chenruduan

chenruduan's Stars

• chenruduan/OAReactDiff

  An object-aware diffusion model for generating chemical reactions

  Language:Python10022

• orbital-materials/orb-models

  ORB forcefield models from Orbital Materials

  Language:Python15719

• hkneiding/PL-MOGA

  Pareto Lighthouse Multiobjective Genetic Algorithm for the de novo design of transition metal complexes.

  Language:Python41

• rxn4chemistry/sac-action-extraction

  Extraction of single-atom catalyst synthesis actions with transformers.

  Language:Python32

• AI4ChemS/Eunomia

  Chemist AI Agent for Developing Materials Datasets with Natural Language Prompts

  Language:Python345

• google-deepmind/materials_discovery

  Language:Jupyter Notebook871138

• generatebio/chroma

  A generative model for programmable protein design

  Language:Python65984

• yuanqidu/M2Hub

  Language:Python403

• yuanqidu/LeftNet

  Language:Python465

• tilde-lab/awesome-materials-informatics

  Curated list of known efforts in materials informatics, i.e. in modern materials science

  37185

• IBM/molformer

  Repository for MolFormer

  Language:Jupyter Notebook25341

• mir-group/allegro

  Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

  Language:Python32746

• leojklarner/gauche

  A Library for Gaussian Processes in Chemistry

  Language:Jupyter Notebook20522

• divelab/DIG

  A library for graph deep learning research

  Language:Python1.9k281

• facebookresearch/esm

  Evolutionary Scale Modeling (esm): Pretrained language models for proteins

  Language:Python3.2k627

• google/learned_optimization

  Language:Python74362

• deepmodeling/deepmd-kit

  A deep learning package for many-body potential energy representation and molecular dynamics

  Language:C++1.5k504

• thorben-frank/mlff

  Build neural networks for machine learning force fields with JAX

  Language:Python7815

• Chen-Cai-OSU/awesome-equivariant-network

  Paper list for equivariant neural network

  984104

• Hanrui-Wang/quantum-computer-systems-lectures

  Language:Python307

• microsoft/DeepSpeed

  DeepSpeed is a deep learning optimization library that makes distributed training and inference easy, efficient, and effective.

  Language:Python35k4.1k

• THGLab/NewtonNet

  A Newtonian message passing network for deep learning of interatomic potentials and forces

  Language:Python2911

• zhangylch/Physically-motivated-Recursively-Embedded-Atom-Neural-Networks

  Language:Python101

• JoshRackers/equivariant_electron_density

  Generate and predict molecular electron densities with Euclidean Neural Networks

  Language:Python4015

• MolSSI-MDI/MDI_Library

  A library that enables code interoperability via the MolSSI Driver Interface.

  Language:C3211

• dmlc/dgl

  Python package built to ease deep learning on graph, on top of existing DL frameworks.

  Language:Python13.4k3k

• pyg-team/pytorch_geometric

  Graph Neural Network Library for PyTorch

  Language:Python21.1k3.6k

• atomistic-machine-learning/schnetpack

  SchNetPack - Deep Neural Networks for Atomistic Systems

  Language:Python774214

• danielegrattarola/spektral

  Graph Neural Networks with Keras and Tensorflow 2.

  Language:Python2.4k334

• Andrew-S-Rosen/QMOF

  The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.

  Language:Python12224