Alternatives and similar repositories for react-ot

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

• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆40Updated last year
• facebookresearch / JMP
  Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.
  ☆60Updated 10 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆60Updated last week
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆109Updated last month
• isayevlab / aimnetcentral
  ☆36Updated last month
• bytedance / byteff
  byteff source code
  ☆74Updated 6 months ago
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆60Updated 9 months ago
• ASK-Berkeley / EScAIP
  [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
  ☆52Updated 5 months ago
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆35Updated 8 months ago
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆50Updated 2 years ago
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆137Updated last year
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆43Updated 7 months ago
• ASK-Berkeley / MLFF-distill
  [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …
  ☆19Updated 4 months ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆77Updated 3 months ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• thomasple / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆57Updated 3 weeks ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆52Updated last week
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆38Updated 2 months ago
• 20171130 / Equivariant-NN-Zoo
  A library for building equivariant neural networks and a zoo of implementations & examples.
  ☆32Updated 3 years ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆45Updated last year
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated 11 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆66Updated 4 months ago
• hkqiu / Unified_ML4Polymers
  Unified machine learning model for predicting polymer properties through human language instructions
  ☆19Updated 3 months ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆78Updated 3 years ago
• qcscine / chemoton
  ☆51Updated last year
• raghurama123 / qm9pack
  A Python package for data-mining the QM9 dataset
  ☆18Updated 5 months ago
• aspuru-guzik-group / group-selfies
  ☆66Updated 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 5 months ago
• jintuzhang / gnncv
  Descriptors-free Collective Variables From Geometric Graph Neural Networks.
  ☆11Updated 8 months ago
• aspuru-guzik-group / JANUS
  Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
  ☆84Updated 3 years ago