wiederm

Marcus Wieder's starred repositories

textual

The lean application framework for Python. Build sophisticated user interfaces with a simple Python API. Run your apps in the terminal and a web browser.

Language:PythonMIT25313 162 1914

ivy

Convert Machine Learning Code Between Frameworks

Language:PythonNOASSERTION14016 70 16887

PythonNumericalDemos

Well-documented Python demonstrations for spatial data analytics, geostatistical and machine learning to support my courses.

Language:Jupyter NotebookMIT1398 64 9

stat_rethinking_2024

Language:RCC0-1.0923 54 2

DataScienceInteractivePython

Python interactive dashboards for learning data science

Language:Jupyter NotebookCC-BY-SA-4.0705 21 5

molstar

A comprehensive macromolecular library

Language:TypeScriptMIT651 26 703

torchmd

End-To-End Molecular Dynamics (MD) Engine using PyTorch

Language:PythonMIT556 16 28

dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

Language:C++Apache-2.0397 19 99

best-of-atomistic-machine-learning

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

CC-BY-SA-4.0373 8 221

viamd

Visual Interactive Analysis of Molecular Dynamics

Language:C++MIT272 11 60

QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).

Language:PythonBSD-3-Clause166 15 112

QCElemental

Periodic table, physical constants, and molecule parsing for quantum chemistry.

Language:PythonBSD-3-Clause143 10 79

rdeditor

Simple RDKit molecule editor GUI using PySide

Language:PythonLGPL-3.0132 10 15

Geom3D

Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023

Language:PythonMIT108 2 3

molflux

A foundational package for molecular predictive modelling

Language:PythonMIT84 6 5

AIMNet2

Language:PythonMIT84 9 30

posecheck

Pose checks for 3D Structure-based Drug Design methods

Language:PythonMIT69 1 5

particle-guidance

Implementation of Particle Guidance: non-I.I.D. Diverse Sampling with Diffusion Models

Language:Python65 2 1

ipyMolecularNodes

molecular plots in Jupyter, powererd by Blender Geometry Nodes

Language:Jupyter NotebookMIT55 2 3

openff-evaluator

A physical property evaluation toolkit from the Open Forcefield Consortium.

Language:PythonMIT54 23 85

femto

A comprehensive toolkit for predicting free energies

Language:PythonMIT50 2 7

tmQM

tmQM dataset files

Language:qMIT46 3 1

physicsml

A package for all physics based/related models

Language:PythonMIT41 7 17

stormm

Language:C++NOASSERTION39 3 1

AstroPitography

Astrophotography + raspberry pi HQ camera = AstroPitography

Language:PythonMIT24 5 6

alchemiscale

a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home

Language:PythonMIT23 9 162

surface_analyses

Scores for Hydrophobicity and Charges based on SASAs

Language:PythonMIT20 5 12

chiron

Differentiable Markov Chain Monte Carlo

Language:PythonMIT14 5 22

modelforge

Infrastructure to implement and train NNPs

Language:PythonMIT11 7 78

NormalizingFlow-Tutorial

This a colab notebook to understand NormalizingFlow.

Language:Jupyter Notebook6 10