Alternatives and similar repositories for cG-SchNet:

Users that are interested in cG-SchNet are comparing it to the libraries listed below

• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆56Updated 4 months ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆47Updated 2 years ago
• wwang2 / CoarseGrainingVAE
  Geometric super-resolution for molecular geometries
  ☆39Updated 2 years ago
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 3 years ago
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆32Updated last year
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆75Updated last year
• shehzaidi / pre-training-via-denoising
  Official implementation of pre-training via denoising for TorchMD-NET
  ☆89Updated 2 years ago
• aspuru-guzik-group / group-selfies
  ☆59Updated last year
• ncfrey / litmatter
  Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
  ☆70Updated last year
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆111Updated 4 months ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆61Updated 2 weeks ago
• jules-leguy / EvoMol
  Evolutionary algorithm for the optimization of molecular properties
  ☆55Updated last month
• DirectMolecularConfGen / DMCG
  ☆51Updated 2 years ago
• coleygroup / Graph2SMILES
  ☆54Updated last year
• kaist-amsg / LocalTransform
  Predicting Organic Reactivity with LocalTransform
  ☆44Updated 8 months ago
• MinkaiXu / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆46Updated 3 years ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆39Updated 2 years ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆65Updated 3 years ago
• keiradams / ChIRo
  Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"
  ☆53Updated 3 years ago
• qiangbo1222 / HierDiff
  Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D
  ☆41Updated last year
• Ishan-Kumar2 / Molecular_VAE_Pytorch
  PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
  ☆28Updated 4 years ago
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆38Updated 3 weeks ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆74Updated 11 months ago
• gncs / graphdg
  Generative model for molecular distance geometry
  ☆38Updated 2 years ago
• torchmd / torchmd-protein-thermodynamics
  Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
  ☆78Updated last month
• cieplinski-tobiasz / smina-docking-benchmark
  ☆70Updated 2 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆32Updated last year
• pengxingang / MolDiff
  MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
  ☆47Updated 8 months ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆46Updated last year