Alternatives and similar repositories for deepKNet:

Users that are interested in deepKNet are comparing it to the libraries listed below

• TUM-DAML / synthetic_coordinates
  Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)
  ☆29Updated last year
• simpleinvariance / UniversalNetwork
  ☆16Updated 2 years ago
• guanjq / confopt_official
  The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)
  ☆36Updated 2 years ago
• jaechanglim / CH485---Artificial-Intelligence-and-Chemistry
  CH485 - Artificial Intelligence and Chemistry
  ☆14Updated 5 years ago
• pfnet-research / hierarchical-molecular-learning
  Implementation of "Semi-supervised learning of hierarchical representations of molecules using neural message passing" (arXiv:1711.10168)
  ☆14Updated 6 years ago
• binghong-ml / MolEvol
  Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"
  ☆28Updated 3 years ago
• tsudalab / FL_ChemTS
  molecule design for fluorescence
  ☆11Updated 3 years ago
• ibm-research-tokyo / graph_grammar
  Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"
  ☆38Updated last month
• lucidrains / lie-transformer-pytorch
  Implementation of Lie Transformer, Equivariant Self-Attention, in Pytorch
  ☆88Updated 3 years ago
• Bayer-Group / eqgat
  Research repository for the proposed equivariant graph attention network that operates on large biomolecules proposed by Le et al. (2022)
  ☆18Updated 2 years ago
• lucidrains / geometric-vector-perceptron
  Implementation of Geometric Vector Perceptron, a simple circuit for 3d rotation equivariance for learning over large biomolecules, in Pyt…
  ☆72Updated 3 years ago
• iskyzh / ml-gcn
  Course project for CS410. Drug Molecular Toxicity Prediction with GCN + Cloud ML Infra.
  ☆10Updated 3 years ago
• dhroth / c5t5
  Official Implementation of "C5T5: Controllable Generation of Organic Molecules with Transformers"
  ☆24Updated 3 years ago
• Open-Catalyst-Project / ocpapi
  ☆14Updated 8 months ago
• zrqiao / torch-gauge
  A light-weight PyTorch extension for equivariant deep learning
  ☆15Updated 5 months ago
• gcucurull / jax-gcn
  Graph Convolutional Networks in JAX
  ☆31Updated 4 years ago
• deepchem / deepdock
  An experimental package for deep learning for molecular docking
  ☆20Updated 4 years ago
• google-research / protein-ligand-binding-free-energy-calculations
  ☆13Updated last year
• choderalab / gimlet
  Graph Inference on MoLEcular Topology
  ☆26Updated last year
• lollcat / se3-augmented-coupling-flows
  SE(3) Equivariant Augmented Coupling Flows. NeurIPS 2023.
  ☆23Updated 9 months ago
• YuGuangWang / PAN
  Path integral based convolution and pooling
  ☆29Updated last year
• gallego-posada / eman
  Equivariant Mesh Attention Networks
  ☆21Updated 2 years ago
• nyu-dl / dl4chem-geometry
  ☆62Updated 5 years ago
• zlin7 / CGNet
  ☆66Updated last year
• Ryan-Rhys / FlowMO
  Library for training Gaussian Processes on Molecules
  ☆36Updated 2 years ago
• horacepan / CCN
  Sample pytorch implementation of Covariant Compositional Networks
  ☆13Updated 6 years ago
• rochesterxugroup / DSGPM
  Deep Supervised Graph Partitioning Model
  ☆14Updated 3 years ago