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
  ☆61Updated 2 years ago
• Ishan-Kumar2 / Molecular_VAE_Pytorch
  PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
  ☆29Updated 4 years ago
• kaist-amsg / LocalTransform
  Predicting Organic Reactivity with LocalTransform
  ☆46Updated 2 months ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆47Updated 2 years ago
• aspuru-guzik-group / group-selfies
  ☆62Updated last year
• nyu-dl / dl4chem-mgm
  ☆67Updated 3 years ago
• ml-jku / mhn-react
  Modern Hopfield Network (MHN) for template relevance prediction
  ☆45Updated last year
• aksub99 / molecular-vae
  Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
  ☆65Updated 4 years ago
• Lung-Yi / AutoTemplate
  ☆18Updated 6 months ago
• DirectMolecularConfGen / DMCG
  ☆56Updated 2 years ago
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆59Updated 7 months ago
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆111Updated 7 months ago
• shehzaidi / pre-training-via-denoising
  Official implementation of pre-training via denoising for TorchMD-NET
  ☆90Updated 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"
  ☆79Updated 10 months ago
• snu-micc / LocalMapper
  Precise reaction atom-to-atom mapping with LocalMapper
  ☆37Updated 2 months ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆76Updated last month
• MinkaiXu / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆46Updated 3 years ago
• divelab / GraphBP
  Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
  ☆108Updated last year
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 3 years ago
• guanjq / confopt_official
  The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)
  ☆36Updated 2 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆31Updated last year
• xnuohz / DimeNet-dgl
  A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).
  ☆20Updated last year
• DeepGraphLearning / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆22Updated 3 years ago
• devalab / MoleGuLAR
  Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards
  ☆24Updated last year
• mirunacrt / synflownet
  A GFlowNet with a chemical synthesis action space.
  ☆63Updated 4 months ago
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆49Updated 2 years ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆63Updated 2 years ago
• ninglab / Modof
  The implementation of Modof for Molecule Optimization
  ☆28Updated last year
• tomer196 / GaUDI
  Guided Diffusion Model for Molecular Inverse Design
  ☆19Updated last year
• gncs / graphdg
  Generative model for molecular distance geometry
  ☆39Updated 2 years ago