Alternatives and similar repositories for AI4Chem

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

• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• rxn4chemistry / rxn-reaction-preprocessing
  Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.
  ☆13Updated 2 weeks ago
• haoteli / MOSAIC
  Multiple Optimized Specialists for AI-Driven Chemical Predictions
  ☆19Updated 3 months ago
• MolecularAI / reaction-graph-link-prediction
  ☆15Updated 10 months ago
• GT4SD / molgx-core
  IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.
  ☆15Updated 2 years ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• hogru / MolReactGen
  Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implement…
  ☆17Updated last year
• rxn4chemistry / smiles2actions
  Action sequence prediction for arbitrary chemical equations
  ☆26Updated 4 years ago
• dkoes / conformer_analysis
  ☆17Updated 2 years ago
• grisoniFr / de_novo_design_RNN
  Code for "De novo molecular design with chemical language models"
  ☆13Updated 3 years ago
• learningmatter-mit / PatentChem
  Downloads USPTO patents and finds molecules related to keyword queries
  ☆64Updated 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
  ☆15Updated last year
• jiangfeng1124 / ChemRxnExtractor
  Toolkit for Chemical Reaction Extraction from Scientific Literature (JCIM 2021)
  ☆75Updated 3 years 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 4 months ago
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆39Updated last month
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆26Updated 2 years ago
• BLarzalere / AI-De-Novo-Molecule-Design
  Deep learning AI for generating new molecules that bond to the COVID-19.
  ☆12Updated 4 years ago
• rnepal2 / Solubility-Prediction-with-Graph-Neural-Networks
  GNN, GCN, Molecular Solubility, RDKit, Cheminformatics
  ☆44Updated 2 months ago
• Ozymandias314 / MolDetect
  A Sequence Generation Model for Reaction Diagram Parsing
  ☆25Updated last month
• markmartorilopez / OChemR
  From a chemical reaction image, detect and classify molecules, text and arrows by using the Vision Transformer DETR. Comparisons with we…
  ☆58Updated 2 years ago
• webbtheosim / poly-topoGNN-vae
  ☆17Updated last year
• gregory-kyro / ChemSpaceAL
  ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation
  ☆16Updated last year
• swansonk14 / chemfunc
  Useful functions for working with small molecules
  ☆53Updated 7 months ago
• AI4ChemS / Eunomia
  Chemist AI Agent for Developing Materials Datasets with Natural Language Prompts
  ☆54Updated 9 months ago
• ncfrey / litmatter
  Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
  ☆75Updated last year
• drewnutt / open_combind
  Open-source docking pipeline leveraging pairwise statistics
  ☆12Updated last year
• reymond-group / CASP-and-dataset-performance
  Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.
  ☆47Updated 4 years ago
• schwallergroup / saturn
  Sample-efficient Generative Molecular Design using Memory Manipulation
  ☆60Updated 2 months ago
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆30Updated 3 years ago