topazape / molecular-VAE

Related projects ⓘ

Alternatives and complementary repositories for molecular-VAE

• aksub99 / molecular-vae
  Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
  ☆63Updated 3 years ago
• nyu-dl / dl4chem-mgm
  ☆68Updated 2 years ago
• marcopodda / fragment-based-dgm
  Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)
  ☆66Updated 2 years ago
• Dierme / latent-gan
  An implementation of the Latent Gan as discribed in the publication [cite]
  ☆57Updated 3 years ago
• ardigen / mol-cycle-gan
  Mol-CycleGAN - a generative model for molecular optimization
  ☆75Updated 5 years ago
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 3 years ago
• kaist-amsg / LocalTransform
  Predicting Organic Reactivity with LocalTransform
  ☆37Updated 4 months ago
• MinkaiXu / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆45Updated 3 years ago
• jaechanglim / CVAE
  github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"
  ☆99Updated 2 years ago
• undeadpixel / reinvent-randomized
  Recurrent Neural Network using randomized SMILES strings to generate molecules
  ☆87Updated 4 years ago
• Rose-STL-Lab / LIMO
  generative model for drug discovery
  ☆58Updated last year
• atomistic-machine-learning / cG-SchNet
  cG-SchNet - a conditional generative neural network for 3d molecular structures
  ☆53Updated last year
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆64Updated 3 years ago
• yvquanli / TrimNet
  Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "
  ☆51Updated last year
• AITRICS / FREED
  Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)
  ☆51Updated 2 years ago
• masashitsubaki / molecularGNN_3Dstructure
  Graph neural network (GNN) for molecular property prediction (3D structure)
  ☆93Updated 3 years ago
• undeadpixel / reinvent-scaffold-decorator
  A SMILES-based encoder-decoder architecture for molecular scaffold decoration
  ☆78Updated 4 years ago
• Ishan-Kumar2 / Molecular_VAE_Pytorch
  PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
  ☆27Updated 3 years ago
• dbkgroup / prop_gen
  A novel hybrid method for generating molecules with desired property scores.
  ☆41Updated 3 years ago
• nyu-dl / dl4chem-geometry
  ☆62Updated 5 years ago
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆135Updated 9 months ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆45Updated 2 years ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆76Updated 3 years ago
• gicsaw / ARAE_SMILES
  ☆25Updated 4 years ago
• kaist-amsg / LocalRetro
  Retrosynthesis prediction for organic molecules with LocalRetro
  ☆82Updated 5 months ago
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆121Updated 3 months ago
• jaechanglim / GGM
  graph generative model for molecule
  ☆37Updated 4 years ago
• IBM / QMO
  Code and data for QMO https://arxiv.org/abs/2011.01921
  ☆34Updated 3 years ago
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆140Updated 2 years ago
• stan-his / DeepFMPO
  Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
  ☆67Updated 3 years ago