Alternatives and similar repositories for GeometricTransformerMolecule

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

• lowkc / solv_gnn
  GNNs for predicting solubility of molecules in organic solvents using PyTorch and DGL
  ☆12Updated 3 years ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆51Updated 3 years ago
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆45Updated last year
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆26Updated 3 years ago
• Augus1999 / bayesian-flow-network-for-chemistry
  ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.
  ☆27Updated last week
• DirectMolecularConfGen / DMCG
  ☆60Updated 3 years ago
• juanniwu / t-SMILES
  ☆39Updated 8 months ago
• idrugLab / hignn
  Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"
  ☆52Updated 3 years ago
• vgsatorras / probai
  Deep Generative Models: Diffusion Models for Molecule Generation
  ☆10Updated last year
• keiradams / ChIRo
  Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"
  ☆56Updated 4 years ago
• schwallergroup / mhnn
  Molecular Hypergraph Neural Network
  ☆43Updated 5 months ago
• Curtis-Wu / Equivariant-Graph-Transformer
  A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.
  ☆23Updated 2 years ago
• pnnl / solubility-prediction-paper
  ☆15Updated 3 years ago
• schwallergroup / saturn
  Sample-efficient Generative Molecular Design using Memory Manipulation
  ☆67Updated 6 months ago
• meilerlab / MolKGNN
  MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…
  ☆20Updated 2 years ago
• hogru / MolReactGen
  Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implement…
  ☆18Updated last year
• NTU-MedAI / MolFrag
  Obtain and organize all feasible fragmentation of molecular methods
  ☆33Updated 2 years ago
• daenuprobst / molsetrep
  Molecular Set Representation Learning
  ☆50Updated 5 months ago
• rnepal2 / Solubility-Prediction-with-Graph-Neural-Networks
  GNN, GCN, Molecular Solubility, RDKit, Cheminformatics
  ☆45Updated 6 months ago
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆56Updated last week
• schwallergroup / steer
  ☆42Updated 3 weeks ago
• chao1224 / GeoSSL
  GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…
  ☆47Updated 2 years ago
• Hyunseung-Kim / molGCT
  ☆26Updated last year
• Rose-STL-Lab / LIMO
  generative model for drug discovery
  ☆64Updated last month
• coleygroup / DiffMS
  ☆97Updated 5 months ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆71Updated 9 months ago
• linminhtoo / neuralsym
  Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication
  ☆35Updated 3 years ago
• alxfgh / Large-Language-Models-in-Chemistry
  Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…
  ☆68Updated 2 years ago
• HelloJocelynLu / EFGs
  A simple molecule fragmentation method.
  ☆40Updated 2 years ago
• HHW-zhou / LLM4Mol
  A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, p…
  ☆43Updated 2 years ago