Alternatives and similar repositories for AugLiChem

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

• atomistic-machine-learning / cG-SchNet
  cG-SchNet - a conditional generative neural network for 3d molecular structures
  ☆65Updated 2 years ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆51Updated 3 years ago
• Ishan-Kumar2 / Molecular_VAE_Pytorch
  PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
  ☆33Updated 4 years ago
• Rose-STL-Lab / LIMO
  generative model for drug discovery
  ☆64Updated 3 months ago
• MinkaiXu / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆46Updated 4 years ago
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 4 years ago
• aspuru-guzik-group / group-selfies
  ☆73Updated 2 years ago
• kaist-amsg / LocalTransform
  Predicting Organic Reactivity with LocalTransform
  ☆51Updated 10 months ago
• keiradams / ChIRo
  Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"
  ☆56Updated 4 years ago
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆64Updated 2 months ago
• aksub99 / molecular-vae
  Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
  ☆68Updated 4 years ago
• HelloJocelynLu / t5chem
  Transformer-based model for chemical reactions
  ☆93Updated 3 weeks ago
• gncs / graphdg
  Generative model for molecular distance geometry
  ☆38Updated 2 years ago
• Lung-Yi / AutoTemplate
  ☆23Updated last year
• MolecularAI / pysmilesutils
  Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
  ☆83Updated last year
• schwallergroup / steer
  ☆44Updated 2 months ago
• shehzaidi / pre-training-via-denoising
  Official implementation of pre-training via denoising for TorchMD-NET
  ☆99Updated 2 years ago
• DirectMolecularConfGen / DMCG
  ☆63Updated 3 years ago
• atomistic-machine-learning / G-SchNet
  G-SchNet - a generative model for 3d molecular structures
  ☆145Updated 2 years ago
• tomer196 / GaUDI
  Guided Diffusion Model for Molecular Inverse Design
  ☆21Updated 2 years ago
• molML / s4-for-de-novo-drug-design
  The official codebase of the paper "Chemical language modeling with structured state space sequence models"
  ☆87Updated last year
• DeepGraphLearning / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆22Updated 4 years ago
• coleygroup / Graph2SMILES
  ☆64Updated 2 years ago
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆115Updated last year
• ncfrey / litmatter
  Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
  ☆75Updated 2 years ago
• linminhtoo / neuralsym
  Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication
  ☆36Updated 3 years ago
• ml-jku / mhn-react
  Modern Hopfield Network (MHN) for template relevance prediction
  ☆48Updated 2 years ago
• divelab / GraphBP
  Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
  ☆111Updated 2 years ago
• chao1224 / Geom3D
  Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
  ☆132Updated last year
• nyu-dl / dl4chem-mgm
  ☆69Updated 3 years ago