Alternatives and similar repositories for mlchempapers

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

• deepchem / torchchem
  An experimental repo for experimenting with PyTorch models
  ☆35Updated 2 years ago
• chennnnnyize-zz / Generative-Molecules
  ☆31Updated 6 years ago
• wenhao-gao / askcos_synthesizability
  ☆28Updated 2 years ago
• schrodinger / schrodingerdeepchem
  Deep-learning models for Drug Discovery and Quantum Chemistry
  ☆27Updated 7 years ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆71Updated 2 years ago
• rdkit / OCEAN
  OCEAN - Optimized Cross rEActivity estimatioN
  ☆11Updated 5 years ago
• LamUong / Generate-novel-molecules-with-LSTM
  Novel molecules generation with LSTM
  ☆17Updated 4 years ago
• rdkit / conda-rdkit
  Conda build recipe for the rdkit
  ☆51Updated 3 years ago
• jensengroup / GB-GM
  Graph-based generative model
  ☆23Updated 6 years ago
• deepchem / deepdock
  An experimental package for deep learning for molecular docking
  ☆20Updated 5 years ago
• rdkit / CheTo
  CheTo - Chemical Topic Modeling
  ☆32Updated 4 years ago
• SeonghwanSeo / BBAR
  Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)
  ☆31Updated last month
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆31Updated last year
• nyu-dl / dl4chem-geometry
  ☆63Updated 6 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
• cisert / bcpaff
  Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning
  ☆12Updated last year
• davkovacs / MTExplainer
  This is an updated version of the MolecularTransformer of Schwaller et. al.
  ☆13Updated 3 years ago
• jaechanglim / CH485---Artificial-Intelligence-and-Chemistry
  CH485 - Artificial Intelligence and Chemistry
  ☆14Updated 5 years ago
• GUR9000 / KerasNeuralFingerprint
  Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size
  ☆24Updated 8 years ago
• mdtraj / nma
  Normal Mode Analysis for Macromolecules
  ☆17Updated 8 years ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆20Updated last year
• choderalab / gimlet
  Graph Inference on MoLEcular Topology
  ☆26Updated 2 years ago
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 4 years ago
• msultan / vde_metadynamics
  Enhanced protein mutational sampling using time-lagged variational autoencoders
  ☆30Updated 6 years ago
• PaccMann / paccmann_rl
  Code pipeline for the PaccMann^RL in iScience: https://www.cell.com/iscience/fulltext/S2589-0042(21)00237-6
  ☆32Updated 3 years ago
• CSBG-LSU / BionoiNet
  Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.
  ☆20Updated 3 years ago
• Accio / AMIDD
  Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)
  ☆31Updated 5 months ago
• CCBatIIT / AlGDock
  Molecular docking with Alchemical Interaction Grids
  ☆28Updated last week
• swansonk14 / chemprop-factor
  Matrix factorization and deep learning for molecular property prediction
  ☆13Updated 6 years ago
• kheyer / Deep-Synthesis
  A deep learning framework for predicting chemical synthesis
  ☆23Updated 9 months ago