Alternatives and similar repositories for polymer-chemprop-data

Users that are interested in polymer-chemprop-data are comparing it to the libraries listed below

• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆41Updated 2 years ago
• compsciencelab / torchmd-exp
  Implementation of Differentiable Molecular Simulations with torchMD.
  ☆15Updated last year
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆41Updated 2 weeks ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• luigibonati / deep-learning-slow-modes
  Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
  ☆20Updated last year
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆44Updated last month
• TheJacksonLab / OpenMacromolecularGenome
  ☆20Updated 5 months ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆46Updated 3 years ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆39Updated last year
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆26Updated 2 years ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆39Updated 2 months ago
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆31Updated last year
• NREL / m2p
  ☆31Updated 11 months ago
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆35Updated 6 months ago
• thomasple / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆57Updated last week
• NREL / nfp
  Keras layers for end-to-end learning with rdkit and pymatgen
  ☆60Updated last year
• hsidky / srv
  ☆14Updated 5 years ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆52Updated 10 months ago
• NREL / polyID
  ☆15Updated last month
• isayevlab / aimnetcentral
  ☆33Updated 3 weeks ago
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆18Updated 2 years ago
• andrrizzi / tfep-revisited-2021
  Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…
  ☆13Updated 3 years ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆39Updated 2 years ago
• olsenlabmit / BCDB
  The Block Copolymer Phase Behavior Database (BCDB)
  ☆18Updated last year
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years 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
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆37Updated 2 years ago
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆37Updated 2 weeks ago
• Ramprasad-Group / psmiles
  Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint
  ☆34Updated 10 months ago