Alternatives and similar repositories for TransPolymer

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

• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆85Updated 4 years ago
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆143Updated last year
• owencqueen / PolymerGNN
  Polymer property prediction with GNNs and deep set learning.
  ☆25Updated 2 years ago
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆63Updated 2 months ago
• hspark1212 / MOFTransformer
  Universal Transfer Learning in Porous Materials, including MOFs.
  ☆114Updated last year
• Henrium / MolSets
  Molecular graph deep sets learning for mixture property modeling.
  ☆31Updated 11 months ago
• parkjunkil / MOFFUSION
  Multi-modal conditioning diffusion model for MOFs generation
  ☆41Updated 2 months ago
• Ramprasad-Group / canonicalize_psmiles
  Tool for the canonicalization of Polymer SMILES (P🙂) strings
  ☆34Updated last year
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆115Updated last year
• Ramprasad-Group / polyVERSE
  polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.
  ☆30Updated last month
• materials-data-facility / matchem-llm
  A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications
  ☆100Updated last year
• EmperorJia / EquiCSP
  Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)
  ☆27Updated last year
• llnl / graphite
  A repository for implementing graph network models based on atomic structures.
  ☆102Updated last year
• sarpaykent / GotenNet
  [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks
  ☆60Updated 3 months ago
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆88Updated 4 months ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆132Updated this week
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆47Updated 3 weeks ago
• schwallergroup / AdsMT
  Multimodal Transformer for Predicting Global Minimum Adsorption Energy
  ☆27Updated 9 months ago
• facebookresearch / JMP
  Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.
  ☆61Updated last year
• jiaor17 / DiffCSP
  [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"
  ☆142Updated 9 months ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆85Updated last month
• zcao0420 / MOFormer
  Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction
  ☆59Updated 2 years ago
• vldgroup / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆119Updated last month
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆20Updated last year
• isayevlab / AIMNet2
  ☆158Updated last year
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆74Updated 7 months ago
• eltonpan / zeosyn_dataset
  ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-learning Rationalization of Hydrothermal Parameters (ACS Central Scien…
  ☆29Updated 4 months ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆66Updated 4 months ago
• ixsluo / cond-cdvae
  An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
  ☆26Updated last year
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆58Updated 11 months ago