hgandhi2411

hgandhi2411's Stars

• google/learned_optimization

  Language:Python74260

• MLMI2-CSSI/foundry

  Simplifying the discovery and usage of machine-learning ready datasets in materials science and chemistry

  Language:Python7916

• volkamerlab/teachopencadd

  TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

  Language:Jupyter Notebook744199

• DopplerHQ/awesome-interview-questions

  :octocat: A curated awesome list of lists of interview questions. Feel free to contribute! :mortar_board:

  70.3k8.8k

• Pymol-Scripts/Pymol-script-repo

  Collected scripts for Pymol

  Language:Python435257

• PatWalters/practical_cheminformatics_tutorials

  Practical Cheminformatics Tutorials

  Language:Jupyter Notebook783138

• datamol-io/datamol

  Molecular Processing Made Easy.

  Language:Python45247

• BradyAJohnston/MolecularNodes

  Toolbox for molecular animations in Blender, powered by Geometry Nodes.

  Language:Python88183

• microsoft/Graphormer

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

  Language:Python2.1k333

• DrrDom/crem

  CReM: chemically reasonable mutations framework

  Language:Jupyter Notebook19838

• openmm/openmm

  OpenMM is a toolkit for molecular simulation using high performance GPU code.

  Language:C++1.5k512

• duerrsimon/substrate-scope-plot

  Language:Jupyter Notebook5212

• whitead/dmol-book

  Deep learning for molecules and materials book

  Language:Jupyter Notebook606120

• synercys/annotated_latex_equations

  Examples of how to create colorful, annotated equations in Latex using Tikz.

  Language:TeX3.7k215

• aqlaboratory/openfold

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

  Language:Python2.7k509

• GSK-AI/meta-learning-qsar

  Meta-Learning GNN Initializations for Low-Resource Molecular Property Prediction

  Language:Python294

• susanli2016/Machine-Learning-with-Python

  Python code for common Machine Learning Algorithms

  Language:Jupyter Notebook4.3k4.8k

• RosettaCommons/RoseTTAFold

  This package contains deep learning models and related scripts for RoseTTAFold

  Language:Python2k436

• divelab/MoleculeX

  Language:Python15926

• Nyandwi/machine_learning_complete

  A comprehensive machine learning repository containing 30+ notebooks on different concepts, algorithms and techniques.

  Language:Jupyter Notebook4.6k750

• deepchem/DeepLearningLifeSciences

  Example code from the book "Deep Learning for the Life Sciences"

  Language:Jupyter Notebook348150

• deepchem/deepchem

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

  Language:Python5.4k1.7k

• Mariewelt/OpenChem

  OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

  Language:Python669112

• SJ001/AI-Feynman

  Language:Python630188

• reymond-group/smilesDrawer

  A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.

  Language:JavaScript43567

• whitead/graphnmr

  Language:Python81

• google-deepmind/jraph

  A Graph Neural Network Library in Jax

  Language:Python1.4k88

• deepchem/jaxchem

  JAXChem is a JAX-based deep learning library for complex and versatile chemical modeling

  Language:Python7710

• coarse-graining/cgnet

  learning coarse-grained force fields

  Language:Python5626

• ur-whitelab/hoomd-tf

  A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD

  Language:Python308