Alternatives and similar repositories for probai

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

• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆43Updated 3 weeks ago
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆41Updated last year
• Ishan-Kumar2 / Molecular_VAE_Pytorch
  PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
  ☆30Updated 4 years ago
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆36Updated last year
• atomistic-machine-learning / cG-SchNet
  cG-SchNet - a conditional generative neural network for 3d molecular structures
  ☆61Updated 2 years ago
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆59Updated 8 months ago
• qiangbo1222 / HierDiff
  Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D
  ☆48Updated 2 years ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆47Updated 2 years ago
• schwallergroup / saturn
  Sample-efficient Generative Molecular Design using Memory Manipulation
  ☆57Updated last month
• Genentech / voxmol
  ☆18Updated last year
• pengxingang / MolDiff
  MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
  ☆64Updated 11 months ago
• guanjq / LinkerNet
  The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)
  ☆12Updated last year
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆65Updated 7 months ago
• learningmatter-mit / matex
  Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materi…
  ☆20Updated 4 months ago
• mirunacrt / synflownet
  A GFlowNet with a chemical synthesis action space.
  ☆78Updated 5 months ago
• Augus1999 / bayesian-flow-network-for-chemistry
  ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.
  ☆25Updated last week
• juanniwu / t-SMILES
  ☆34Updated 3 months ago
• lowkc / solv_gnn
  GNNs for predicting solubility of molecules in organic solvents using PyTorch and DGL
  ☆12Updated 2 years ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆41Updated 2 years ago
• seokhokang / reaction_yield_nn
  Uncertainty-aware prediction of chemical reaction yields with graph neural networks
  ☆23Updated 8 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆73Updated last week
• owencqueen / PolymerGNN
  Polymer property prediction with GNNs and deep set learning.
  ☆21Updated 2 years ago
• DeepLearningPS / EcConf
  EC-Conf: An Ultra-fast Diffusion Model for Molecular conformation Generation with Equivariant Consistency
  ☆13Updated last year
• jostorge / diffusion-hopping
  DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping
  ☆32Updated last year
• jiaor17 / 3D-EMGP
  [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"
  ☆34Updated 10 months ago
• OdinZhang / SDEGen
  ☆23Updated 2 years ago
• THGLab / LP-PDBBind
  ☆44Updated this week
• olsson-group / ito
  ☆13Updated last year
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆76Updated 2 months ago
• Hyunseung-Kim / molGCT
  ☆26Updated last year