Alternatives and similar repositories for react-ot:

Users that are interested in react-ot are comparing it to the libraries listed below

• aspuru-guzik-group / group-selfies
  ☆60Updated last year
• ncfrey / litmatter
  Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
  ☆70Updated last year
• noegroup / flowm
  Flow-matching for coarse graining of miniproteins.
  ☆18Updated 2 years ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆75Updated last year
• facebookresearch / JMP
  Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.
  ☆56Updated 6 months ago
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆33Updated last year
• schwallergroup / saturn
  Sample-efficient Generative Molecular Design using Memory Manipulation
  ☆33Updated 5 months ago
• mirunacrt / synflownet
  A GFlowNet with a chemical synthesis action space.
  ☆51Updated 3 months ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆47Updated 2 years ago
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆46Updated last year
• vict0rsch / faenet
  ☆34Updated 2 months ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆39Updated 2 years ago
• daenuprobst / molsetrep
  Molecular Set Representation Learning
  ☆48Updated 5 months ago
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆58Updated 6 months ago
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆41Updated last month
• MinkaiXu / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆46Updated 3 years ago
• garywei944 / ChemFlow
  Uncover meaningful structures of latent spaces learned by generative models with flows!
  ☆42Updated last year
• kaist-amsg / LocalTransform
  Predicting Organic Reactivity with LocalTransform
  ☆46Updated last month
• atomistic-machine-learning / cG-SchNet
  cG-SchNet - a conditional generative neural network for 3d molecular structures
  ☆61Updated 2 years ago
• zrqiao / torch-gauge
  A light-weight PyTorch extension for equivariant deep learning
  ☆16Updated 2 months ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆33Updated last year
• atomicarchitects / DeNS
  [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
  ☆33Updated 3 months ago
• tuanle618 / eqgat-diff
  ☆12Updated last year
• microsoft / MOFDiff
  Coarse-grained Diffusion for Metal-Organic Framework Design
  ☆42Updated 10 months ago
• wwang2 / CoarseGrainingVAE
  Geometric super-resolution for molecular geometries
  ☆40Updated 2 years ago
• alexarnimueller / surf
  Simple User-Friendly Reaction Format
  ☆17Updated 6 months ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆45Updated 3 years ago
• c-tl / GeoMFormer
  ☆16Updated 10 months ago
• davidbuterez / multi-fidelity-gnns-for-drug-discovery-and-quantum-mechanics
  Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…
  ☆27Updated 9 months ago
• shehzaidi / pre-training-via-denoising
  Official implementation of pre-training via denoising for TorchMD-NET
  ☆91Updated 2 years ago