Alternatives and similar repositories for AI4Chem

Users that are interested in AI4Chem are comparing it to the libraries listed below

• haoteli / MOSAIC
  Multiple Optimized Specialists for AI-Driven Chemical Predictions
  ☆19Updated last month
• GT4SD / molgx-core
  IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.
  ☆15Updated 3 years ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• MolecularAI / reaction-graph-link-prediction
  ☆16Updated last year
• learningmatter-mit / PatentChem
  Downloads USPTO patents and finds molecules related to keyword queries
  ☆67Updated 2 years ago
• grisoniFr / de_novo_design_RNN
  Code for "De novo molecular design with chemical language models"
  ☆13Updated 4 years ago
• rxn4chemistry / rxn-reaction-preprocessing
  Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.
  ☆14Updated 3 months ago
• dkoes / conformer_analysis
  ☆18Updated 2 years ago
• chemprop / chemprop_benchmark
  Chemprop benchmarking scripts and data for v1
  ☆28Updated last year
• rinikerlab / RDKit_mETKDG
  A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.
  ☆11Updated 6 years ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 3 years ago
• davkovacs / MTExplainer
  This is an updated version of the MolecularTransformer of Schwaller et. al.
  ☆14Updated 3 years ago
• zoom-wang112358 / MOLLEO
  Source code of MOLLEO
  ☆52Updated 5 months ago
• yasminenahal / hitl-al-gomg
  Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…
  ☆15Updated 7 months ago
• lherron2 / thermomaps-ising
  ☆11Updated last year
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆25Updated last year
• hesther / templatecorr
  Hierarchical template correction for chemical reactions
  ☆18Updated last year
• MolecularAI / reinforcement-learning-active-learning
  ☆11Updated last year
• rxn4chemistry / smiles2actions
  Action sequence prediction for arbitrary chemical equations
  ☆26Updated 4 years ago
• drewnutt / open_combind
  Open-source docking pipeline leveraging pairwise statistics
  ☆14Updated last year
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆26Updated 3 years ago
• ZimmermanGroup / ActiveTransfer
  ☆15Updated 3 years ago
• BLarzalere / AI-De-Novo-Molecule-Design
  Deep learning AI for generating new molecules that bond to the COVID-19.
  ☆12Updated 5 years ago
• UA-Libraries-Research-Data-Services / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆38Updated last year
• hogru / MolReactGen
  Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implement…
  ☆18Updated last year
• ncfrey / litmatter
  Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
  ☆75Updated 2 years ago
• schwallergroup / saturn
  Sample-efficient Generative Molecular Design using Memory Manipulation
  ☆67Updated 6 months ago
• rnepal2 / Solubility-Prediction-with-Graph-Neural-Networks
  GNN, GCN, Molecular Solubility, RDKit, Cheminformatics
  ☆45Updated 6 months ago
• ecrl / graphchem
  Graph-based machine learning for chemical property prediction
  ☆32Updated 10 months ago
• openmm / openmm-cookbook
  The OpenMM Cookbook and Tutorials
  ☆52Updated last week