pujaltes

pujaltes's Stars

• practical-tutorials/project-based-learning

  Curated list of project-based tutorials

  212k3.2k18727.7k

• aqlaboratory/openfold

  Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2

  Language:Python2.9k50362557

• pissang/claygl

  A WebGL graphic library for building scalable Web3D applications

  Language:JavaScript2.8k12986303

• unconed/mathbox

  Presentation-quality WebGL math graphing

  Language:JavaScript1.4k3522110

• sigma-py/quadpy

  :triangular_ruler: Numerical integration (quadrature, cubature) in Python

  7702218685

• google/spherical-harmonics

  Spherical harmonics library

  Language:C++52121088

• RosettaCommons/PyRosetta.notebooks

  Jupyter Notebooks for learning the PyRosetta platform for biomolecular structure prediction and design

  Language:Jupyter Notebook51533034155

• FabianFuchsML/se3-transformer-public

  code for the SE3 Transformers paper: https://arxiv.org/abs/2006.10503

  Language:Python509172670

• NVIDIA/torch-harmonics

  Differentiable signal processing on the sphere for PyTorch

  Language:Jupyter Notebook43510238

• Niekes/d3-3d

  d3-3d is a powerful JavaScript library designed for 3D visualizations, specifically tailored to work seamlessly with d3.js. This library enables the projection of 3D data onto web browsers, making it an essential tool for developers interested in creating immersive and dynamic visualizations.

  Language:JavaScript36982334

• usnistgov/alignn

  Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ&hl=en https://www.youtube.com/watch?v=WYePjZMzx3M

  Language:Python246116588

• learningmatter-mit/geom

  GEOM: Energy-annotated molecular conformations

  Language:Jupyter Notebook209101328

• sigma-py/orthopy

  :triangular_ruler: Orthogonal polynomials in all shapes and sizes.

  18393718

• aqlaboratory/genie

  De Novo Protein Design by Equivariantly Diffusing Oriented Residue Clouds

  Language:Python1746419

• nschloe/cplot

  :rainbow: Plot complex functions

  Language:Python15581921

• FEniCS/basix

  FEniCSx finite element basis evaluation library

  Language:C++931821135

• lab-cosmo/librascal

  A scalable and versatile library to generate representations for atomic-scale learning

  Language:C++802223217

• theochem/grid

  Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

  Language:Python4795419

• hapticdata/toxiclibsjs-examples

  Repo for toxiclibs.js website and examples

  Language:JavaScript385115

• dgasmith/gau2grid

  Fast computation of a gaussian and its derivative on a grid.

  Language:Python2962317

• theochem/denspart

  Atoms-in-molecules density partitioning schemes based on stockholder recipe

  Language:Python225811

• caiociardelli/sphglltools

  SphGLLTools is a toolbox for visualization, processing, and spherical harmonics analysis of tomographic models defined on GLL meshes.

  Language:C20106

• gioda/FeARLesS

  4D reconstruction of developmental trajectories using spherical harmonics

  Language:Python20212

• yuyangw/Denoise-Pretrain-ML-Potential

  Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyTorch.

  Language:Python13213

• gregross/webgl-surface-plot

  Automatically exported from code.google.com/p/webgl-surface-plot

  Language:JavaScript11395

• brunocuevas/a3md

  MPNN-like + Analytic Density Model = Accurate electron densities

  Language:Python8201

• AlarconGanoza/sphericalAcoustic

  Regularized spherical Fourier transform for room impulse response interpolation.

  Language:Jupyter Notebook6101

• theochem/BFit

  Fit a convex sum of positive basis functions to any probability distribution

  Language:Python6814

• pissang/echarts-examples

  Examples of ECharts

  Language:JavaScript210

• khaledkhairy/SHAPE

  Explore and view shape properties and behavior of SPHARM coefficients

  Language:C++1201