Alternatives and similar repositories for molecular_synthesis_and_reconstruction

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

• FredrikSvenssonUK / tox21_conformal
  ☆12Updated 4 years ago
• pnnl / mol_dgnn
  Molecular Dynamic Graph Neural Network
  ☆20Updated 4 years ago
• exalearn / molecular-graph-descriptors
  Codebase to accompany the paper A Look Inside the Black Box: Using Graph-Theoretical Descriptors to Interpret a Continuous-Filter Convolu…
  ☆12Updated 4 years ago
• dcccc / LC_NET
  a universal machine learning model for predicting properties of Chemical Compounds
  ☆11Updated 6 years ago
• liamlio / MolGAN
  AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules
  ☆10Updated 5 years ago
• jsschreck / retroRL
  Learning retrosynthetic pathway design using simulated experience
  ☆20Updated 6 years ago
• ejklike / tied-twoway-transformer
  ☆10Updated 4 years ago
• drigoni / ConditionalCGVAE
  Conditional Constrained Graph Variational Autoencoders (CCGVAE) for Molecule Design
  ☆19Updated 5 years ago
• lucianlschan / Conformer-Geometry
  ☆12Updated 7 years ago
• georgelamb19 / chempropBayes
  Bayesian MPNNs for Molecular Property Prediction
  ☆29Updated 4 years ago
• globus-labs / toxicity-prediction
  Collection of machine learning models for predicting toxicity of molecules
  ☆12Updated 5 years ago
• NREL / polyID
  ☆16Updated last month
• piyushtagade / SLAMDUNCS
  A deep learning Bayesian framework for attribute driven inverse materials design
  ☆15Updated 5 years ago
• GLambard / inverse-molecular-design
  Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…
  ☆16Updated 7 years ago
• ahmetrifaioglu / DEEPScreen
  Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds
  ☆10Updated 5 years ago
• stewu5 / HighTCond_Polymer_iqspr
  R codes for generating candidates of novel polymers with high thermal conductivity using iqspr (R package)
  ☆14Updated 6 years ago
• theochem / B3clf
  Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.
  ☆13Updated 4 months ago
• n-yoshikawa / ob-fragment-generation
  ☆13Updated 6 years ago
• gmum / metstab-shap
  Analyse metabolic stability predictions using SHapley Additive exPlanations.
  ☆11Updated 2 years ago
• PattanaikL / chiral_gnn
  ☆21Updated 3 years ago
• itakigawa / pyg_chemprop
  A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.
  ☆23Updated 3 years ago
• ht0620 / mlsolva
  A deep learning solvation model
  ☆13Updated 4 years ago
• Qi-max / gnn-for-glass
  ☆18Updated 4 years ago
• cyclica / deriver
  ☆11Updated 2 years ago
• seokhokang / graphvae_compress
  Compressed Graph Representation for Scalable Molecular Graph Generation
  ☆11Updated 5 years ago
• MaginnGroup / SP_ML_CC
  GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"
  ☆12Updated last year
• Ryan-Rhys / Constrained-Bayesian-Optimisation-for-Automatic-Chemical-Design
  Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…
  ☆51Updated 3 years ago
• urchade / molgen
  Molecule SMILES generation with GAN and Reinforcement Learning (Training Language GAN from scratch)
  ☆13Updated 4 years ago
• tiwarylab / TERP
  Thermodynamically Explainable Representations of AI and other black-box Paradigms
  ☆33Updated last year
• Jonas-Verhellen / Argenomic
  Argenomic is a quality-diversity (or illumination) algorithm for optimization of small organic molecules.
  ☆17Updated last year