design

  Language:Fortran13060

• rtb1c13/amoebaworkshop

  Files used for Southampton AMOEBA workshop, Dec 2016

  Language:Arc4

• Exscientia/StableNetGuardOwl

  Perform stability tests for Neural Network Potentials

  Language:Python5

• pymc-devs/pymc

  Bayesian Modeling and Probabilistic Programming in Python

  Language:Python8.6k2k

• dftbplus/dftbplus

  DFTB+ general package for performing fast atomistic simulations

  Language:Fortran323163

• labmlai/annotated_deep_learning_paper_implementations

  🧑‍🏫 60+ Implementations/tutorials of deep learning papers with side-by-side notes 📝; including transformers (original, xl, switch, feedback, vit, ...), optimizers (adam, adabelief, sophia, ...), gans(cyclegan, stylegan2, ...), 🎮 reinforcement learning (ppo, dqn), capsnet, distillation, ... 🧠

  Language:Python53.3k5.5k

• duartegroup/mlp-train

  MLP training for molecular systems

  Language:Python279

• charlax/professional-programming

  A collection of learning resources for curious software engineers

  Language:Python46.2k3.7k

• choderalab/pymbar

  Python implementation of the multistate Bennett acceptance ratio (MBAR)

  Language:Python23490

• openforcefield/openff-bespokefit

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

  Language:Python599

• MattMcPartlon/AttnPacker

  Code and Pre-Trained Models for "AttnPacker: An end-to-end deep learning method for protein side-chain packing"

  Language:Python7612

• MobleyLab/FreeSolv

  Experimental and calculated small molecule hydration free energies

  Language:Python9853

• OpenBioSim/sire

  Sire Molecular Simulations Framework

  Language:C++3911

• zhuyifei1999/guppy3

  guppy / heapy ported to Python3. It works for real!

  Language:Python38124

• prabhuomkar/pytorch-cpp

  C++ Implementation of PyTorch Tutorials for Everyone

  Language:C++1.9k257

• openmm/openmm_workshops

  Language:Jupyter Notebook247

• yunjey/pytorch-tutorial

  PyTorch Tutorial for Deep Learning Researchers

  Language:Python29.7k8k

• chaitjo/geometric-gnn-dojo

  Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks.

  Language:Jupyter Notebook45143

• Exscientia/physicsml

  A package for all physics based/related models

  Language:Python411