Alternatives and similar repositories for POINT2

Users that are interested in POINT2 are comparing it to the libraries listed below

• ohuelab / MMGX
  MMGX: Multiple Molecular Graph eXplainable Discovery
  ☆18Updated 2 months ago
• souyakuchan / LLM_DD_Challenge
  Dashboard for LLM Drug Discovery Challenge.
  ☆13Updated 2 years ago
• Ramprasad-Group / copolymer_informatics
  Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks
  ☆12Updated last year
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆46Updated 4 years ago
• ohuelab / PairMap
  PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…
  ☆12Updated 4 months ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆47Updated 2 years ago
• seokhokang / reaction_yield_nn
  Uncertainty-aware prediction of chemical reaction yields with graph neural networks
  ☆24Updated 10 months ago
• ycu-iil / DyRAMO
  DyRAMO: Dynamic Reliability Adjustment for Multi-objective Optimization
  ☆11Updated 6 months ago
• molecule-generator-collection / ChatChemTS
  ☆20Updated 5 months ago
• HelloJocelynLu / EFGs
  A simple molecule fragmentation method.
  ☆37Updated last year
• schwallergroup / steer
  ☆39Updated last month
• Bayer-Group / xsmiles
  Visualize atom and non-atom attributions and SMILES strings
  ☆48Updated 2 years ago
• learningmatter-mit / matex
  Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materi…
  ☆22Updated 6 months ago
• sekijima-lab / TRACER
  ☆14Updated 2 months ago
• tsa87 / semi-jtvae
  Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…
  ☆12Updated 2 years ago
• toshikiochiai / NPVAE
  ☆26Updated last year
• jidushanbojue / GraphRXN
  GraphRXN
  ☆29Updated 2 years ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆31Updated last year
• chemprop / chemprop_benchmark
  Chemprop benchmarking scripts and data for v1
  ☆28Updated last year
• molML / traversing_chem_space
  ☆27Updated last year
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆41Updated last year
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆22Updated 2 years ago
• pnnl / FragNet
  A Graph Neural Network for molecular property prediction with four levels of Interpretability.
  ☆22Updated 3 weeks ago
• Hyunseung-Kim / molGCT
  ☆26Updated last year
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆41Updated last year
• chuiyang / atom-based_uncertainty_model
  ☆12Updated 11 months ago
• Kitaolab / PaCS-Toolkit
  PaCS-Toolkit: Optimized software utilities for PaCS-MD and following analysis
  ☆19Updated 5 months ago
• Bene94 / SMILES2PropertiesTransformer
  A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
  ☆23Updated last year
• rnepal2 / Solubility-Prediction-with-Graph-Neural-Networks
  GNN, GCN, Molecular Solubility, RDKit, Cheminformatics
  ☆44Updated 3 months ago
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆43Updated last month